Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/237341/Gau-296447.inp" -scrdir="/scratch/webmo-1704971/237341/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 296448. 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 31-Mar-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=64GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) SCRF=(PCM,Solvent=W ater) freq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=2,72=1,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=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=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------- C15H16O5N(-1) SN2 transition state (H2O) ---------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 N 5 B9 4 A8 3 D7 0 O 10 B10 5 A9 4 D8 0 O 10 B11 5 A10 4 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 H 21 B21 20 A20 19 D19 0 H 20 B22 19 A21 18 D20 0 O 19 B23 18 A22 17 D21 0 C 24 B24 19 A23 18 D22 0 H 25 B25 24 A24 19 D23 0 H 25 B26 24 A25 19 D24 0 H 25 B27 24 A26 19 D25 0 H 18 B28 17 A27 16 D26 0 H 17 B29 16 A28 15 D27 0 H 15 B30 1 A29 2 D28 0 H 1 B31 2 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 O 15 B33 1 A32 2 D31 0 H 34 B34 15 A33 1 D32 0 O 15 B35 1 A34 2 D33 0 H 36 B36 15 A35 1 D34 0 Variables: B1 1.51442 B2 1.40168 B3 1.3973 B4 1.39758 B5 1.39815 B6 1.40304 B7 1.08621 B8 1.08779 B9 1.0873 B10 1.3 B11 1.3 B12 1.08769 B13 1.0859 B14 1.52496 B15 1.48199 B16 1.40554 B17 1.39943 B18 1.39457 B19 1.40207 B20 1.39075 B21 1.08717 B22 1.08786 B23 1.4 B24 1.4 B25 1.09 B26 1.09 B27 1.09 B28 1.0878 B29 1.08669 B30 1.07459 B31 1.09464 B32 1.09375 B33 1.97418 B34 0.972 B35 1.98429 B36 0.97189 A1 120.80667 A2 120.9015 A3 120.16137 A4 119.42307 A5 118.46323 A6 117.95921 A7 119.81341 A8 120.2776 A9 120.00003 A10 120.00001 A11 120.0095 A12 120.63326 A13 112.97069 A14 122.36581 A15 122.1622 A16 121.11586 A17 120.54516 A18 118.93344 A19 120.46309 A20 119.93281 A21 119.92834 A22 120.59111 A23 109.99998 A24 109.47116 A25 109.47129 A26 109.4712 A27 119.40074 A28 119.77403 A29 119.52918 A30 108.72993 A31 108.8101 A32 94.72026 A33 101.45262 A34 93.9415 A35 101.27147 D1 178.85442 D2 0.30466 D3 0.61326 D4 -1.12024 D5 -176.79188 D6 179.80888 D7 -179.70801 D8 0.3241 D9 -179.67597 D10 -179.36296 D11 -177.73678 D12 96.2587 D13 -178.3423 D14 -2.50401 D15 -179.84834 D16 -0.00453 D17 -0.08556 D18 0.01785 D19 -179.7221 D20 -179.88592 D21 179.96066 D22 -0.00002 D23 176.29466 D24 -63.70532 D25 56.29476 D26 179.95567 D27 0.03977 D28 0.71029 D29 -142.14149 D30 -25.37895 D31 86.17181 D32 68.70422 D33 -83.72842 D34 -72.41637 3 tetrahedral angles replaced. Add virtual bond connecting atoms O34 and C15 Dist= 3.73D+00. Add virtual bond connecting atoms O36 and C15 Dist= 3.75D+00. Add virtual bond connecting atoms O36 and H31 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.525 calculate D2E/DX2 analytically ! ! R3 R(1,32) 1.0946 calculate D2E/DX2 analytically ! ! R4 R(1,33) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4017 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.403 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3973 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0859 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3976 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0877 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3982 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0873 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3968 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0878 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0862 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.3 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.482 calculate D2E/DX2 analytically ! ! R19 R(15,31) 1.0746 calculate D2E/DX2 analytically ! ! R20 R(15,34) 1.9742 calculate D2E/DX2 analytically ! ! R21 R(15,36) 1.9843 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4055 calculate D2E/DX2 analytically ! ! R23 R(16,21) 1.409 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.3994 calculate D2E/DX2 analytically ! ! R25 R(17,30) 1.0867 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.3946 calculate D2E/DX2 analytically ! ! R27 R(18,29) 1.0878 calculate D2E/DX2 analytically ! ! R28 R(19,20) 1.4021 calculate D2E/DX2 analytically ! ! R29 R(19,24) 1.4 calculate D2E/DX2 analytically ! ! R30 R(20,21) 1.3907 calculate D2E/DX2 analytically ! ! R31 R(20,23) 1.0879 calculate D2E/DX2 analytically ! ! R32 R(21,22) 1.0872 calculate D2E/DX2 analytically ! ! R33 R(24,25) 1.4 calculate D2E/DX2 analytically ! ! R34 R(25,26) 1.09 calculate D2E/DX2 analytically ! ! R35 R(25,27) 1.09 calculate D2E/DX2 analytically ! ! R36 R(25,28) 1.09 calculate D2E/DX2 analytically ! ! R37 R(31,36) 2.1422 calculate D2E/DX2 analytically ! ! R38 R(34,35) 0.972 calculate D2E/DX2 analytically ! ! R39 R(36,37) 0.9719 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 112.9707 calculate D2E/DX2 analytically ! ! A2 A(2,1,32) 108.7299 calculate D2E/DX2 analytically ! ! A3 A(2,1,33) 108.8101 calculate D2E/DX2 analytically ! ! A4 A(15,1,32) 109.3641 calculate D2E/DX2 analytically ! ! A5 A(15,1,33) 109.3493 calculate D2E/DX2 analytically ! ! A6 A(32,1,33) 107.4658 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.8067 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.7301 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.4632 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.9015 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 118.4371 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 120.6333 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.1614 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 119.8291 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 120.0095 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.4231 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.2776 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.2985 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.2412 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 119.9454 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.8134 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.7974 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 117.9592 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 121.2069 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 120.0 calculate D2E/DX2 analytically ! ! A26 A(5,10,12) 120.0 calculate D2E/DX2 analytically ! ! A27 A(11,10,12) 120.0 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 122.3658 calculate D2E/DX2 analytically ! ! A29 A(1,15,31) 119.5292 calculate D2E/DX2 analytically ! ! A30 A(1,15,34) 94.7203 calculate D2E/DX2 analytically ! ! A31 A(1,15,36) 93.9415 calculate D2E/DX2 analytically ! ! A32 A(16,15,31) 118.0985 calculate D2E/DX2 analytically ! ! A33 A(16,15,34) 92.0873 calculate D2E/DX2 analytically ! ! A34 A(16,15,36) 91.7757 calculate D2E/DX2 analytically ! ! A35 A(31,15,34) 83.7322 calculate D2E/DX2 analytically ! ! A36 A(15,16,17) 122.1622 calculate D2E/DX2 analytically ! ! A37 A(15,16,21) 120.2399 calculate D2E/DX2 analytically ! ! A38 A(17,16,21) 117.5979 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 121.1159 calculate D2E/DX2 analytically ! ! A40 A(16,17,30) 119.774 calculate D2E/DX2 analytically ! ! A41 A(18,17,30) 119.11 calculate D2E/DX2 analytically ! ! A42 A(17,18,19) 120.5452 calculate D2E/DX2 analytically ! ! A43 A(17,18,29) 119.4007 calculate D2E/DX2 analytically ! ! A44 A(19,18,29) 120.0541 calculate D2E/DX2 analytically ! ! A45 A(18,19,20) 118.9334 calculate D2E/DX2 analytically ! ! A46 A(18,19,24) 120.5911 calculate D2E/DX2 analytically ! ! A47 A(20,19,24) 120.4754 calculate D2E/DX2 analytically ! ! A48 A(19,20,21) 120.4631 calculate D2E/DX2 analytically ! ! A49 A(19,20,23) 119.9283 calculate D2E/DX2 analytically ! ! A50 A(21,20,23) 119.6085 calculate D2E/DX2 analytically ! ! A51 A(16,21,20) 121.3442 calculate D2E/DX2 analytically ! ! A52 A(16,21,22) 118.7229 calculate D2E/DX2 analytically ! ! A53 A(20,21,22) 119.9328 calculate D2E/DX2 analytically ! ! A54 A(19,24,25) 110.0 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 109.4712 calculate D2E/DX2 analytically ! ! A56 A(24,25,27) 109.4712 calculate D2E/DX2 analytically ! ! A57 A(24,25,28) 109.4712 calculate D2E/DX2 analytically ! ! A58 A(26,25,27) 109.4712 calculate D2E/DX2 analytically ! ! A59 A(26,25,28) 109.4711 calculate D2E/DX2 analytically ! ! A60 A(27,25,28) 109.4713 calculate D2E/DX2 analytically ! ! A61 A(15,34,35) 101.4526 calculate D2E/DX2 analytically ! ! A62 A(15,36,37) 101.2715 calculate D2E/DX2 analytically ! ! A63 A(31,36,37) 130.3782 calculate D2E/DX2 analytically ! ! A64 L(34,15,36,1,-1) 188.6618 calculate D2E/DX2 analytically ! ! A65 L(34,15,36,1,-2) 169.9002 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 96.2587 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,7) -83.7672 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) -142.1415 calculate D2E/DX2 analytically ! ! D4 D(32,1,2,7) 37.8326 calculate D2E/DX2 analytically ! ! D5 D(33,1,2,3) -25.379 calculate D2E/DX2 analytically ! ! D6 D(33,1,2,7) 154.5951 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -178.3423 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,31) 0.7103 calculate D2E/DX2 analytically ! ! D9 D(2,1,15,34) 86.1718 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,36) -83.7284 calculate D2E/DX2 analytically ! ! D11 D(32,1,15,16) 60.4163 calculate D2E/DX2 analytically ! ! D12 D(32,1,15,31) -120.5311 calculate D2E/DX2 analytically ! ! D13 D(32,1,15,34) -35.0696 calculate D2E/DX2 analytically ! ! D14 D(32,1,15,36) 155.0302 calculate D2E/DX2 analytically ! ! D15 D(33,1,15,16) -57.0091 calculate D2E/DX2 analytically ! ! D16 D(33,1,15,31) 122.0435 calculate D2E/DX2 analytically ! ! D17 D(33,1,15,34) -152.495 calculate D2E/DX2 analytically ! ! D18 D(33,1,15,36) 37.6047 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 178.8544 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,14) -3.062 calculate D2E/DX2 analytically ! ! D21 D(7,2,3,4) -1.1202 calculate D2E/DX2 analytically ! ! D22 D(7,2,3,14) 176.9633 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,6) -178.9375 calculate D2E/DX2 analytically ! ! D24 D(1,2,7,8) 3.2334 calculate D2E/DX2 analytically ! ! D25 D(3,2,7,6) 1.0372 calculate D2E/DX2 analytically ! ! D26 D(3,2,7,8) -176.7919 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,5) 0.3047 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,13) -179.7191 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,5) -177.7368 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,13) 2.2395 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 0.6133 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,10) -179.708 calculate D2E/DX2 analytically ! ! D33 D(13,4,5,6) -179.363 calculate D2E/DX2 analytically ! ! D34 D(13,4,5,10) 0.3158 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,7) -0.695 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,9) 179.357 calculate D2E/DX2 analytically ! ! D37 D(10,5,6,7) 179.6263 calculate D2E/DX2 analytically ! ! D38 D(10,5,6,9) -0.3216 calculate D2E/DX2 analytically ! ! D39 D(4,5,10,11) 0.3241 calculate D2E/DX2 analytically ! ! D40 D(4,5,10,12) -179.676 calculate D2E/DX2 analytically ! ! D41 D(6,5,10,11) 180.0 calculate D2E/DX2 analytically ! ! D42 D(6,5,10,12) -0.0001 calculate D2E/DX2 analytically ! ! D43 D(5,6,7,2) -0.1391 calculate D2E/DX2 analytically ! ! D44 D(5,6,7,8) 177.6188 calculate D2E/DX2 analytically ! ! D45 D(9,6,7,2) 179.8089 calculate D2E/DX2 analytically ! ! D46 D(9,6,7,8) -2.4331 calculate D2E/DX2 analytically ! ! D47 D(1,15,16,17) -2.504 calculate D2E/DX2 analytically ! ! D48 D(1,15,16,21) 177.4898 calculate D2E/DX2 analytically ! ! D49 D(31,15,16,17) 178.4305 calculate D2E/DX2 analytically ! ! D50 D(31,15,16,21) -1.5757 calculate D2E/DX2 analytically ! ! D51 D(34,15,16,17) 94.4222 calculate D2E/DX2 analytically ! ! D52 D(34,15,16,21) -85.584 calculate D2E/DX2 analytically ! ! D53 D(36,15,16,17) -98.3047 calculate D2E/DX2 analytically ! ! D54 D(36,15,16,21) 81.6891 calculate D2E/DX2 analytically ! ! D55 D(1,15,34,35) 68.7042 calculate D2E/DX2 analytically ! ! D56 D(16,15,34,35) -54.0142 calculate D2E/DX2 analytically ! ! D57 D(31,15,34,35) -172.0571 calculate D2E/DX2 analytically ! ! D58 D(1,15,36,37) -72.4164 calculate D2E/DX2 analytically ! ! D59 D(16,15,36,37) 50.1983 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -179.8483 calculate D2E/DX2 analytically ! ! D61 D(15,16,17,30) 0.0398 calculate D2E/DX2 analytically ! ! D62 D(21,16,17,18) 0.1577 calculate D2E/DX2 analytically ! ! D63 D(21,16,17,30) -179.9542 calculate D2E/DX2 analytically ! ! D64 D(15,16,21,20) 179.7795 calculate D2E/DX2 analytically ! ! D65 D(15,16,21,22) -0.3548 calculate D2E/DX2 analytically ! ! D66 D(17,16,21,20) -0.2264 calculate D2E/DX2 analytically ! ! D67 D(17,16,21,22) 179.6393 calculate D2E/DX2 analytically ! ! D68 D(16,17,18,19) -0.0045 calculate D2E/DX2 analytically ! ! D69 D(16,17,18,29) 179.9557 calculate D2E/DX2 analytically ! ! D70 D(30,17,18,19) -179.8934 calculate D2E/DX2 analytically ! ! D71 D(30,17,18,29) 0.0668 calculate D2E/DX2 analytically ! ! D72 D(17,18,19,20) -0.0856 calculate D2E/DX2 analytically ! ! D73 D(17,18,19,24) 179.9607 calculate D2E/DX2 analytically ! ! D74 D(29,18,19,20) 179.9545 calculate D2E/DX2 analytically ! ! D75 D(29,18,19,24) 0.0007 calculate D2E/DX2 analytically ! ! D76 D(18,19,20,21) 0.0179 calculate D2E/DX2 analytically ! ! D77 D(18,19,20,23) -179.8859 calculate D2E/DX2 analytically ! ! D78 D(24,19,20,21) 179.9717 calculate D2E/DX2 analytically ! ! D79 D(24,19,20,23) 0.0679 calculate D2E/DX2 analytically ! ! D80 D(18,19,24,25) 0.0 calculate D2E/DX2 analytically ! ! D81 D(20,19,24,25) -179.9531 calculate D2E/DX2 analytically ! ! D82 D(19,20,21,16) 0.142 calculate D2E/DX2 analytically ! ! D83 D(19,20,21,22) -179.7221 calculate D2E/DX2 analytically ! ! D84 D(23,20,21,16) -179.954 calculate D2E/DX2 analytically ! ! D85 D(23,20,21,22) 0.182 calculate D2E/DX2 analytically ! ! D86 D(19,24,25,26) 176.2947 calculate D2E/DX2 analytically ! ! D87 D(19,24,25,27) -63.7053 calculate D2E/DX2 analytically ! ! D88 D(19,24,25,28) 56.2948 calculate D2E/DX2 analytically ! ! D89 D(37,31,36,15) 15.1496 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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= 203 maximum allowed number of steps= 222. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.514415 3 6 0 1.203903 0.000000 2.232276 4 6 0 1.206339 0.023970 3.629367 5 6 0 -0.000787 0.042000 4.333462 6 6 0 -1.207767 0.022795 3.628010 7 6 0 -1.206030 0.000546 2.231361 8 1 0 -2.133290 -0.053151 1.668193 9 1 0 -2.152243 0.026024 4.167678 10 7 0 -0.001080 0.065447 5.420506 11 8 0 1.124571 0.083188 6.070579 12 8 0 -1.127083 0.075742 6.070132 13 1 0 2.150854 0.028189 4.168763 14 1 0 2.136377 -0.051007 1.678131 15 6 0 -0.153065 -1.395667 -0.595130 16 6 0 -0.143466 -1.640300 -2.056761 17 6 0 -0.044068 -0.593887 -2.989861 18 6 0 -0.040197 -0.849731 -4.365699 19 6 0 -0.135346 -2.156287 -4.843902 20 6 0 -0.233146 -3.209859 -3.923995 21 6 0 -0.235469 -2.954328 -2.556929 22 1 0 -0.307138 -3.778174 -1.851180 23 1 0 -0.306280 -4.235489 -4.279197 24 8 0 -0.132389 -2.413270 -6.220112 25 6 0 -0.025463 -1.212104 -6.931284 26 1 0 0.042281 -1.426171 -7.997908 27 1 0 -0.904415 -0.596726 -6.739317 28 1 0 0.868996 -0.678221 -6.610328 29 1 0 0.037251 -0.018590 -5.063211 30 1 0 0.029474 0.433306 -2.642941 31 1 0 -0.257524 -2.241819 0.058971 32 1 0 -0.818481 0.636219 -0.351497 33 1 0 0.935422 0.443750 -0.352662 34 8 0 -2.126354 -1.381297 -0.537588 35 1 0 -2.334203 -0.711933 -1.211040 36 8 0 1.780066 -1.818911 -0.449255 37 1 0 2.150520 -1.259959 -1.152745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514415 0.000000 3 C 2.536225 1.401680 0.000000 4 C 3.824674 2.434922 1.397299 0.000000 5 C 4.333665 2.819359 2.422401 1.397579 0.000000 6 C 3.823830 2.434441 2.786530 2.414106 1.398152 7 C 2.536430 1.403039 2.409934 2.788278 2.423460 8 H 2.708620 2.139486 3.384948 3.873664 3.414715 9 H 4.690668 3.416523 3.874297 3.401449 2.157893 10 N 5.420902 3.906640 3.408971 2.160501 1.087298 11 O 6.174424 4.693635 3.840024 2.443299 2.070194 12 O 6.174347 4.693678 4.490922 3.377110 2.070195 13 H 4.691007 3.416508 2.155804 1.087692 2.157979 14 H 2.717137 2.143248 1.085903 2.162848 3.409824 15 C 1.524958 2.534068 3.432707 4.659370 5.136253 16 C 2.634660 3.932488 4.785585 6.076497 6.609496 17 C 3.048592 4.543474 5.401930 6.764573 7.351006 18 C 4.447807 5.941330 6.767798 8.138690 8.744834 19 C 5.303893 6.715363 7.517676 8.851549 9.437933 20 C 5.074967 6.319325 7.089992 8.341646 8.877735 21 C 3.914254 5.035806 5.808298 7.015649 7.517349 22 H 4.218507 5.069139 5.764760 6.839833 7.275807 23 H 6.028657 7.183253 7.913236 9.109138 9.621233 24 O 6.673169 8.103351 8.891142 10.234479 10.836216 25 C 7.036515 8.532273 9.324772 10.703857 11.334367 26 H 8.124179 9.618734 10.394229 11.775035 12.418537 27 H 6.825866 8.324551 9.235289 10.599535 11.127935 28 H 6.701610 8.199182 8.874896 10.269285 11.001898 29 H 5.063382 6.577758 7.388204 8.770946 9.396945 30 H 2.678388 4.179981 5.033367 6.394874 6.987434 31 H 2.257332 2.685217 3.447430 4.474865 4.853144 32 H 1.094639 2.134553 3.342259 4.507995 4.792761 33 H 1.093755 2.134926 2.636456 4.013249 4.795586 34 O 2.591981 3.261914 4.546509 5.517711 5.501903 35 H 2.724329 3.658341 4.988133 6.042063 6.062569 36 O 2.584357 3.214510 3.291050 4.512264 5.432201 37 H 2.746098 3.650476 3.733891 5.040689 6.035037 6 7 8 9 10 6 C 0.000000 7 C 1.396828 0.000000 8 H 2.168697 1.086210 0.000000 9 H 1.087790 2.155294 2.500810 0.000000 10 N 2.161239 3.409805 4.317434 2.489706 0.000000 11 O 3.377808 4.492007 5.478435 3.789698 1.300000 12 O 2.444028 3.840320 4.517315 2.161657 1.300001 13 H 3.401878 3.875946 4.961185 4.303097 2.489793 14 H 3.871792 3.388275 4.269680 4.959439 4.311341 15 C 4.578138 3.323732 3.293369 5.357449 6.192402 16 C 6.017910 4.712685 4.511511 6.749478 7.670683 17 C 6.747645 5.381883 5.133685 7.487260 8.436282 18 C 8.125510 6.753024 6.436104 8.834376 9.828982 19 C 8.813160 7.473797 7.128980 9.488884 10.502962 20 C 8.272408 7.010108 6.696860 8.923511 9.904605 21 C 6.932683 5.709727 5.465364 7.601108 8.533080 22 H 6.729043 5.635057 5.440278 7.355473 8.230706 23 H 9.026051 7.819265 7.496758 9.639386 10.614870 24 O 10.201782 8.854750 8.473436 10.859840 11.902322 25 C 10.696799 9.317635 8.929564 11.368514 12.417708 26 H 11.782364 10.403448 10.002590 12.446939 13.501135 27 H 10.390250 8.995597 8.514214 10.995791 12.211298 28 H 10.470336 9.107245 8.828270 11.215581 12.085158 29 H 8.780041 7.399790 7.072782 9.487106 10.484125 30 H 6.405007 5.047036 4.847687 7.163121 8.071892 31 H 4.332375 3.262995 3.301267 5.061081 5.842542 32 H 4.045283 2.688016 2.506612 4.751232 5.857470 33 H 4.540508 3.385177 3.707798 5.490141 5.860855 34 O 4.490823 3.228555 2.574780 4.911288 6.489126 35 H 5.022459 3.691954 2.960463 5.432154 7.072849 36 O 5.379881 4.406006 4.787051 6.338999 6.416961 37 H 5.981569 4.930261 5.269261 6.962357 7.042281 11 12 13 14 15 11 O 0.000000 12 O 2.251666 0.000000 13 H 2.161756 3.789767 0.000000 14 H 4.509475 5.473199 2.491933 0.000000 15 C 6.946298 6.894888 5.479971 3.495336 0.000000 16 C 8.404284 8.364132 6.841411 4.655422 1.481992 17 C 9.160553 9.149033 7.513359 5.180657 2.527740 18 C 10.542434 10.533014 8.854856 6.473277 3.811558 19 C 11.212874 11.183991 9.551271 7.220100 4.316355 20 C 10.610329 10.558261 9.036656 6.853963 3.791971 21 C 9.247168 9.187082 7.734654 5.656029 2.506963 22 H 8.928280 8.847156 7.534576 5.684943 2.697728 23 H 11.305582 11.241399 9.776732 7.678947 4.654075 24 O 12.604496 12.579137 10.913415 8.550428 5.716324 25 C 13.116738 13.111405 11.379179 8.952303 6.340096 26 H 14.190555 14.196229 12.433387 9.995101 7.405417 27 H 12.987398 12.829021 11.345104 8.966474 6.241303 28 H 12.706316 12.858727 10.878004 8.408222 6.143447 29 H 11.187221 11.194459 9.470948 7.060671 4.679349 30 H 8.789042 8.796768 7.145886 4.831694 2.751726 31 H 6.592061 6.500867 5.276704 3.626582 1.074585 32 H 6.732337 6.453425 5.442371 3.650049 2.151905 33 H 6.436133 6.755860 4.700345 2.410643 2.151058 34 O 7.508736 6.839845 6.513900 4.984974 1.974180 35 H 8.100451 7.422469 7.043138 5.363788 2.367320 36 O 6.823188 7.385366 4.987519 2.788945 1.984291 37 H 7.418425 8.043428 5.475195 3.078250 2.373996 16 17 18 19 20 16 C 0.000000 17 C 1.405537 0.000000 18 C 2.442715 1.399428 0.000000 19 C 2.834513 2.426292 1.394568 0.000000 20 C 2.440927 2.784182 2.408846 1.402073 0.000000 21 C 1.409008 2.407435 2.781925 2.424282 1.390745 22 H 2.153964 3.391974 3.869089 3.408287 2.150586 23 H 3.420635 3.872003 3.397300 2.161294 1.087857 24 O 4.234512 3.708433 2.427344 1.400000 2.432459 25 C 4.894717 3.989656 2.591092 2.293626 3.616344 26 H 5.947906 5.077468 3.678591 3.242279 4.455802 27 H 4.857409 3.846898 2.538690 2.572216 3.899372 28 H 4.762945 3.734779 2.427840 2.512695 3.852310 29 H 3.420723 2.153221 1.087803 2.155837 3.399283 30 H 2.161795 1.086686 2.149170 3.402556 3.870752 31 H 2.202535 3.472265 4.643581 4.905142 4.098990 32 H 2.923372 3.012282 4.350585 5.333523 5.281825 33 H 2.900209 2.998485 4.327746 5.298865 5.241072 34 O 2.511337 3.312035 4.391930 4.807189 4.289013 35 H 2.525161 2.902217 3.902990 4.485401 4.244314 36 O 2.513156 3.358993 4.426195 4.805783 4.249892 37 H 2.494850 2.938514 3.910320 4.433197 4.142923 21 22 23 24 25 21 C 0.000000 22 H 1.087171 0.000000 23 H 2.147696 2.470710 0.000000 24 O 3.704359 4.580509 2.667934 0.000000 25 C 4.713219 5.698379 4.031536 1.400000 0.000000 26 H 5.658327 6.590621 4.673604 2.040940 1.090000 27 H 4.847488 5.862784 4.432894 2.040939 1.089999 28 H 4.778132 5.800214 4.412436 2.040939 1.090000 29 H 3.869675 4.956836 4.302898 2.664899 2.217680 30 H 3.399067 4.298460 4.958600 4.574423 4.593504 31 H 2.711289 2.451842 4.774600 6.282670 7.069501 32 H 4.253922 4.690137 6.278751 6.649115 6.880318 33 H 4.216244 4.649103 6.233360 6.612847 6.851527 34 O 3.182390 3.283305 5.045664 6.109986 6.732141 35 H 3.353272 3.731033 5.093281 5.730038 6.188833 36 O 3.129512 3.187558 4.986095 6.108481 6.756098 37 H 3.245854 3.587382 4.966322 5.676267 6.174845 26 27 28 29 30 26 H 0.000000 27 H 1.779962 0.000000 28 H 1.779962 1.779963 0.000000 29 H 3.254805 2.007562 1.876295 0.000000 30 H 5.668641 4.325900 4.204812 2.462108 0.000000 31 H 8.103609 7.024352 6.942149 5.591636 3.813004 32 H 7.966302 6.506288 6.614249 4.833353 2.451717 33 H 7.921117 6.727329 6.357799 4.817649 2.462972 34 O 7.769258 6.369468 6.807687 5.198021 3.517512 35 H 7.226299 5.711341 6.278051 4.576433 2.991469 36 O 7.756050 6.947306 6.331670 5.250443 3.598516 37 H 7.164395 6.401742 5.636128 4.615047 3.096235 31 32 33 34 35 31 H 0.000000 32 H 2.960787 0.000000 33 H 2.967296 1.764432 0.000000 34 O 2.142174 2.411541 3.569239 0.000000 35 H 2.875079 2.203121 3.572515 0.972001 0.000000 36 O 2.142176 3.576264 2.417104 3.931848 4.328155 37 H 2.868969 3.612818 2.240361 4.322592 4.518460 36 37 36 O 0.000000 37 H 0.971886 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.264770 -0.069339 -0.881625 2 6 0 1.749932 -0.050820 -0.585982 3 6 0 2.468423 -1.245855 -0.443262 4 6 0 3.843236 -1.231200 -0.194027 5 6 0 4.522714 -0.015550 -0.076843 6 6 0 3.812606 1.182708 -0.198312 7 6 0 2.438612 1.163887 -0.449140 8 1 0 1.864674 2.084178 -0.508406 9 1 0 4.331106 2.133714 -0.098150 10 7 0 5.593335 -0.001958 0.112372 11 8 0 6.247869 -1.119571 0.224291 12 8 0 6.218863 1.131907 0.226682 13 1 0 4.384410 -2.169047 -0.090839 14 1 0 1.926253 -2.185048 -0.499417 15 6 0 -0.593185 0.076089 0.370677 16 6 0 -2.074226 0.048556 0.325284 17 6 0 -2.783813 -0.061984 -0.882939 18 6 0 -4.182976 -0.082743 -0.900600 19 6 0 -4.908168 0.006226 0.287256 20 6 0 -4.212898 0.115005 1.499929 21 6 0 -2.822379 0.134109 1.516187 22 1 0 -2.291966 0.214198 2.461803 23 1 0 -4.762354 0.183535 2.436324 24 8 0 -6.307929 -0.013624 0.270638 25 6 0 -6.769572 -0.128939 -1.046020 26 1 0 -7.856569 -0.209775 -1.044152 27 1 0 -6.471756 0.752448 -1.613964 28 1 0 -6.339814 -1.019273 -1.505055 29 1 0 -4.703818 -0.168508 -1.851749 30 1 0 -2.242169 -0.131023 -1.822483 31 1 0 -0.118171 0.188328 1.328016 32 1 0 0.034416 0.744940 -1.575974 33 1 0 0.016818 -1.008894 -1.383678 34 8 0 -0.557711 2.049938 0.363587 35 1 0 -1.089976 2.249703 -0.424813 36 8 0 -0.509479 -1.855219 0.818398 37 1 0 -1.085794 -2.234109 0.133660 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1948375 0.1007533 0.0986240 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1587.0425133691 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.04D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 5.97D-07 NBFU= 660 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 22819692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2682. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1937 988. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1851 865. Error on total polarization charges = 0.02483 SCF Done: E(RB3LYP) = -1012.21039026 A.U. after 19 cycles NFock= 19 Conv=0.55D-08 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 660 NBasis= 663 NAE= 77 NBE= 77 NFC= 0 NFV= 0 NROrb= 660 NOA= 77 NOB= 77 NVA= 583 NVB= 583 **** Warning!!: The largest alpha MO coefficient is 0.16934002D+03 **** Warning!!: The smallest alpha delta epsilon is 0.69564374D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 38 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 108 vectors produced by pass 0 Test12= 4.49D-14 1.00D-09 XBig12= 3.63D-01 2.53D-01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.49D-14 1.00D-09 XBig12= 1.25D-01 8.89D-02. 108 vectors produced by pass 2 Test12= 4.49D-14 1.00D-09 XBig12= 2.70D-03 1.04D-02. 108 vectors produced by pass 3 Test12= 4.49D-14 1.00D-09 XBig12= 1.80D-05 1.04D-03. 108 vectors produced by pass 4 Test12= 4.49D-14 1.00D-09 XBig12= 5.74D-08 1.51D-05. 108 vectors produced by pass 5 Test12= 4.49D-14 1.00D-09 XBig12= 1.32D-10 9.12D-07. 49 vectors produced by pass 6 Test12= 4.49D-14 1.00D-09 XBig12= 2.42D-13 6.18D-08. 3 vectors produced by pass 7 Test12= 4.49D-14 1.00D-09 XBig12= 3.64D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 700 with 114 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15947 -19.13179 -19.13172 -19.03988 -19.03789 Alpha occ. eigenvalues -- -14.51761 -10.23259 -10.23154 -10.22154 -10.21368 Alpha occ. eigenvalues -- -10.21283 -10.20953 -10.20911 -10.19454 -10.19292 Alpha occ. eigenvalues -- -10.18197 -10.18086 -10.17538 -10.17385 -10.17342 Alpha occ. eigenvalues -- -10.17159 -1.21970 -1.07105 -1.01406 -0.94262 Alpha occ. eigenvalues -- -0.89971 -0.88237 -0.86641 -0.85336 -0.78496 Alpha occ. eigenvalues -- -0.77364 -0.75852 -0.75133 -0.71089 -0.68643 Alpha occ. eigenvalues -- -0.64604 -0.63598 -0.60765 -0.58615 -0.57189 Alpha occ. eigenvalues -- -0.56423 -0.55948 -0.53975 -0.53882 -0.50290 Alpha occ. eigenvalues -- -0.48057 -0.47550 -0.47206 -0.46536 -0.45975 Alpha occ. eigenvalues -- -0.44893 -0.44142 -0.43056 -0.42242 -0.41280 Alpha occ. eigenvalues -- -0.40068 -0.39090 -0.38499 -0.37978 -0.37323 Alpha occ. eigenvalues -- -0.36675 -0.36239 -0.36213 -0.34405 -0.33407 Alpha occ. eigenvalues -- -0.32987 -0.31316 -0.30565 -0.28907 -0.27946 Alpha occ. eigenvalues -- -0.27886 -0.27295 -0.25966 -0.23685 -0.22977 Alpha occ. eigenvalues -- -0.21595 -0.20595 Alpha virt. eigenvalues -- -0.13639 -0.03614 -0.01789 -0.01452 0.00188 Alpha virt. eigenvalues -- 0.00964 0.01462 0.02148 0.02233 0.02423 Alpha virt. eigenvalues -- 0.03013 0.03726 0.03735 0.04165 0.04333 Alpha virt. eigenvalues -- 0.05046 0.05477 0.05927 0.05964 0.07029 Alpha virt. eigenvalues -- 0.07485 0.08142 0.08241 0.08630 0.08893 Alpha virt. eigenvalues -- 0.09602 0.10440 0.11346 0.11370 0.11537 Alpha virt. eigenvalues -- 0.11990 0.12082 0.12374 0.12588 0.12854 Alpha virt. eigenvalues -- 0.13228 0.13547 0.14634 0.14742 0.14884 Alpha virt. eigenvalues -- 0.15290 0.15529 0.15736 0.16185 0.16316 Alpha virt. eigenvalues -- 0.16610 0.16818 0.17122 0.17757 0.18100 Alpha virt. eigenvalues -- 0.18504 0.18972 0.19196 0.19213 0.19312 Alpha virt. eigenvalues -- 0.19889 0.19956 0.20262 0.20349 0.20909 Alpha virt. eigenvalues -- 0.21113 0.21270 0.21326 0.21521 0.21849 Alpha virt. eigenvalues -- 0.22386 0.22491 0.22767 0.23195 0.23942 Alpha virt. eigenvalues -- 0.24082 0.24304 0.24456 0.24916 0.25332 Alpha virt. eigenvalues -- 0.25507 0.25803 0.26012 0.26386 0.26673 Alpha virt. eigenvalues -- 0.27100 0.27155 0.27781 0.28093 0.28434 Alpha virt. eigenvalues -- 0.28934 0.29208 0.29461 0.29690 0.29821 Alpha virt. eigenvalues -- 0.30356 0.30854 0.30997 0.31703 0.31861 Alpha virt. eigenvalues -- 0.32428 0.33090 0.33559 0.33631 0.34358 Alpha virt. eigenvalues -- 0.34570 0.34917 0.35916 0.36584 0.36879 Alpha virt. eigenvalues -- 0.37142 0.37662 0.37951 0.38470 0.39300 Alpha virt. eigenvalues -- 0.40065 0.40608 0.41110 0.41704 0.42779 Alpha virt. eigenvalues -- 0.43323 0.43806 0.45218 0.46194 0.46945 Alpha virt. eigenvalues -- 0.48503 0.49250 0.49699 0.50118 0.50722 Alpha virt. eigenvalues -- 0.51143 0.51698 0.51972 0.52203 0.52410 Alpha virt. eigenvalues -- 0.52921 0.54625 0.54641 0.55109 0.55292 Alpha virt. eigenvalues -- 0.55555 0.55984 0.56368 0.57477 0.58107 Alpha virt. eigenvalues -- 0.58616 0.59746 0.59875 0.60188 0.60331 Alpha virt. eigenvalues -- 0.60568 0.61280 0.62658 0.62823 0.63125 Alpha virt. eigenvalues -- 0.63767 0.64270 0.64521 0.64921 0.65040 Alpha virt. eigenvalues -- 0.65736 0.66080 0.66238 0.66872 0.67345 Alpha virt. eigenvalues -- 0.67702 0.68724 0.69134 0.69243 0.69803 Alpha virt. eigenvalues -- 0.70889 0.71018 0.71603 0.72070 0.72812 Alpha virt. eigenvalues -- 0.72976 0.73745 0.74196 0.74734 0.75015 Alpha virt. eigenvalues -- 0.75143 0.75270 0.76300 0.77192 0.77577 Alpha virt. eigenvalues -- 0.77731 0.78214 0.78564 0.78836 0.80218 Alpha virt. eigenvalues -- 0.81240 0.81803 0.82748 0.83423 0.83604 Alpha virt. eigenvalues -- 0.83984 0.84401 0.85012 0.85170 0.86966 Alpha virt. eigenvalues -- 0.87586 0.87744 0.88287 0.88918 0.89238 Alpha virt. eigenvalues -- 0.89517 0.89875 0.90873 0.91243 0.91716 Alpha virt. eigenvalues -- 0.92730 0.94586 0.95010 0.95334 0.97358 Alpha virt. eigenvalues -- 0.98998 1.00099 1.01956 1.02466 1.02592 Alpha virt. eigenvalues -- 1.04045 1.05015 1.05512 1.06812 1.07429 Alpha virt. eigenvalues -- 1.08716 1.09588 1.09727 1.10125 1.10428 Alpha virt. eigenvalues -- 1.11603 1.12434 1.13416 1.13909 1.14194 Alpha virt. eigenvalues -- 1.15003 1.15230 1.15661 1.17305 1.17704 Alpha virt. eigenvalues -- 1.18410 1.18842 1.19702 1.20015 1.20956 Alpha virt. eigenvalues -- 1.21469 1.22093 1.23367 1.25047 1.25092 Alpha virt. eigenvalues -- 1.25408 1.25944 1.26324 1.27980 1.29343 Alpha virt. eigenvalues -- 1.29711 1.30223 1.31090 1.31704 1.32991 Alpha virt. eigenvalues -- 1.33505 1.34076 1.34664 1.35232 1.35770 Alpha virt. eigenvalues -- 1.36444 1.36769 1.37696 1.38259 1.38883 Alpha virt. eigenvalues -- 1.39337 1.40568 1.40771 1.42291 1.42784 Alpha virt. eigenvalues -- 1.43914 1.44573 1.45797 1.46493 1.47944 Alpha virt. eigenvalues -- 1.48490 1.50675 1.53092 1.53254 1.53394 Alpha virt. eigenvalues -- 1.53622 1.54995 1.56388 1.56668 1.58339 Alpha virt. eigenvalues -- 1.59263 1.60241 1.61720 1.62223 1.62830 Alpha virt. eigenvalues -- 1.65063 1.66404 1.66894 1.67492 1.68430 Alpha virt. eigenvalues -- 1.68762 1.69946 1.70339 1.71030 1.72804 Alpha virt. eigenvalues -- 1.73126 1.74055 1.75335 1.77224 1.78019 Alpha virt. eigenvalues -- 1.78680 1.80091 1.80987 1.82196 1.83629 Alpha virt. eigenvalues -- 1.83700 1.84509 1.86423 1.86651 1.88609 Alpha virt. eigenvalues -- 1.89041 1.89531 1.89592 1.90864 1.92093 Alpha virt. eigenvalues -- 1.94478 1.95731 1.96683 1.97325 1.98988 Alpha virt. eigenvalues -- 1.99247 2.00717 2.00937 2.02212 2.04797 Alpha virt. eigenvalues -- 2.07321 2.09491 2.11141 2.14636 2.15854 Alpha virt. eigenvalues -- 2.16957 2.20007 2.20615 2.21089 2.22169 Alpha virt. eigenvalues -- 2.22793 2.23384 2.25466 2.26324 2.28927 Alpha virt. eigenvalues -- 2.29671 2.31322 2.32424 2.32942 2.33936 Alpha virt. eigenvalues -- 2.35234 2.37668 2.39451 2.40463 2.41293 Alpha virt. eigenvalues -- 2.43370 2.45175 2.47013 2.47170 2.47614 Alpha virt. eigenvalues -- 2.51420 2.54512 2.56393 2.57496 2.58227 Alpha virt. eigenvalues -- 2.61593 2.62411 2.62575 2.63609 2.64937 Alpha virt. eigenvalues -- 2.66615 2.66972 2.67661 2.70123 2.71026 Alpha virt. eigenvalues -- 2.72518 2.74121 2.76958 2.79274 2.79766 Alpha virt. eigenvalues -- 2.80101 2.81875 2.82725 2.84594 2.85454 Alpha virt. eigenvalues -- 2.85625 2.87365 2.88306 2.88513 2.88915 Alpha virt. eigenvalues -- 2.89984 2.91636 2.93262 2.93511 2.99105 Alpha virt. eigenvalues -- 2.99661 3.00597 3.01539 3.03161 3.04270 Alpha virt. eigenvalues -- 3.05049 3.06551 3.07158 3.08676 3.10075 Alpha virt. eigenvalues -- 3.10802 3.12737 3.13666 3.14801 3.15593 Alpha virt. eigenvalues -- 3.16461 3.16674 3.18288 3.19609 3.20342 Alpha virt. eigenvalues -- 3.21128 3.22270 3.27031 3.27455 3.29517 Alpha virt. eigenvalues -- 3.30265 3.31435 3.32286 3.33022 3.33276 Alpha virt. eigenvalues -- 3.35492 3.36545 3.38172 3.38683 3.39557 Alpha virt. eigenvalues -- 3.40322 3.41304 3.42028 3.42851 3.43294 Alpha virt. eigenvalues -- 3.44756 3.45577 3.46592 3.47533 3.48877 Alpha virt. eigenvalues -- 3.48983 3.49970 3.50204 3.52772 3.53828 Alpha virt. eigenvalues -- 3.55146 3.55259 3.56381 3.57725 3.58048 Alpha virt. eigenvalues -- 3.59555 3.60537 3.60983 3.62382 3.62985 Alpha virt. eigenvalues -- 3.63337 3.64617 3.65208 3.65447 3.69211 Alpha virt. eigenvalues -- 3.69787 3.70807 3.72405 3.73967 3.74377 Alpha virt. eigenvalues -- 3.74653 3.76540 3.77968 3.78796 3.79153 Alpha virt. eigenvalues -- 3.80136 3.81131 3.81515 3.83010 3.83739 Alpha virt. eigenvalues -- 3.84353 3.86031 3.87836 3.90509 3.91194 Alpha virt. eigenvalues -- 3.93101 3.93968 3.95514 3.97047 3.98004 Alpha virt. eigenvalues -- 3.99050 4.01227 4.01714 4.03844 4.06516 Alpha virt. eigenvalues -- 4.09437 4.10302 4.12778 4.14443 4.15997 Alpha virt. eigenvalues -- 4.19354 4.20677 4.23727 4.25920 4.27823 Alpha virt. eigenvalues -- 4.31711 4.33353 4.41928 4.48014 4.51200 Alpha virt. eigenvalues -- 4.52260 4.56144 4.58580 4.60377 4.68701 Alpha virt. eigenvalues -- 4.71400 4.77440 4.82546 4.92915 4.96078 Alpha virt. eigenvalues -- 5.01247 5.01743 5.03230 5.04385 5.06069 Alpha virt. eigenvalues -- 5.10096 5.13600 5.24434 5.24626 5.26968 Alpha virt. eigenvalues -- 5.27671 5.30557 5.40232 5.42433 5.52788 Alpha virt. eigenvalues -- 5.65149 5.70958 5.72085 5.72434 5.83898 Alpha virt. eigenvalues -- 6.18568 6.34709 6.74883 6.77933 6.87486 Alpha virt. eigenvalues -- 6.90335 6.92216 6.93364 6.94836 6.97677 Alpha virt. eigenvalues -- 6.98784 7.01662 7.02174 7.04083 7.06116 Alpha virt. eigenvalues -- 7.07001 7.07034 7.07690 7.10528 7.12901 Alpha virt. eigenvalues -- 7.19736 7.19799 7.33321 7.35328 7.39450 Alpha virt. eigenvalues -- 7.40141 7.50503 23.76342 23.78864 23.94100 Alpha virt. eigenvalues -- 23.97506 24.02101 24.02686 24.03678 24.07363 Alpha virt. eigenvalues -- 24.13722 24.15407 24.16055 24.16453 24.18342 Alpha virt. eigenvalues -- 24.23283 24.43094 36.00015 50.00654 50.02853 Alpha virt. eigenvalues -- 50.05047 50.07808 50.08522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.863057 -0.500408 -0.740483 0.700029 -0.417218 0.797103 2 C -0.500408 11.372392 -0.378692 -0.812599 -2.647972 -0.797605 3 C -0.740483 -0.378692 14.337665 -1.770133 -0.129102 -2.423388 4 C 0.700029 -0.812599 -1.770133 10.864320 -0.494410 -1.127076 5 C -0.417218 -2.647972 -0.129102 -0.494410 11.156266 -0.597376 6 C 0.797103 -0.797605 -2.423388 -1.127076 -0.597376 11.912106 7 C -1.112128 -0.439207 -2.783333 -2.061392 -0.026737 -2.437276 8 H -0.042909 -0.078874 0.011617 -0.012019 0.035329 -0.014801 9 H 0.005832 0.020532 -0.009001 0.016034 -0.074853 0.440678 10 N 0.026764 0.095350 -0.123297 0.161484 -0.201576 0.139792 11 O -0.009240 0.007471 0.176747 0.005214 -0.374486 0.004706 12 O -0.010867 0.010169 0.083265 -0.000489 -0.392983 0.014830 13 H 0.005956 0.023467 -0.028000 0.438349 -0.081408 0.015816 14 H -0.035982 -0.104967 0.468587 -0.001392 0.041096 -0.010516 15 C 0.194291 -0.331629 -0.012402 0.106217 -0.046960 0.101876 16 C -0.259195 0.156000 0.025877 0.019861 0.000283 0.039045 17 C -0.018533 0.607836 -0.431744 -0.010996 0.002857 0.121318 18 C -0.003152 0.040550 -0.021463 -0.001116 -0.000121 0.007693 19 C -0.052802 -0.093865 0.008660 0.005172 -0.000797 0.006547 20 C 0.047756 0.227518 -0.008341 -0.018055 0.004097 -0.024452 21 C -0.156442 -0.878759 0.379048 0.021721 0.005498 -0.084799 22 H -0.001573 -0.001241 0.000442 0.000101 0.000012 -0.000113 23 H 0.000419 -0.000219 0.000022 0.000002 -0.000000 0.000004 24 O -0.001248 -0.000060 0.000005 -0.000001 0.000000 -0.000003 25 C -0.003149 -0.005659 0.000455 0.000166 -0.000030 0.000168 26 H -0.000006 0.000000 0.000000 -0.000000 0.000000 -0.000000 27 H 0.000019 0.000013 0.000004 0.000000 0.000000 -0.000000 28 H 0.000057 -0.000000 -0.000008 -0.000001 -0.000000 0.000001 29 H 0.000151 -0.000102 0.000030 0.000006 -0.000000 0.000004 30 H -0.011734 -0.002033 0.000902 -0.000264 -0.000006 -0.000537 31 H -0.002805 0.033895 -0.042517 0.021168 -0.010244 0.022707 32 H 0.413345 -0.054381 0.017784 0.000793 0.001077 0.035349 33 H 0.379730 -0.059953 -0.027659 0.030604 0.004113 -0.003614 34 O -0.078965 -0.303868 -0.110889 0.000147 0.013410 0.144731 35 H 0.033530 -0.047899 -0.024236 0.001963 -0.000552 0.011687 36 O -0.050640 -0.304740 0.225378 0.116238 0.012978 -0.011373 37 H 0.037909 -0.035732 0.015848 0.007626 -0.001467 0.002905 7 8 9 10 11 12 1 C -1.112128 -0.042909 0.005832 0.026764 -0.009240 -0.010867 2 C -0.439207 -0.078874 0.020532 0.095350 0.007471 0.010169 3 C -2.783333 0.011617 -0.009001 -0.123297 0.176747 0.083265 4 C -2.061392 -0.012019 0.016034 0.161484 0.005214 -0.000489 5 C -0.026737 0.035329 -0.074853 -0.201576 -0.374486 -0.392983 6 C -2.437276 -0.014801 0.440678 0.139792 0.004706 0.014830 7 C 15.066759 0.456073 -0.034805 -0.127043 0.090353 0.195948 8 H 0.456073 0.507743 -0.004932 0.000625 0.000050 -0.000437 9 H -0.034805 -0.004932 0.500698 -0.004562 -0.002005 -0.009659 10 N -0.127043 0.000625 -0.004562 6.314189 0.351342 0.352681 11 O 0.090353 0.000050 -0.002005 0.351342 8.150681 -0.095574 12 O 0.195948 -0.000437 -0.009659 0.352681 -0.095574 8.147999 13 H -0.010118 0.000057 -0.000314 -0.003131 -0.010482 -0.002026 14 H -0.004120 -0.000298 0.000059 0.000386 -0.000358 0.000055 15 C -0.231317 0.000306 -0.000759 -0.001186 0.000095 0.000510 16 C -0.122300 0.001159 -0.000198 -0.000823 0.000161 0.000157 17 C 0.173997 -0.000133 -0.000155 -0.000657 -0.000021 0.000000 18 C 0.032534 -0.000200 -0.000005 -0.000029 0.000003 0.000004 19 C 0.010336 -0.000156 -0.000001 -0.000000 0.000000 0.000000 20 C -0.013923 0.000366 0.000002 0.000003 -0.000000 0.000001 21 C -0.062156 -0.002103 0.000092 0.000313 0.000018 0.000004 22 H -0.000260 0.000001 -0.000000 0.000000 -0.000000 -0.000000 23 H 0.000028 0.000000 0.000000 0.000000 -0.000000 -0.000000 24 O -0.000015 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 C 0.000430 -0.000001 -0.000000 0.000000 0.000000 0.000000 26 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 27 H -0.000002 0.000000 -0.000000 0.000000 0.000000 0.000000 28 H 0.000006 -0.000000 0.000000 0.000000 0.000000 0.000000 29 H -0.000005 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 H -0.001141 0.000009 0.000000 0.000001 -0.000000 -0.000000 31 H -0.026100 0.000760 0.000007 0.000076 0.000001 0.000003 32 H -0.034906 0.004909 -0.000069 -0.000029 0.000002 -0.000003 33 H 0.052530 -0.000225 0.000019 -0.000038 0.000000 0.000003 34 O 0.218830 -0.005704 -0.000120 0.000036 -0.000004 0.000029 35 H 0.033360 0.001067 0.000003 -0.000007 -0.000000 0.000000 36 O -0.107335 -0.000246 -0.000004 -0.000040 0.000045 -0.000010 37 H -0.024612 0.000008 -0.000000 -0.000008 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.005956 -0.035982 0.194291 -0.259195 -0.018533 -0.003152 2 C 0.023467 -0.104967 -0.331629 0.156000 0.607836 0.040550 3 C -0.028000 0.468587 -0.012402 0.025877 -0.431744 -0.021463 4 C 0.438349 -0.001392 0.106217 0.019861 -0.010996 -0.001116 5 C -0.081408 0.041096 -0.046960 0.000283 0.002857 -0.000121 6 C 0.015816 -0.010516 0.101876 0.039045 0.121318 0.007693 7 C -0.010118 -0.004120 -0.231317 -0.122300 0.173997 0.032534 8 H 0.000057 -0.000298 0.000306 0.001159 -0.000133 -0.000200 9 H -0.000314 0.000059 -0.000759 -0.000198 -0.000155 -0.000005 10 N -0.003131 0.000386 -0.001186 -0.000823 -0.000657 -0.000029 11 O -0.010482 -0.000358 0.000095 0.000161 -0.000021 0.000003 12 O -0.002026 0.000055 0.000510 0.000157 0.000000 0.000004 13 H 0.500211 -0.005079 -0.000471 -0.000123 -0.000087 -0.000003 14 H -0.005079 0.522763 -0.004331 0.000302 -0.001088 -0.000111 15 C -0.000471 -0.004331 6.034611 -0.747202 -1.516858 -0.273262 16 C -0.000123 0.000302 -0.747202 14.381197 1.603470 -1.164359 17 C -0.000087 -0.001088 -1.516858 1.603470 11.386793 1.826605 18 C -0.000003 -0.000111 -0.273262 -1.164359 1.826605 6.820958 19 C -0.000000 -0.000066 0.085857 -2.488945 -0.736578 0.687990 20 C 0.000001 0.000165 -0.420727 2.532093 -0.001052 -1.802086 21 C 0.000044 -0.000263 2.022044 -7.670796 -6.188612 -0.336401 22 H -0.000000 0.000002 0.019397 -0.118446 -0.018518 0.004244 23 H 0.000000 0.000000 0.003382 -0.015008 -0.007167 0.020547 24 O 0.000000 -0.000000 0.007641 -0.062840 -0.010299 0.156578 25 C -0.000000 -0.000000 0.013428 -0.161440 0.009741 -0.063936 26 H 0.000000 0.000000 -0.000049 -0.000229 -0.002041 -0.004523 27 H 0.000000 -0.000000 0.000217 0.002689 0.005544 0.026611 28 H -0.000000 0.000000 -0.000345 -0.005978 -0.005041 0.004022 29 H -0.000000 0.000000 0.002737 0.049653 0.048193 0.439243 30 H 0.000000 0.000009 0.016668 -0.010603 0.344683 -0.025741 31 H -0.000000 0.000529 0.379049 0.194572 0.160080 0.010192 32 H 0.000017 -0.000004 -0.065229 -0.030198 0.028160 0.010308 33 H -0.000087 0.005845 -0.058897 -0.017509 0.005566 0.010311 34 O -0.000005 -0.000108 0.067198 -0.122926 -0.321159 -0.056998 35 H 0.000000 -0.000003 0.039178 0.050397 0.024538 -0.012545 36 O -0.000119 -0.002614 0.042711 -0.066996 -0.324043 -0.061381 37 H 0.000001 0.001195 0.041746 0.056978 0.021790 -0.010991 19 20 21 22 23 24 1 C -0.052802 0.047756 -0.156442 -0.001573 0.000419 -0.001248 2 C -0.093865 0.227518 -0.878759 -0.001241 -0.000219 -0.000060 3 C 0.008660 -0.008341 0.379048 0.000442 0.000022 0.000005 4 C 0.005172 -0.018055 0.021721 0.000101 0.000002 -0.000001 5 C -0.000797 0.004097 0.005498 0.000012 -0.000000 0.000000 6 C 0.006547 -0.024452 -0.084799 -0.000113 0.000004 -0.000003 7 C 0.010336 -0.013923 -0.062156 -0.000260 0.000028 -0.000015 8 H -0.000156 0.000366 -0.002103 0.000001 0.000000 -0.000000 9 H -0.000001 0.000002 0.000092 -0.000000 0.000000 0.000000 10 N -0.000000 0.000003 0.000313 0.000000 0.000000 -0.000000 11 O 0.000000 -0.000000 0.000018 -0.000000 -0.000000 -0.000000 12 O 0.000000 0.000001 0.000004 -0.000000 -0.000000 -0.000000 13 H -0.000000 0.000001 0.000044 -0.000000 0.000000 0.000000 14 H -0.000066 0.000165 -0.000263 0.000002 0.000000 -0.000000 15 C 0.085857 -0.420727 2.022044 0.019397 0.003382 0.007641 16 C -2.488945 2.532093 -7.670796 -0.118446 -0.015008 -0.062840 17 C -0.736578 -0.001052 -6.188612 -0.018518 -0.007167 -0.010299 18 C 0.687990 -1.802086 -0.336401 0.004244 0.020547 0.156578 19 C 7.793020 -2.093378 2.510533 0.026878 -0.065231 0.429313 20 C -2.093378 12.412491 -4.117498 -0.082976 0.466110 -0.692761 21 C 2.510533 -4.117498 19.131726 0.505077 -0.064521 0.092147 22 H 0.026878 -0.082976 0.505077 0.567180 -0.006219 -0.000522 23 H -0.065231 0.466110 -0.064521 -0.006219 0.557281 0.004358 24 O 0.429313 -0.692761 0.092147 -0.000522 0.004358 8.478342 25 C -0.104771 -0.167063 0.193458 0.000060 0.000821 0.220810 26 H 0.030244 -0.005521 -0.000305 -0.000000 -0.000028 -0.047085 27 H -0.056284 0.019724 -0.003027 -0.000002 0.000074 -0.035959 28 H -0.021233 0.017282 -0.002035 -0.000002 0.000088 -0.035093 29 H -0.170822 0.016168 -0.024482 0.000093 -0.000328 -0.005720 30 H 0.004738 -0.015844 0.039755 -0.000496 0.000097 -0.000485 31 H -0.002380 -0.013345 -0.277282 0.003976 -0.000013 -0.000011 32 H 0.004557 -0.006565 0.009846 0.000050 -0.000000 -0.000004 33 H 0.004456 -0.005845 0.018217 0.000054 0.000000 -0.000004 34 O -0.023420 0.105629 0.303116 0.000987 0.000002 -0.000046 35 H -0.013662 0.024937 -0.082924 0.000070 -0.000019 -0.000006 36 O -0.025151 0.125605 0.256386 0.000418 -0.000018 -0.000055 37 H -0.011804 0.019232 -0.079924 0.000092 -0.000023 -0.000008 25 26 27 28 29 30 1 C -0.003149 -0.000006 0.000019 0.000057 0.000151 -0.011734 2 C -0.005659 0.000000 0.000013 -0.000000 -0.000102 -0.002033 3 C 0.000455 0.000000 0.000004 -0.000008 0.000030 0.000902 4 C 0.000166 -0.000000 0.000000 -0.000001 0.000006 -0.000264 5 C -0.000030 0.000000 0.000000 -0.000000 -0.000000 -0.000006 6 C 0.000168 -0.000000 -0.000000 0.000001 0.000004 -0.000537 7 C 0.000430 -0.000000 -0.000002 0.000006 -0.000005 -0.001141 8 H -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000009 9 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 10 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 11 O 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 12 O 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 13 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000009 15 C 0.013428 -0.000049 0.000217 -0.000345 0.002737 0.016668 16 C -0.161440 -0.000229 0.002689 -0.005978 0.049653 -0.010603 17 C 0.009741 -0.002041 0.005544 -0.005041 0.048193 0.344683 18 C -0.063936 -0.004523 0.026611 0.004022 0.439243 -0.025741 19 C -0.104771 0.030244 -0.056284 -0.021233 -0.170822 0.004738 20 C -0.167063 -0.005521 0.019724 0.017282 0.016168 -0.015844 21 C 0.193458 -0.000305 -0.003027 -0.002035 -0.024482 0.039755 22 H 0.000060 -0.000000 -0.000002 -0.000002 0.000093 -0.000496 23 H 0.000821 -0.000028 0.000074 0.000088 -0.000328 0.000097 24 O 0.220810 -0.047085 -0.035959 -0.035093 -0.005720 -0.000485 25 C 4.963275 0.400818 0.417891 0.419367 -0.014953 0.001260 26 H 0.400818 0.541156 -0.026505 -0.025249 0.000918 0.000000 27 H 0.417891 -0.026505 0.565542 -0.050194 -0.005097 0.000042 28 H 0.419367 -0.025249 -0.050194 0.575373 -0.006446 0.000061 29 H -0.014953 0.000918 -0.005097 -0.006446 0.558528 -0.005729 30 H 0.001260 0.000000 0.000042 0.000061 -0.005729 0.564440 31 H 0.000047 0.000000 0.000000 -0.000000 0.000014 -0.000165 32 H 0.000085 -0.000000 -0.000000 0.000000 0.000022 -0.001513 33 H 0.000093 -0.000000 0.000000 0.000000 0.000026 -0.001269 34 O -0.001760 0.000000 0.000008 -0.000004 0.000011 -0.001087 35 H -0.000063 -0.000000 0.000000 -0.000001 -0.000005 -0.000069 36 O -0.001962 0.000000 -0.000003 0.000012 0.000004 -0.000837 37 H -0.000027 -0.000000 -0.000000 0.000000 -0.000007 0.000037 31 32 33 34 35 36 1 C -0.002805 0.413345 0.379730 -0.078965 0.033530 -0.050640 2 C 0.033895 -0.054381 -0.059953 -0.303868 -0.047899 -0.304740 3 C -0.042517 0.017784 -0.027659 -0.110889 -0.024236 0.225378 4 C 0.021168 0.000793 0.030604 0.000147 0.001963 0.116238 5 C -0.010244 0.001077 0.004113 0.013410 -0.000552 0.012978 6 C 0.022707 0.035349 -0.003614 0.144731 0.011687 -0.011373 7 C -0.026100 -0.034906 0.052530 0.218830 0.033360 -0.107335 8 H 0.000760 0.004909 -0.000225 -0.005704 0.001067 -0.000246 9 H 0.000007 -0.000069 0.000019 -0.000120 0.000003 -0.000004 10 N 0.000076 -0.000029 -0.000038 0.000036 -0.000007 -0.000040 11 O 0.000001 0.000002 0.000000 -0.000004 -0.000000 0.000045 12 O 0.000003 -0.000003 0.000003 0.000029 0.000000 -0.000010 13 H -0.000000 0.000017 -0.000087 -0.000005 0.000000 -0.000119 14 H 0.000529 -0.000004 0.005845 -0.000108 -0.000003 -0.002614 15 C 0.379049 -0.065229 -0.058897 0.067198 0.039178 0.042711 16 C 0.194572 -0.030198 -0.017509 -0.122926 0.050397 -0.066996 17 C 0.160080 0.028160 0.005566 -0.321159 0.024538 -0.324043 18 C 0.010192 0.010308 0.010311 -0.056998 -0.012545 -0.061381 19 C -0.002380 0.004557 0.004456 -0.023420 -0.013662 -0.025151 20 C -0.013345 -0.006565 -0.005845 0.105629 0.024937 0.125605 21 C -0.277282 0.009846 0.018217 0.303116 -0.082924 0.256386 22 H 0.003976 0.000050 0.000054 0.000987 0.000070 0.000418 23 H -0.000013 -0.000000 0.000000 0.000002 -0.000019 -0.000018 24 O -0.000011 -0.000004 -0.000004 -0.000046 -0.000006 -0.000055 25 C 0.000047 0.000085 0.000093 -0.001760 -0.000063 -0.001962 26 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 27 H 0.000000 -0.000000 0.000000 0.000008 0.000000 -0.000003 28 H -0.000000 0.000000 0.000000 -0.000004 -0.000001 0.000012 29 H 0.000014 0.000022 0.000026 0.000011 -0.000005 0.000004 30 H -0.000165 -0.001513 -0.001269 -0.001087 -0.000069 -0.000837 31 H 0.595332 0.003351 0.004051 -0.077298 0.008685 -0.079406 32 H 0.003351 0.577467 -0.039984 -0.011226 -0.001136 0.012496 33 H 0.004051 -0.039984 0.581487 0.013156 -0.000460 -0.013281 34 O -0.077298 -0.011226 0.013156 8.693372 0.222732 0.061732 35 H 0.008685 -0.001136 -0.000460 0.222732 0.536104 -0.004940 36 O -0.079406 0.012496 -0.013281 0.061732 -0.004940 8.712710 37 H 0.007961 -0.000422 -0.001042 -0.004430 0.000248 0.217898 37 1 C 0.037909 2 C -0.035732 3 C 0.015848 4 C 0.007626 5 C -0.001467 6 C 0.002905 7 C -0.024612 8 H 0.000008 9 H -0.000000 10 N -0.000008 11 O -0.000000 12 O -0.000000 13 H 0.000001 14 H 0.001195 15 C 0.041746 16 C 0.056978 17 C 0.021790 18 C -0.010991 19 C -0.011804 20 C 0.019232 21 C -0.079924 22 H 0.000092 23 H -0.000023 24 O -0.000008 25 C -0.000027 26 H -0.000000 27 H -0.000000 28 H 0.000000 29 H -0.000007 30 H 0.000037 31 H 0.007961 32 H -0.000422 33 H -0.001042 34 O -0.004430 35 H 0.000248 36 O 0.217898 37 H 0.537105 Mulliken charges: 1 1 C 0.003532 2 C 1.285270 3 C -0.687646 4 C -0.207275 5 C 0.221281 6 C -0.286139 7 C -0.670953 8 H 0.142960 9 H 0.157484 10 N 0.019385 11 O -0.294719 12 O -0.293610 13 H 0.157536 14 H 0.130309 15 C 0.532463 16 C -0.047776 17 C -0.776388 18 C -0.259970 19 C 0.353047 20 C -0.529748 21 C 0.543287 22 H 0.101234 23 H 0.105562 24 O -0.496968 25 C -0.117558 26 H 0.138405 27 H 0.138696 28 H 0.135361 29 H 0.117895 30 H 0.106853 31 H 0.085111 32 H 0.126052 33 H 0.119605 34 O -0.725109 35 H 0.200029 36 O -0.729416 37 H 0.201917 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.249190 2 C 1.285270 3 C -0.557336 4 C -0.049739 5 C 0.221281 6 C -0.128655 7 C -0.527993 10 N 0.019385 11 O -0.294719 12 O -0.293610 15 C 0.617574 16 C -0.047776 17 C -0.669535 18 C -0.142075 19 C 0.353047 20 C -0.424187 21 C 0.644522 24 O -0.496968 25 C 0.294905 34 O -0.525080 36 O -0.527499 APT charges: 1 1 C -0.135143 2 C -0.580310 3 C -0.992357 4 C -0.465470 5 C 1.484160 6 C -0.442716 7 C -0.949305 8 H 0.219313 9 H 0.848498 10 N -0.801818 11 O 0.171248 12 O 0.156681 13 H 0.874084 14 H 0.244679 15 C -0.294741 16 C -1.238526 17 C -1.431778 18 C -0.902276 19 C 1.052706 20 C -0.230558 21 C 0.715553 22 H 0.232818 23 H 0.810561 24 O -0.350039 25 C -1.208476 26 H 1.317696 27 H 0.027129 28 H -0.096739 29 H 0.789730 30 H 0.142549 31 H 0.291503 32 H 0.350456 33 H 0.337829 34 O -0.900304 35 H 0.431776 36 O -0.915878 37 H 0.437466 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.553142 2 C -0.580310 3 C -0.747678 4 C 0.408614 5 C 1.484160 6 C 0.405781 7 C -0.729992 10 N -0.801818 11 O 0.171248 12 O 0.156681 15 C -0.003238 16 C -1.238526 17 C -1.289229 18 C -0.112546 19 C 1.052706 20 C 0.580003 21 C 0.948371 24 O -0.350039 25 C 0.039610 34 O -0.468528 36 O -0.478412 Electronic spatial extent (au): = 10352.4830 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.5905 Y= -0.8962 Z= -8.4803 Tot= 12.8334 Quadrupole moment (field-independent basis, Debye-Ang): XX= -222.1304 YY= -149.2717 ZZ= -123.8552 XY= 1.6072 XZ= 9.1002 YZ= 2.9636 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0446 YY= 15.8140 ZZ= 41.2306 XY= 1.6072 XZ= 9.1002 YZ= 2.9636 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -685.7884 YYY= -13.4416 ZZZ= 0.0930 XYY= 14.3077 XXY= -10.4037 XXZ= -119.8632 XZZ= -14.4629 YZZ= 7.0684 YYZ= -33.9067 XYZ= -2.7724 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16887.7965 YYYY= -938.6273 ZZZZ= -572.7904 XXXY= 48.9829 XXXZ= 296.2523 YYYX= 9.0965 YYYZ= 2.5294 ZZZX= 17.5999 ZZZY= 12.0678 XXYY= -2330.0897 XXZZ= -2045.3721 YYZZ= -275.2630 XXYZ= 13.8171 YYXZ= 21.4303 ZZXY= -4.2162 N-N= 1.587042513369D+03 E-N=-5.559297552067D+03 KE= 1.009328825305D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 546.856 2.228 385.605 39.653 -1.871 286.234 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001242441 0.004163673 0.001988721 2 6 -0.000410558 -0.001608990 -0.006982672 3 6 0.004377879 -0.000507768 0.016982235 4 6 0.028311154 -0.001020558 -0.051548329 5 6 0.000038431 -0.011645893 -0.551352952 6 6 -0.028450368 -0.001117857 -0.051363442 7 6 -0.003781828 -0.000801412 0.016668224 8 1 0.001730704 0.001137579 0.003053254 9 1 0.007737406 -0.000096479 -0.004331197 10 7 -0.000191819 0.012863410 0.593461668 11 8 -0.026650409 0.000301832 0.014636362 12 8 0.026689262 0.000426632 0.014499292 13 1 -0.007717473 -0.000198177 -0.004314069 14 1 -0.002018659 0.001320342 0.003101536 15 6 -0.001308028 -0.003678465 -0.002464839 16 6 0.000610169 0.004232325 -0.006145753 17 6 -0.000674557 -0.008891327 0.004798510 18 6 -0.000121791 0.005987051 0.006411922 19 6 -0.000150592 0.000808900 -0.003436755 20 6 -0.000309473 -0.003869086 -0.001867353 21 6 0.000043997 0.005576018 -0.002906592 22 1 0.000034660 0.001144058 -0.003030491 23 1 0.000219765 0.002721153 -0.000529033 24 8 -0.000230669 -0.008501773 0.027995682 25 6 0.001464077 0.006188772 -0.021336382 26 1 -0.000652875 -0.004101656 0.001582090 27 1 -0.000772270 0.003955584 -0.004219803 28 1 0.001652244 0.002663667 -0.006628686 29 1 -0.001099928 -0.003256183 0.012137218 30 1 -0.000115271 -0.001939582 -0.002186274 31 1 0.000296797 0.001715384 -0.001308795 32 1 0.001477714 -0.001673984 0.001999582 33 1 -0.002073510 -0.001365459 0.001738968 34 8 -0.005009633 0.005841756 -0.002051504 35 1 -0.000710747 -0.005723493 0.004248321 36 8 0.007222449 0.004196728 -0.002094587 37 1 -0.000698691 -0.005246719 0.004795926 ------------------------------------------------------------------- Cartesian Forces: Max 0.593461668 RMS 0.077595643 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.622743535 RMS 0.045975044 Search for a saddle point. Step number 1 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02819 -0.01079 -0.00443 -0.00320 0.00036 Eigenvalues --- 0.00140 0.00429 0.00485 0.00961 0.01289 Eigenvalues --- 0.01434 0.01561 0.01596 0.01675 0.01715 Eigenvalues --- 0.01906 0.02093 0.02137 0.02187 0.02255 Eigenvalues --- 0.02407 0.02594 0.02642 0.02720 0.02765 Eigenvalues --- 0.03121 0.03189 0.03493 0.03550 0.04035 Eigenvalues --- 0.04215 0.04363 0.04951 0.06055 0.07224 Eigenvalues --- 0.07804 0.08344 0.08712 0.08804 0.09044 Eigenvalues --- 0.09942 0.10773 0.10803 0.10979 0.11438 Eigenvalues --- 0.11792 0.11829 0.12001 0.12218 0.12705 Eigenvalues --- 0.13654 0.14727 0.15742 0.17693 0.17970 Eigenvalues --- 0.18228 0.18619 0.18852 0.19073 0.19169 Eigenvalues --- 0.19589 0.20001 0.20609 0.21636 0.22220 Eigenvalues --- 0.23959 0.27004 0.27363 0.29267 0.29616 Eigenvalues --- 0.30357 0.31956 0.32660 0.33183 0.33196 Eigenvalues --- 0.33329 0.33775 0.33999 0.34515 0.34615 Eigenvalues --- 0.34734 0.34927 0.34967 0.35211 0.35311 Eigenvalues --- 0.35458 0.36031 0.38008 0.38711 0.39234 Eigenvalues --- 0.39710 0.39939 0.41305 0.43393 0.44029 Eigenvalues --- 0.45053 0.46442 0.46765 0.47998 0.49469 Eigenvalues --- 0.49514 0.52250 0.91362 1.04731 2.20966 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D12 D16 1 0.57161 -0.51805 -0.21002 0.20631 0.20538 D8 D49 D47 R37 D7 1 0.20401 -0.17928 0.17107 -0.16822 -0.15120 RFO step: Lambda0=2.199015689D-06 Lambda=-1.85913295D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.897 Iteration 1 RMS(Cart)= 0.12137104 RMS(Int)= 0.02043753 Iteration 2 RMS(Cart)= 0.03362988 RMS(Int)= 0.00156898 Iteration 3 RMS(Cart)= 0.00175073 RMS(Int)= 0.00015265 Iteration 4 RMS(Cart)= 0.00000659 RMS(Int)= 0.00015257 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86183 -0.00750 0.00000 -0.01053 -0.01053 2.85130 R2 2.88175 -0.00045 0.00000 -0.00279 -0.00279 2.87896 R3 2.06857 -0.00272 0.00000 -0.00350 -0.00350 2.06507 R4 2.06690 -0.00289 0.00000 -0.00553 -0.00553 2.06136 R5 2.64879 0.00023 0.00000 -0.00096 -0.00103 2.64776 R6 2.65136 -0.00006 0.00000 0.00026 0.00019 2.65155 R7 2.64051 -0.02016 0.00000 -0.02415 -0.02415 2.61636 R8 2.05206 -0.00338 0.00000 -0.00546 -0.00546 2.04660 R9 2.64104 0.03757 0.00000 0.01583 0.01590 2.65694 R10 2.05544 -0.00884 0.00000 -0.00978 -0.00978 2.04566 R11 2.64213 0.03741 0.00000 0.01666 0.01673 2.65885 R12 2.05469 0.62274 0.00000 0.24098 0.24098 2.29567 R13 2.63962 -0.02017 0.00000 -0.02349 -0.02349 2.61613 R14 2.05563 -0.00887 0.00000 -0.00977 -0.00977 2.04586 R15 2.05264 -0.00312 0.00000 -0.00401 -0.00401 2.04863 R16 2.45664 -0.01575 0.00000 -0.06243 -0.06243 2.39421 R17 2.45665 -0.01587 0.00000 -0.06281 -0.06281 2.39384 R18 2.80056 -0.00108 0.00000 -0.00312 -0.00312 2.79744 R19 2.03067 -0.00286 0.00000 -0.00520 -0.00520 2.02548 R20 3.73066 0.00578 0.00000 0.01037 0.01037 3.74103 R21 3.74977 0.00619 0.00000 0.03448 0.03447 3.78424 R22 2.65608 -0.01048 0.00000 -0.01344 -0.01346 2.64262 R23 2.66264 -0.00795 0.00000 -0.00762 -0.00764 2.65500 R24 2.64454 -0.00272 0.00000 -0.00314 -0.00313 2.64140 R25 2.05354 -0.00254 0.00000 -0.00398 -0.00398 2.04956 R26 2.63535 0.00666 0.00000 -0.00315 -0.00313 2.63223 R27 2.05565 -0.01035 0.00000 -0.00883 -0.00883 2.04682 R28 2.64953 -0.00482 0.00000 -0.00582 -0.00581 2.64373 R29 2.64562 0.00253 0.00000 -0.03047 -0.03047 2.61515 R30 2.62813 -0.00770 0.00000 -0.01042 -0.01042 2.61770 R31 2.05575 -0.00241 0.00000 -0.00426 -0.00426 2.05149 R32 2.05446 -0.00283 0.00000 -0.00431 -0.00431 2.05015 R33 2.64562 0.02313 0.00000 0.02875 0.02875 2.67437 R34 2.05980 -0.00078 0.00000 -0.00292 -0.00292 2.05688 R35 2.05980 0.00211 0.00000 0.00400 0.00400 2.06380 R36 2.05980 0.00070 0.00000 0.00377 0.00377 2.06358 R37 4.04813 0.00089 0.00000 0.00251 0.00251 4.05064 R38 1.83682 -0.00673 0.00000 -0.00852 -0.00852 1.82829 R39 1.83660 -0.00676 0.00000 -0.00905 -0.00905 1.82755 A1 1.97171 -0.00235 0.00000 -0.00238 -0.00242 1.96930 A2 1.89770 0.00014 0.00000 -0.00283 -0.00288 1.89482 A3 1.89909 0.00044 0.00000 0.00213 0.00211 1.90121 A4 1.90876 0.00080 0.00000 -0.00833 -0.00834 1.90042 A5 1.90850 0.00108 0.00000 0.01142 0.01142 1.91993 A6 1.87563 -0.00002 0.00000 0.00006 0.00009 1.87572 A7 2.10847 -0.00102 0.00000 -0.00020 -0.00020 2.10827 A8 2.10714 -0.00192 0.00000 -0.00125 -0.00124 2.10589 A9 2.06757 0.00294 0.00000 0.00145 0.00144 2.06902 A10 2.11013 0.00337 0.00000 0.00262 0.00268 2.11281 A11 2.06712 0.00001 0.00000 0.00602 0.00598 2.07310 A12 2.10545 -0.00336 0.00000 -0.00875 -0.00878 2.09667 A13 2.09721 0.00811 0.00000 0.00191 0.00160 2.09881 A14 2.09141 -0.00398 0.00000 0.00480 0.00418 2.09559 A15 2.09456 -0.00413 0.00000 -0.00673 -0.00732 2.08724 A16 2.08433 -0.02599 0.00000 -0.00983 -0.00956 2.07477 A17 2.09924 0.01309 0.00000 0.00379 0.00366 2.10290 A18 2.09961 0.01290 0.00000 0.00604 0.00590 2.10551 A19 2.09860 0.00801 0.00000 0.00273 0.00242 2.10102 A20 2.09344 -0.00409 0.00000 -0.00718 -0.00778 2.08567 A21 2.09114 -0.00392 0.00000 0.00440 0.00378 2.09491 A22 2.10831 0.00356 0.00000 0.00110 0.00116 2.10947 A23 2.05878 -0.00001 0.00000 -0.00091 -0.00095 2.05783 A24 2.11546 -0.00353 0.00000 0.00008 0.00004 2.11550 A25 2.09440 0.02138 0.00000 0.00355 0.00355 2.09794 A26 2.09440 0.02113 0.00000 0.00486 0.00486 2.09925 A27 2.09439 -0.04251 0.00000 -0.00841 -0.00841 2.08599 A28 2.13569 -0.00157 0.00000 -0.00260 -0.00261 2.13308 A29 2.08618 0.00033 0.00000 -0.00005 -0.00007 2.08611 A30 1.65318 -0.00056 0.00000 0.00040 0.00040 1.65358 A31 1.63959 -0.00055 0.00000 -0.00296 -0.00296 1.63663 A32 2.06121 0.00124 0.00000 0.00248 0.00246 2.06367 A33 1.60723 0.00153 0.00000 0.00788 0.00789 1.61511 A34 1.60179 0.00235 0.00000 0.00645 0.00646 1.60824 A35 1.46140 -0.00072 0.00000 0.00200 0.00199 1.46339 A36 2.13213 0.00123 0.00000 0.00260 0.00261 2.13474 A37 2.09858 0.00021 0.00000 -0.00156 -0.00156 2.09702 A38 2.05247 -0.00143 0.00000 -0.00104 -0.00105 2.05142 A39 2.11387 0.00358 0.00000 0.00505 0.00505 2.11892 A40 2.09045 -0.00030 0.00000 0.00213 0.00212 2.09257 A41 2.07886 -0.00328 0.00000 -0.00717 -0.00717 2.07169 A42 2.10391 -0.00195 0.00000 -0.00738 -0.00735 2.09656 A43 2.08394 -0.00641 0.00000 -0.00243 -0.00248 2.08145 A44 2.09534 0.00836 0.00000 0.00982 0.00977 2.10511 A45 2.07578 -0.00600 0.00000 0.00319 0.00310 2.07888 A46 2.10471 0.04297 0.00000 0.03904 0.03882 2.14353 A47 2.10269 -0.03697 0.00000 -0.04225 -0.04242 2.06028 A48 2.10248 0.00368 0.00000 -0.00188 -0.00184 2.10063 A49 2.09314 -0.00327 0.00000 -0.00489 -0.00491 2.08824 A50 2.08756 -0.00042 0.00000 0.00677 0.00675 2.09431 A51 2.11786 0.00212 0.00000 0.00204 0.00204 2.11989 A52 2.07211 0.00054 0.00000 0.00306 0.00306 2.07516 A53 2.09322 -0.00266 0.00000 -0.00509 -0.00509 2.08813 A54 1.91986 0.08197 0.00000 0.06862 0.06862 1.98848 A55 1.91063 -0.01175 0.00000 -0.02504 -0.02501 1.88563 A56 1.91063 0.00868 0.00000 0.01240 0.01234 1.92297 A57 1.91063 0.00983 0.00000 0.01814 0.01808 1.92871 A58 1.91063 -0.00223 0.00000 0.00901 0.00904 1.91968 A59 1.91063 -0.00328 0.00000 -0.01155 -0.01151 1.89912 A60 1.91063 -0.00125 0.00000 -0.00296 -0.00311 1.90752 A61 1.77068 0.00399 0.00000 0.01150 0.01150 1.78219 A62 1.76752 0.00248 0.00000 0.01091 0.01095 1.77847 A63 2.27553 0.00140 0.00000 0.00949 0.00944 2.28497 A64 3.29277 -0.00111 0.00000 -0.00257 -0.00256 3.29021 A65 2.96532 -0.00350 0.00000 -0.01475 -0.01475 2.95057 D1 1.68003 0.00048 0.00000 0.12501 0.12501 1.80504 D2 -1.46201 0.00029 0.00000 0.12453 0.12453 -1.33748 D3 -2.48084 0.00005 0.00000 0.11087 0.11087 -2.36997 D4 0.66030 -0.00014 0.00000 0.11039 0.11040 0.77070 D5 -0.44295 0.00036 0.00000 0.11055 0.11055 -0.33239 D6 2.69819 0.00016 0.00000 0.11007 0.11008 2.80827 D7 -3.11266 -0.00044 0.00000 0.01694 0.01694 -3.09572 D8 0.01240 -0.00056 0.00000 0.00514 0.00515 0.01754 D9 1.50398 -0.00168 0.00000 0.00766 0.00766 1.51164 D10 -1.46134 0.00182 0.00000 0.02240 0.02241 -1.43893 D11 1.05446 0.00039 0.00000 0.02804 0.02802 1.08248 D12 -2.10367 0.00027 0.00000 0.01624 0.01623 -2.08744 D13 -0.61208 -0.00086 0.00000 0.01876 0.01874 -0.59334 D14 2.70579 0.00264 0.00000 0.03350 0.03349 2.73927 D15 -0.99500 -0.00068 0.00000 0.02618 0.02618 -0.96881 D16 2.13006 -0.00080 0.00000 0.01438 0.01439 2.14445 D17 -2.66154 -0.00192 0.00000 0.01689 0.01690 -2.64464 D18 0.65633 0.00157 0.00000 0.03164 0.03165 0.68798 D19 3.12160 -0.00012 0.00000 -0.00945 -0.00950 3.11209 D20 -0.05344 0.00034 0.00000 -0.01339 -0.01348 -0.06692 D21 -0.01955 0.00007 0.00000 -0.00899 -0.00904 -0.02859 D22 3.08859 0.00053 0.00000 -0.01292 -0.01301 3.07558 D23 -3.12305 0.00012 0.00000 -0.00889 -0.00895 -3.13200 D24 0.05643 -0.00027 0.00000 -0.01712 -0.01720 0.03923 D25 0.01810 -0.00007 0.00000 -0.00936 -0.00942 0.00868 D26 -3.08560 -0.00046 0.00000 -0.01759 -0.01767 -3.10327 D27 0.00532 -0.00014 0.00000 0.01806 0.01806 0.02338 D28 -3.13669 0.00000 0.00000 -0.04118 -0.04138 3.10512 D29 -3.10209 -0.00068 0.00000 0.02179 0.02180 -3.08029 D30 0.03909 -0.00054 0.00000 -0.03745 -0.03764 0.00145 D31 0.01070 -0.00009 0.00000 -0.00876 -0.00879 0.00192 D32 -3.13650 0.00015 0.00000 -0.00834 -0.00837 3.13832 D33 -3.13047 -0.00024 0.00000 0.05058 0.05037 -3.08011 D34 0.00551 -0.00000 0.00000 0.05100 0.05079 0.05630 D35 -0.01213 0.00009 0.00000 -0.00942 -0.00944 -0.02157 D36 3.13037 0.00027 0.00000 0.05024 0.05003 -3.10278 D37 3.13507 -0.00015 0.00000 -0.00983 -0.00986 3.12521 D38 -0.00561 0.00003 0.00000 0.04983 0.04961 0.04400 D39 0.00566 0.00003 0.00000 0.31495 0.31494 0.32060 D40 -3.13594 -0.00009 0.00000 0.31465 0.31465 -2.82129 D41 3.14159 0.00014 0.00000 0.31532 0.31532 -2.82627 D42 -0.00000 0.00002 0.00000 0.31503 0.31503 0.31503 D43 -0.00243 0.00014 0.00000 0.01870 0.01870 0.01627 D44 3.10003 0.00062 0.00000 0.02717 0.02720 3.12723 D45 3.13826 -0.00003 0.00000 -0.04089 -0.04110 3.09716 D46 -0.04247 0.00045 0.00000 -0.03241 -0.03259 -0.07506 D47 -0.04370 0.00023 0.00000 0.01218 0.01217 -0.03153 D48 3.09778 0.00042 0.00000 0.01450 0.01451 3.11229 D49 3.11420 0.00036 0.00000 0.02384 0.02384 3.13804 D50 -0.02750 0.00054 0.00000 0.02616 0.02618 -0.00133 D51 1.64798 0.00037 0.00000 0.01742 0.01740 1.66538 D52 -1.49372 0.00056 0.00000 0.01975 0.01974 -1.47399 D53 -1.71574 -0.00047 0.00000 0.01182 0.01182 -1.70392 D54 1.42574 -0.00028 0.00000 0.01414 0.01415 1.43990 D55 1.19911 0.00007 0.00000 0.01165 0.01166 1.21078 D56 -0.94273 0.00152 0.00000 0.01327 0.01327 -0.92945 D57 -3.00296 0.00042 0.00000 0.01164 0.01163 -2.99134 D58 -1.26390 0.00013 0.00000 0.01028 0.01030 -1.25360 D59 0.87612 -0.00125 0.00000 0.00809 0.00808 0.88421 D60 -3.13895 0.00003 0.00000 0.00400 0.00393 -3.13502 D61 0.00069 -0.00002 0.00000 0.00905 0.00912 0.00981 D62 0.00275 -0.00015 0.00000 0.00173 0.00165 0.00440 D63 -3.14079 -0.00020 0.00000 0.00679 0.00684 -3.13395 D64 3.13774 -0.00007 0.00000 -0.00541 -0.00547 3.13227 D65 -0.00619 0.00000 0.00000 -0.00068 -0.00060 -0.00679 D66 -0.00395 0.00011 0.00000 -0.00318 -0.00325 -0.00720 D67 3.13530 0.00018 0.00000 0.00154 0.00163 3.13692 D68 -0.00008 -0.00004 0.00000 0.00485 0.00497 0.00489 D69 3.14082 -0.00027 0.00000 0.01746 0.01768 -3.12469 D70 -3.13973 0.00001 0.00000 -0.00018 -0.00017 -3.13991 D71 0.00117 -0.00023 0.00000 0.01243 0.01254 0.01370 D72 -0.00149 0.00027 0.00000 -0.00989 -0.00993 -0.01143 D73 3.14091 -0.00012 0.00000 0.02324 0.02398 -3.11830 D74 3.14080 0.00051 0.00000 -0.02258 -0.02281 3.11799 D75 0.00001 0.00012 0.00000 0.01055 0.01110 0.01111 D76 0.00031 -0.00031 0.00000 0.00845 0.00839 0.00870 D77 -3.13960 -0.00022 0.00000 0.00607 0.00589 -3.13371 D78 3.14110 0.00012 0.00000 -0.02460 -0.02387 3.11723 D79 0.00119 0.00020 0.00000 -0.02698 -0.02637 -0.02518 D80 -0.00000 0.00200 0.00000 -0.26310 -0.26307 -0.26307 D81 -3.14077 0.00159 0.00000 -0.22948 -0.22951 2.91290 D82 0.00248 0.00012 0.00000 -0.00191 -0.00177 0.00071 D83 -3.13674 0.00004 0.00000 -0.00671 -0.00669 3.13975 D84 -3.14079 0.00003 0.00000 0.00045 0.00073 -3.14006 D85 0.00318 -0.00004 0.00000 -0.00434 -0.00419 -0.00102 D86 3.07692 0.00154 0.00000 0.14898 0.14899 -3.05728 D87 -1.11187 -0.00306 0.00000 0.15227 0.15211 -0.95976 D88 0.98253 0.00674 0.00000 0.16735 0.16750 1.15003 D89 0.26441 0.00049 0.00000 -0.01174 -0.01173 0.25268 Item Value Threshold Converged? Maximum Force 0.622744 0.000450 NO RMS Force 0.045975 0.000300 NO Maximum Displacement 0.859697 0.001800 NO RMS Displacement 0.144822 0.001200 NO Predicted change in Energy=-1.028726D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049834 0.012311 0.010330 2 6 0 0.027469 0.000347 1.518961 3 6 0 1.216983 0.083566 2.254696 4 6 0 1.200404 0.107960 3.638902 5 6 0 -0.018424 0.020805 4.334371 6 6 0 -1.213110 -0.093342 3.599960 7 6 0 -1.186787 -0.093370 2.215814 8 1 0 -2.097685 -0.193809 1.636659 9 1 0 -2.160014 -0.124694 4.123848 10 7 0 -0.037634 0.038391 5.548910 11 8 0 0.960298 0.475135 6.195887 12 8 0 -1.054943 -0.379190 6.177718 13 1 0 2.130454 0.138391 4.192009 14 1 0 2.159910 0.093502 1.722056 15 6 0 -0.165333 -1.369062 -0.595063 16 6 0 -0.125587 -1.605428 -2.055873 17 6 0 0.075054 -0.571011 -2.975267 18 6 0 0.101456 -0.814580 -4.351399 19 6 0 -0.079789 -2.107825 -4.836037 20 6 0 -0.273538 -3.154111 -3.927768 21 6 0 -0.294929 -2.903697 -2.565529 22 1 0 -0.447735 -3.723533 -1.871620 23 1 0 -0.408317 -4.166545 -4.295657 24 8 0 -0.037465 -2.416208 -6.184452 25 6 0 -0.132943 -1.288742 -7.034473 26 1 0 -0.177082 -1.644292 -8.062273 27 1 0 -1.031641 -0.714564 -6.799135 28 1 0 0.744336 -0.648507 -6.920723 29 1 0 0.275161 0.010124 -5.031739 30 1 0 0.217178 0.444996 -2.623356 31 1 0 -0.326531 -2.209396 0.050449 32 1 0 -0.738857 0.680575 -0.344037 33 1 0 1.002736 0.422926 -0.326235 34 8 0 -2.141273 -1.248682 -0.579424 35 1 0 -2.309159 -0.578113 -1.256323 36 8 0 1.751485 -1.907238 -0.379854 37 1 0 2.186787 -1.368795 -1.055034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508845 0.000000 3 C 2.530710 1.401134 0.000000 4 C 3.807820 2.425181 1.384519 0.000000 5 C 4.324589 2.815858 2.419755 1.405993 0.000000 6 C 3.806788 2.424535 2.783232 2.422207 1.407005 7 C 2.530723 1.403140 2.410586 2.786466 2.422064 8 H 2.701716 2.137248 3.383183 3.870069 3.412776 9 H 4.671534 3.403843 3.865386 3.403191 2.156826 10 N 5.539332 4.030654 3.525329 2.277216 1.214818 11 O 6.269312 4.792622 3.968904 2.594348 2.151639 12 O 6.277777 4.797883 4.556960 3.430670 2.152277 13 H 4.672399 3.403937 2.142572 1.082519 2.156796 14 H 2.718275 2.144116 1.083013 2.143632 3.402148 15 C 1.523479 2.526173 3.484545 4.687567 5.123733 16 C 2.630028 3.921910 4.820394 6.092980 6.594796 17 C 3.042152 4.530651 5.393050 6.743489 7.334153 18 C 4.439717 5.927116 6.759554 8.118107 8.726674 19 C 5.291413 6.696409 7.534077 8.852863 9.414415 20 C 5.063538 6.301434 7.136321 8.370669 8.854837 21 C 3.906023 5.021999 5.868918 7.056987 7.499186 22 H 4.212581 5.058571 5.855918 6.911045 7.260764 23 H 6.017828 7.166776 7.975723 9.155140 9.600172 24 O 6.654371 8.073818 8.890542 10.217731 10.797455 25 C 7.166268 8.651516 9.486527 10.846636 11.444591 26 H 8.243951 9.723514 10.553140 11.911563 12.508977 27 H 6.933019 8.415672 9.362969 10.705661 11.203676 28 H 6.997036 8.494892 9.216705 10.596505 11.300749 29 H 5.047102 6.555389 7.347419 8.720416 9.370717 30 H 2.674233 4.170431 4.992558 6.347928 6.974627 31 H 2.253718 2.676716 3.535367 4.536372 4.839496 32 H 1.092788 2.126200 3.306833 4.466813 4.779312 33 H 1.090826 2.129429 2.611948 3.982534 4.788081 34 O 2.595932 3.265997 4.591841 5.549915 5.501225 35 H 2.741872 3.673778 5.019836 6.062256 6.071411 36 O 2.594712 3.196344 3.345123 4.529361 5.392017 37 H 2.758445 3.628037 3.742217 5.018644 5.986621 6 7 8 9 10 6 C 0.000000 7 C 1.384397 0.000000 8 H 2.155718 1.084087 0.000000 9 H 1.082621 2.142136 2.488930 0.000000 10 N 2.279803 3.528094 4.427577 2.561620 0.000000 11 O 3.433031 4.557867 5.530399 3.793348 1.266962 12 O 2.598376 3.974388 4.662928 2.346131 1.266764 13 H 3.403475 3.868223 4.951498 4.299067 2.559646 14 H 3.865061 3.388082 4.268133 4.947520 4.413281 15 C 4.508162 3.251429 3.177387 5.272127 6.304414 16 C 5.954625 4.654006 4.417763 6.672362 7.780912 17 C 6.717228 5.363553 5.112039 7.456015 8.546676 18 C 8.091501 6.731122 6.409245 8.798864 9.937959 19 C 8.746920 7.417012 7.044938 9.409552 10.604487 20 C 8.180330 6.924288 6.561536 8.807082 10.002757 21 C 6.837720 5.617347 5.315243 7.479918 8.635173 22 H 6.610769 5.516466 5.243024 7.199248 8.329737 23 H 8.920731 7.719845 7.336822 9.502266 10.711414 24 O 10.124849 8.790960 8.387690 10.771133 11.987362 25 C 10.755785 9.386549 8.958104 11.400533 12.653533 26 H 11.810439 10.443367 9.993092 12.439563 13.715508 27 H 10.419215 9.037658 8.518818 10.996942 12.410851 28 H 10.715623 9.354877 9.028434 11.432068 12.512996 29 H 8.759674 7.394256 7.080926 9.474863 10.585309 30 H 6.408213 5.067397 4.890234 7.176374 8.186342 31 H 4.226434 3.147446 3.116992 4.929526 5.947192 32 H 4.047095 2.711543 2.556192 4.757115 5.969165 33 H 4.537787 3.394493 3.721011 5.486903 5.978926 34 O 4.434361 3.171616 2.454726 4.835749 6.605932 35 H 5.001981 3.681091 2.926048 5.401303 7.200771 36 O 5.283745 4.319844 4.671004 6.225803 6.491276 37 H 5.903816 4.868896 5.194468 6.874830 7.109170 11 12 13 14 15 11 O 0.000000 12 O 2.188926 0.000000 13 H 2.344822 3.789154 0.000000 14 H 4.647567 5.514675 2.470536 0.000000 15 C 7.126367 6.902305 5.518977 3.593730 0.000000 16 C 8.579011 8.376119 6.867798 4.731026 1.480342 17 C 9.272979 9.224469 7.489844 5.181993 2.521912 18 C 10.660498 10.601374 8.832599 6.476782 3.806401 19 C 11.377909 11.191152 9.562231 7.271223 4.305687 20 C 10.825072 10.508646 9.085732 6.956233 3.782199 21 C 9.473886 9.132093 7.797506 5.778653 2.500927 22 H 9.203045 8.737572 7.637349 5.855261 2.693117 23 H 11.553821 11.155884 9.849786 7.807475 4.645357 24 O 12.752576 12.570121 10.903980 8.581374 5.688069 25 C 13.392120 13.275517 11.540952 9.156669 6.439992 26 H 14.459624 14.323004 12.596432 10.208553 7.472289 27 H 13.200523 12.981207 11.468724 9.135079 6.298362 28 H 13.166422 13.224186 11.226457 8.789315 6.431226 29 H 11.258119 11.294807 9.409362 7.012345 4.666935 30 H 8.850547 8.930648 7.085466 4.772878 2.747925 31 H 6.828547 6.436122 5.357369 3.778890 1.071836 32 H 6.760173 6.614854 5.394684 3.607803 2.143118 33 H 6.522469 6.868685 4.665537 2.375514 2.155893 34 O 7.648276 6.898920 6.552724 5.059491 1.979666 35 H 8.205737 7.541723 7.064550 5.412430 2.378835 36 O 7.038611 7.294705 5.022961 2.930495 2.002533 37 H 7.581570 7.987542 5.459509 3.138672 2.396673 16 17 18 19 20 16 C 0.000000 17 C 1.398414 0.000000 18 C 2.438531 1.397770 0.000000 19 C 2.825564 2.418313 1.392913 0.000000 20 C 2.433989 2.775101 2.406967 1.399001 0.000000 21 C 1.404966 2.397123 2.776845 2.415554 1.385229 22 H 2.150371 3.380790 3.861726 3.396124 2.140638 23 H 3.414072 3.860692 3.390965 2.153664 1.085601 24 O 4.208360 3.703550 2.438154 1.383877 2.385970 25 C 4.988668 4.127415 2.734714 2.346667 3.626429 26 H 6.006746 5.205106 3.812688 3.260817 4.402611 27 H 4.910510 3.983384 2.699134 2.588620 3.843288 28 H 5.033809 4.002570 2.653733 2.674829 4.033844 29 H 3.409749 2.146354 1.083131 2.156386 3.395910 30 H 2.154940 1.084578 2.141508 3.391319 3.859516 31 H 2.200397 3.464179 4.637343 4.893765 4.089194 32 H 2.921009 3.025275 4.358964 5.328002 5.269200 33 H 2.894647 2.977562 4.306469 5.283453 5.234034 34 O 2.523917 3.333378 4.409770 4.806931 4.281413 35 H 2.542173 2.939268 3.930201 4.486029 4.232746 36 O 2.534468 3.366318 4.437305 4.821967 4.271196 37 H 2.530760 2.963641 3.939770 4.469845 4.182482 21 22 23 24 25 21 C 0.000000 22 H 1.084892 0.000000 23 H 2.144990 2.464502 0.000000 24 O 3.660674 4.525256 2.601684 0.000000 25 C 4.754554 5.716849 3.982298 1.415215 0.000000 26 H 5.640406 6.536106 4.539012 2.035082 1.088456 27 H 4.822704 5.803038 4.309537 2.064417 1.092118 28 H 5.013349 6.030776 4.538301 2.068351 1.091997 29 H 3.859734 4.944606 4.295756 2.704362 2.421682 30 H 3.388118 4.287639 4.945113 4.575231 4.752514 31 H 2.706731 2.449826 4.767153 6.245023 7.147111 32 H 4.240178 4.670592 6.262517 6.647742 7.000520 33 H 4.214830 4.656737 6.229817 6.592527 7.015699 34 O 3.176897 3.265383 5.032638 6.099628 6.760374 35 H 3.343574 3.706367 5.072238 5.729367 6.215137 36 O 3.155617 3.218829 5.010262 6.095306 6.943887 37 H 3.285793 3.626611 5.006356 5.688172 6.414145 26 27 28 29 30 26 H 0.000000 27 H 1.786108 0.000000 28 H 1.773058 1.781359 0.000000 29 H 3.482205 2.314431 2.054795 0.000000 30 H 5.839724 4.510129 4.465536 2.448016 0.000000 31 H 8.133752 7.046169 7.223598 5.578256 3.806659 32 H 8.080332 6.610630 6.871617 4.842756 2.482900 33 H 8.093926 6.879754 6.685957 4.779283 2.427829 34 O 7.746456 6.340455 6.992783 5.219852 3.550844 35 H 7.211341 5.689766 6.435388 4.612862 3.049247 36 O 7.925155 7.097566 6.736596 5.243649 3.594497 37 H 7.400350 6.616721 6.083238 4.622761 3.103036 31 32 33 34 35 31 H 0.000000 32 H 2.945771 0.000000 33 H 2.972871 1.760637 0.000000 34 O 2.147789 2.396709 3.569758 0.000000 35 H 2.880894 2.209618 3.582707 0.967492 0.000000 36 O 2.143505 3.591638 2.448094 3.953112 4.361606 37 H 2.871493 3.642090 2.267904 4.355770 4.569379 36 37 36 O 0.000000 37 H 0.967097 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.257014 -0.274309 -0.858085 2 6 0 1.735409 -0.183849 -0.570373 3 6 0 2.485267 -1.335982 -0.299304 4 6 0 3.848510 -1.263066 -0.068773 5 6 0 4.502506 -0.018454 -0.075520 6 6 0 3.748002 1.144250 -0.317405 7 6 0 2.389557 1.057478 -0.569699 8 1 0 1.792880 1.945498 -0.744742 9 1 0 4.246901 2.104086 -0.360814 10 7 0 5.697878 0.050782 0.129599 11 8 0 6.426096 -0.978847 0.008131 12 8 0 6.225452 1.152229 0.466009 13 1 0 4.406464 -2.158787 0.172510 14 1 0 1.973655 -2.288535 -0.237554 15 6 0 -0.602683 0.152998 0.324843 16 6 0 -2.081297 0.091110 0.289005 17 6 0 -2.784632 -0.328123 -0.844629 18 6 0 -4.181630 -0.371898 -0.860192 19 6 0 -4.905658 0.011900 0.266170 20 6 0 -4.215438 0.425947 1.410445 21 6 0 -2.830723 0.462981 1.417722 22 1 0 -2.307352 0.787608 2.310857 23 1 0 -4.770877 0.719920 2.295654 24 8 0 -6.287645 -0.034947 0.321231 25 6 0 -6.908080 -0.176214 -0.942865 26 1 0 -7.985193 -0.115645 -0.798312 27 1 0 -6.576530 0.617295 -1.616020 28 1 0 -6.665695 -1.146333 -1.381700 29 1 0 -4.690546 -0.717335 -1.751736 30 1 0 -2.244122 -0.630649 -1.734930 31 1 0 -0.130811 0.487345 1.227274 32 1 0 0.028725 0.368562 -1.711775 33 1 0 0.014346 -1.298333 -1.145119 34 8 0 -0.583963 2.075927 -0.145336 35 1 0 -1.122265 2.093638 -0.949052 36 8 0 -0.475019 -1.628339 1.230757 37 1 0 -1.030842 -2.180617 0.663899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2071142 0.0993485 0.0973782 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1579.0186526793 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.05D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 7.12D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.996589 0.082514 -0.000888 -0.001302 Ang= 9.47 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 22902507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1019. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1555 75. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2378 1189. Error on total polarization charges = 0.02457 SCF Done: E(RB3LYP) = -1012.32224017 A.U. after 17 cycles NFock= 17 Conv=0.52D-08 -V/T= 2.0035 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000380028 0.001262884 0.000627256 2 6 -0.000095883 -0.001014483 -0.002386906 3 6 0.000000013 -0.000123346 0.004508425 4 6 0.008762786 -0.000539441 -0.014138407 5 6 0.003661486 -0.003332959 -0.232472400 6 6 -0.008417887 0.000411438 -0.014499205 7 6 0.000179883 -0.001082195 0.004523994 8 1 0.000440516 0.001056002 0.001496824 9 1 0.002593467 -0.000830550 -0.000151961 10 7 -0.003954788 0.003697833 0.250502604 11 8 -0.007268583 -0.003732335 -0.000410306 12 8 0.007213465 0.003743246 -0.000499676 13 1 -0.002573687 0.000640926 -0.000270912 14 1 -0.000438575 0.001163487 0.001472745 15 6 -0.001418056 -0.000171053 -0.003564283 16 6 0.000834609 0.002240548 -0.001994461 17 6 -0.000534625 -0.003704969 0.002102990 18 6 -0.000232416 0.001968676 0.001744011 19 6 0.003978176 0.000118290 -0.002323502 20 6 -0.000522580 -0.003053701 -0.000291712 21 6 0.000144057 0.002202644 -0.000716206 22 1 0.000055278 0.000261242 -0.001353540 23 1 0.000239889 0.001402410 -0.000749017 24 8 -0.003655649 -0.002412760 0.012452868 25 6 0.001994586 0.003630342 -0.007557642 26 1 -0.000533781 -0.002362701 0.001152456 27 1 -0.000589632 0.001280416 -0.002101090 28 1 0.000194056 0.001239731 -0.002619360 29 1 -0.000891329 -0.000855525 0.003552647 30 1 -0.000092910 -0.000614186 -0.001223252 31 1 -0.000062530 0.000443843 -0.000474225 32 1 0.000715031 -0.000355842 0.001090047 33 1 -0.000612836 -0.001205432 0.000486660 34 8 -0.003821069 0.002515180 0.000821229 35 1 -0.000997966 -0.002579755 0.001027407 36 8 0.005005749 0.001153474 0.000837594 37 1 0.000321707 -0.002461378 0.001398308 ------------------------------------------------------------------- Cartesian Forces: Max 0.250502604 RMS 0.032612939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.249652081 RMS 0.018267467 Search for a saddle point. Step number 2 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02819 -0.00661 -0.00342 0.00036 0.00140 Eigenvalues --- 0.00429 0.00484 0.00961 0.01289 0.01431 Eigenvalues --- 0.01561 0.01596 0.01675 0.01715 0.01906 Eigenvalues --- 0.02092 0.02137 0.02187 0.02254 0.02406 Eigenvalues --- 0.02594 0.02624 0.02719 0.02764 0.02894 Eigenvalues --- 0.03121 0.03189 0.03493 0.03550 0.04035 Eigenvalues --- 0.04216 0.04374 0.04955 0.06055 0.07223 Eigenvalues --- 0.07807 0.08344 0.08712 0.08805 0.09044 Eigenvalues --- 0.09942 0.10773 0.10790 0.10964 0.11431 Eigenvalues --- 0.11791 0.11829 0.12000 0.12211 0.12705 Eigenvalues --- 0.13653 0.14727 0.15742 0.17690 0.17969 Eigenvalues --- 0.18228 0.18615 0.18851 0.19073 0.19169 Eigenvalues --- 0.19586 0.20004 0.20609 0.21636 0.22225 Eigenvalues --- 0.23954 0.27011 0.27366 0.29267 0.29627 Eigenvalues --- 0.30350 0.31961 0.32660 0.33183 0.33196 Eigenvalues --- 0.33330 0.33775 0.34000 0.34516 0.34613 Eigenvalues --- 0.34734 0.34919 0.34967 0.35211 0.35311 Eigenvalues --- 0.35458 0.36030 0.37934 0.38711 0.39235 Eigenvalues --- 0.39666 0.39937 0.41297 0.43391 0.44029 Eigenvalues --- 0.44937 0.46442 0.46793 0.48002 0.49470 Eigenvalues --- 0.49515 0.52377 0.91361 1.04532 2.10805 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D12 D16 1 0.57174 -0.51836 -0.21063 0.20595 0.20502 D8 D49 D47 R37 D7 1 0.20381 -0.17984 0.17093 -0.16817 -0.15135 RFO step: Lambda0=1.163322546D-05 Lambda=-3.93426846D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14040271 RMS(Int)= 0.01727567 Iteration 2 RMS(Cart)= 0.05466954 RMS(Int)= 0.00195118 Iteration 3 RMS(Cart)= 0.00312862 RMS(Int)= 0.00011510 Iteration 4 RMS(Cart)= 0.00000967 RMS(Int)= 0.00011504 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85130 -0.00233 0.00000 -0.00337 -0.00337 2.84793 R2 2.87896 -0.00018 0.00000 -0.00739 -0.00739 2.87157 R3 2.06507 -0.00109 0.00000 -0.00065 -0.00065 2.06442 R4 2.06136 -0.00114 0.00000 -0.00435 -0.00435 2.05701 R5 2.64776 0.00027 0.00000 -0.00377 -0.00379 2.64397 R6 2.65155 -0.00013 0.00000 -0.00064 -0.00067 2.65088 R7 2.61636 -0.00579 0.00000 -0.00533 -0.00532 2.61104 R8 2.04660 -0.00110 0.00000 -0.00279 -0.00279 2.04380 R9 2.65694 0.00916 0.00000 -0.00576 -0.00572 2.65122 R10 2.04566 -0.00233 0.00000 -0.00374 -0.00374 2.04192 R11 2.65885 0.00895 0.00000 -0.00402 -0.00400 2.65485 R12 2.29567 0.24965 0.00000 0.14382 0.14382 2.43949 R13 2.61613 -0.00615 0.00000 -0.00823 -0.00824 2.60789 R14 2.04586 -0.00232 0.00000 -0.00363 -0.00363 2.04223 R15 2.04863 -0.00127 0.00000 -0.00067 -0.00067 2.04796 R16 2.39421 -0.00722 0.00000 -0.04543 -0.04543 2.34879 R17 2.39384 -0.00727 0.00000 -0.04591 -0.04591 2.34793 R18 2.79744 -0.00028 0.00000 -0.00608 -0.00608 2.79136 R19 2.02548 -0.00128 0.00000 -0.00399 -0.00395 2.02153 R20 3.74103 0.00482 0.00000 0.05855 0.05855 3.79957 R21 3.78424 0.00495 0.00000 0.05501 0.05503 3.83927 R22 2.64262 -0.00348 0.00000 -0.00755 -0.00758 2.63505 R23 2.65500 -0.00217 0.00000 -0.00228 -0.00231 2.65269 R24 2.64140 -0.00101 0.00000 -0.00190 -0.00189 2.63951 R25 2.04956 -0.00098 0.00000 -0.00261 -0.00261 2.04694 R26 2.63223 0.00130 0.00000 -0.00429 -0.00426 2.62797 R27 2.04682 -0.00303 0.00000 -0.00307 -0.00307 2.04375 R28 2.64373 -0.00121 0.00000 0.00008 0.00011 2.64384 R29 2.61515 -0.00168 0.00000 -0.02868 -0.02868 2.58647 R30 2.61770 -0.00236 0.00000 -0.00531 -0.00531 2.61240 R31 2.05149 -0.00108 0.00000 -0.00340 -0.00340 2.04809 R32 2.05015 -0.00107 0.00000 -0.00257 -0.00257 2.04757 R33 2.67437 0.00962 0.00000 0.02005 0.02005 2.69442 R34 2.05688 -0.00029 0.00000 -0.00197 -0.00197 2.05492 R35 2.06380 0.00070 0.00000 0.00154 0.00154 2.06534 R36 2.06358 0.00061 0.00000 0.00291 0.00291 2.06649 R37 4.05064 0.00102 0.00000 0.00328 0.00324 4.05387 R38 1.82829 -0.00233 0.00000 -0.00404 -0.00404 1.82426 R39 1.82755 -0.00220 0.00000 -0.00399 -0.00399 1.82356 A1 1.96930 -0.00022 0.00000 0.00481 0.00477 1.97406 A2 1.89482 -0.00040 0.00000 -0.00852 -0.00852 1.88630 A3 1.90121 0.00020 0.00000 0.00506 0.00501 1.90622 A4 1.90042 0.00044 0.00000 -0.00815 -0.00815 1.89227 A5 1.91993 -0.00021 0.00000 0.00478 0.00474 1.92467 A6 1.87572 0.00021 0.00000 0.00170 0.00172 1.87745 A7 2.10827 0.00029 0.00000 0.00655 0.00652 2.11479 A8 2.10589 -0.00073 0.00000 -0.00586 -0.00590 2.09999 A9 2.06902 0.00044 0.00000 -0.00069 -0.00064 2.06838 A10 2.11281 0.00096 0.00000 0.00210 0.00207 2.11488 A11 2.07310 0.00067 0.00000 0.01519 0.01500 2.08810 A12 2.09667 -0.00162 0.00000 -0.01629 -0.01648 2.08019 A13 2.09881 0.00160 0.00000 -0.00515 -0.00525 2.09357 A14 2.09559 0.00029 0.00000 0.01124 0.01091 2.10651 A15 2.08724 -0.00185 0.00000 -0.00393 -0.00426 2.08298 A16 2.07477 -0.00584 0.00000 0.00685 0.00701 2.08178 A17 2.10290 0.00322 0.00000 -0.00298 -0.00306 2.09984 A18 2.10551 0.00261 0.00000 -0.00386 -0.00394 2.10157 A19 2.10102 0.00155 0.00000 -0.00378 -0.00392 2.09711 A20 2.08567 -0.00188 0.00000 -0.00607 -0.00638 2.07929 A21 2.09491 0.00034 0.00000 0.01203 0.01173 2.10664 A22 2.10947 0.00129 0.00000 0.00087 0.00090 2.11037 A23 2.05783 0.00037 0.00000 -0.00631 -0.00637 2.05145 A24 2.11550 -0.00165 0.00000 0.00505 0.00499 2.12049 A25 2.09794 0.00319 0.00000 -0.01199 -0.01199 2.08596 A26 2.09925 0.00271 0.00000 -0.01407 -0.01407 2.08518 A27 2.08599 -0.00590 0.00000 0.02606 0.02606 2.11205 A28 2.13308 -0.00098 0.00000 -0.00547 -0.00551 2.12757 A29 2.08611 0.00012 0.00000 0.00009 0.00005 2.08615 A30 1.65358 -0.00006 0.00000 0.00569 0.00573 1.65931 A31 1.63663 -0.00047 0.00000 -0.00734 -0.00731 1.62932 A32 2.06367 0.00085 0.00000 0.00508 0.00510 2.06876 A33 1.61511 0.00127 0.00000 0.01573 0.01577 1.63088 A34 1.60824 0.00163 0.00000 0.01953 0.01955 1.62780 A35 1.46339 -0.00073 0.00000 -0.01059 -0.01061 1.45278 A36 2.13474 0.00008 0.00000 0.00046 0.00047 2.13521 A37 2.09702 0.00053 0.00000 -0.00011 -0.00009 2.09693 A38 2.05142 -0.00061 0.00000 -0.00036 -0.00040 2.05102 A39 2.11892 0.00159 0.00000 0.00439 0.00440 2.12332 A40 2.09257 0.00018 0.00000 0.00411 0.00410 2.09667 A41 2.07169 -0.00177 0.00000 -0.00850 -0.00850 2.06318 A42 2.09656 -0.00111 0.00000 -0.00664 -0.00659 2.08997 A43 2.08145 -0.00166 0.00000 0.00207 0.00200 2.08345 A44 2.10511 0.00277 0.00000 0.00441 0.00434 2.10945 A45 2.07888 -0.00120 0.00000 0.00540 0.00525 2.08413 A46 2.14353 0.01418 0.00000 0.01924 0.01891 2.16244 A47 2.06028 -0.01296 0.00000 -0.02586 -0.02611 2.03417 A48 2.10063 0.00075 0.00000 -0.00361 -0.00356 2.09707 A49 2.08824 -0.00159 0.00000 -0.00891 -0.00894 2.07930 A50 2.09431 0.00085 0.00000 0.01251 0.01248 2.10679 A51 2.11989 0.00059 0.00000 0.00069 0.00068 2.12057 A52 2.07516 0.00060 0.00000 0.00435 0.00435 2.07951 A53 2.08813 -0.00118 0.00000 -0.00505 -0.00505 2.08308 A54 1.98848 0.02937 0.00000 0.04045 0.04045 2.02893 A55 1.88563 -0.00606 0.00000 -0.02777 -0.02774 1.85789 A56 1.92297 0.00372 0.00000 0.00759 0.00753 1.93050 A57 1.92871 0.00450 0.00000 0.01774 0.01769 1.94641 A58 1.91968 -0.00098 0.00000 0.01059 0.01060 1.93028 A59 1.89912 -0.00055 0.00000 -0.00820 -0.00815 1.89097 A60 1.90752 -0.00072 0.00000 -0.00024 -0.00037 1.90716 A61 1.78219 0.00250 0.00000 0.01277 0.01277 1.79496 A62 1.77847 0.00176 0.00000 0.02231 0.02243 1.80091 A63 2.28497 0.00111 0.00000 0.02123 0.02110 2.30608 A64 3.29021 -0.00053 0.00000 -0.00165 -0.00159 3.28862 A65 2.95057 -0.00284 0.00000 -0.03944 -0.03944 2.91113 D1 1.80504 0.00038 0.00000 0.22672 0.22674 2.03178 D2 -1.33748 0.00009 0.00000 0.22143 0.22143 -1.11606 D3 -2.36997 0.00052 0.00000 0.21365 0.21368 -2.15629 D4 0.77070 0.00023 0.00000 0.20837 0.20836 0.97906 D5 -0.33239 0.00065 0.00000 0.21374 0.21374 -0.11865 D6 2.80827 0.00037 0.00000 0.20845 0.20842 3.01669 D7 -3.09572 -0.00003 0.00000 0.02793 0.02791 -3.06781 D8 0.01754 -0.00049 0.00000 0.01532 0.01533 0.03287 D9 1.51164 -0.00136 0.00000 0.00635 0.00634 1.51798 D10 -1.43893 0.00148 0.00000 0.04579 0.04578 -1.39314 D11 1.08248 0.00031 0.00000 0.04121 0.04119 1.12367 D12 -2.08744 -0.00015 0.00000 0.02861 0.02861 -2.05882 D13 -0.59334 -0.00102 0.00000 0.01963 0.01963 -0.57371 D14 2.73927 0.00183 0.00000 0.05907 0.05907 2.79834 D15 -0.96881 -0.00008 0.00000 0.04120 0.04120 -0.92761 D16 2.14445 -0.00054 0.00000 0.02860 0.02862 2.17307 D17 -2.64464 -0.00141 0.00000 0.01962 0.01963 -2.62500 D18 0.68798 0.00144 0.00000 0.05907 0.05908 0.74706 D19 3.11209 -0.00003 0.00000 0.00154 0.00147 3.11356 D20 -0.06692 0.00044 0.00000 0.03190 0.03215 -0.03478 D21 -0.02859 0.00025 0.00000 0.00672 0.00670 -0.02189 D22 3.07558 0.00072 0.00000 0.03708 0.03737 3.11295 D23 -3.13200 0.00009 0.00000 0.00184 0.00194 -3.13006 D24 0.03923 -0.00022 0.00000 0.01639 0.01643 0.05566 D25 0.00868 -0.00019 0.00000 -0.00332 -0.00324 0.00545 D26 -3.10327 -0.00049 0.00000 0.01123 0.01126 -3.09201 D27 0.02338 -0.00018 0.00000 -0.00447 -0.00452 0.01886 D28 3.10512 0.00035 0.00000 0.03726 0.03738 -3.14069 D29 -3.08029 -0.00070 0.00000 -0.03592 -0.03573 -3.11602 D30 0.00145 -0.00017 0.00000 0.00582 0.00617 0.00762 D31 0.00192 -0.00007 0.00000 -0.00127 -0.00121 0.00071 D32 3.13832 0.00008 0.00000 0.00032 0.00035 3.13868 D33 -3.08011 -0.00067 0.00000 -0.04333 -0.04307 -3.12318 D34 0.05630 -0.00051 0.00000 -0.04173 -0.04151 0.01479 D35 -0.02157 0.00016 0.00000 0.00472 0.00471 -0.01687 D36 -3.10278 -0.00027 0.00000 -0.03724 -0.03707 -3.13985 D37 3.12521 0.00000 0.00000 0.00312 0.00314 3.12835 D38 0.04400 -0.00042 0.00000 -0.03884 -0.03864 0.00536 D39 0.32060 -0.00067 0.00000 -0.19225 -0.19223 0.12837 D40 -2.82129 -0.00073 0.00000 -0.19203 -0.19201 -3.01330 D41 -2.82627 -0.00055 0.00000 -0.19059 -0.19061 -3.01688 D42 0.31503 -0.00060 0.00000 -0.19038 -0.19040 0.12463 D43 0.01627 -0.00000 0.00000 -0.00246 -0.00251 0.01375 D44 3.12723 0.00035 0.00000 -0.01769 -0.01778 3.10945 D45 3.09716 0.00035 0.00000 0.03909 0.03929 3.13645 D46 -0.07506 0.00070 0.00000 0.02385 0.02402 -0.05104 D47 -0.03153 -0.00018 0.00000 0.00022 0.00021 -0.03132 D48 3.11229 -0.00007 0.00000 0.00544 0.00544 3.11773 D49 3.13804 0.00029 0.00000 0.01274 0.01274 -3.13241 D50 -0.00133 0.00039 0.00000 0.01796 0.01797 0.01664 D51 1.66538 0.00045 0.00000 0.01639 0.01633 1.68171 D52 -1.47399 0.00055 0.00000 0.02160 0.02156 -1.45243 D53 -1.70392 -0.00055 0.00000 -0.00296 -0.00291 -1.70683 D54 1.43990 -0.00045 0.00000 0.00226 0.00232 1.44222 D55 1.21078 0.00039 0.00000 0.04415 0.04423 1.25500 D56 -0.92945 0.00123 0.00000 0.04707 0.04699 -0.88246 D57 -2.99134 0.00049 0.00000 0.04343 0.04343 -2.94791 D58 -1.25360 -0.00007 0.00000 0.01954 0.01960 -1.23400 D59 0.88421 -0.00093 0.00000 0.01539 0.01539 0.89959 D60 -3.13502 -0.00002 0.00000 0.01098 0.01095 -3.12407 D61 0.00981 -0.00007 0.00000 0.01158 0.01162 0.02143 D62 0.00440 -0.00011 0.00000 0.00590 0.00585 0.01025 D63 -3.13395 -0.00017 0.00000 0.00649 0.00652 -3.12743 D64 3.13227 -0.00003 0.00000 -0.00917 -0.00920 3.12307 D65 -0.00679 0.00004 0.00000 -0.00452 -0.00445 -0.01124 D66 -0.00720 0.00007 0.00000 -0.00420 -0.00422 -0.01142 D67 3.13692 0.00014 0.00000 0.00045 0.00053 3.13746 D68 0.00489 -0.00005 0.00000 0.00221 0.00228 0.00716 D69 -3.12469 -0.00021 0.00000 0.01727 0.01743 -3.10726 D70 -3.13991 0.00001 0.00000 0.00165 0.00164 -3.13827 D71 0.01370 -0.00016 0.00000 0.01671 0.01679 0.03050 D72 -0.01143 0.00025 0.00000 -0.01209 -0.01213 -0.02355 D73 -3.11830 0.00007 0.00000 0.03056 0.03107 -3.08722 D74 3.11799 0.00039 0.00000 -0.02737 -0.02753 3.09046 D75 0.01111 0.00021 0.00000 0.01528 0.01567 0.02679 D76 0.00870 -0.00028 0.00000 0.01382 0.01379 0.02249 D77 -3.13371 -0.00027 0.00000 0.00845 0.00837 -3.12534 D78 3.11723 0.00042 0.00000 -0.02592 -0.02544 3.09179 D79 -0.02518 0.00043 0.00000 -0.03129 -0.03085 -0.05603 D80 -0.26307 0.00135 0.00000 -0.36972 -0.36965 -0.63272 D81 2.91290 0.00096 0.00000 -0.32808 -0.32815 2.58475 D82 0.00071 0.00012 0.00000 -0.00564 -0.00553 -0.00482 D83 3.13975 0.00006 0.00000 -0.01030 -0.01028 3.12948 D84 -3.14006 0.00011 0.00000 -0.00024 -0.00002 -3.14008 D85 -0.00102 0.00005 0.00000 -0.00491 -0.00477 -0.00579 D86 -3.05728 0.00101 0.00000 0.21569 0.21566 -2.84162 D87 -0.95976 -0.00171 0.00000 0.21600 0.21590 -0.74386 D88 1.15003 0.00276 0.00000 0.23224 0.23238 1.38241 D89 0.25268 0.00047 0.00000 -0.02091 -0.02088 0.23180 Item Value Threshold Converged? Maximum Force 0.249652 0.000450 NO RMS Force 0.018267 0.000300 NO Maximum Displacement 0.668619 0.001800 NO RMS Displacement 0.170954 0.001200 NO Predicted change in Energy=-2.517168D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128122 0.009517 0.017423 2 6 0 0.078512 -0.005813 1.523591 3 6 0 1.221553 0.251207 2.288420 4 6 0 1.169107 0.269546 3.669006 5 6 0 -0.041152 0.005235 4.327581 6 6 0 -1.189099 -0.276848 3.568398 7 6 0 -1.126719 -0.273057 2.189778 8 1 0 -1.991250 -0.516323 1.583242 9 1 0 -2.120505 -0.478512 4.078037 10 7 0 -0.097305 0.017378 5.617225 11 8 0 0.889786 0.398085 6.269583 12 8 0 -1.137730 -0.351763 6.187300 13 1 0 2.056537 0.469723 4.252069 14 1 0 2.166126 0.433144 1.794053 15 6 0 -0.181526 -1.342526 -0.603210 16 6 0 -0.097318 -1.570286 -2.060237 17 6 0 0.234227 -0.554434 -2.956055 18 6 0 0.289632 -0.780728 -4.333255 19 6 0 0.000914 -2.044369 -4.837026 20 6 0 -0.314269 -3.081229 -3.952181 21 6 0 -0.363677 -2.842016 -2.591511 22 1 0 -0.620195 -3.651813 -1.918857 23 1 0 -0.523627 -4.067939 -4.348658 24 8 0 0.088375 -2.376214 -6.162006 25 6 0 -0.290487 -1.363966 -7.091951 26 1 0 -0.461250 -1.866216 -8.041191 27 1 0 -1.197908 -0.854665 -6.757741 28 1 0 0.506319 -0.627933 -7.230462 29 1 0 0.582003 0.025644 -4.991996 30 1 0 0.460734 0.439918 -2.590993 31 1 0 -0.432850 -2.167845 0.029278 32 1 0 -0.611439 0.730352 -0.338784 33 1 0 1.107836 0.357227 -0.305286 34 8 0 -2.173294 -1.069911 -0.638530 35 1 0 -2.287989 -0.416010 -1.339366 36 8 0 1.689226 -2.059452 -0.265683 37 1 0 2.231350 -1.562813 -0.890703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507062 0.000000 3 C 2.532080 1.399130 0.000000 4 C 3.805959 2.422401 1.381704 0.000000 5 C 4.313482 2.806564 2.411038 1.402964 0.000000 6 C 3.798222 2.421060 2.780005 2.422767 1.404889 7 C 2.524599 1.402786 2.408105 2.784484 2.413733 8 H 2.687012 2.132626 3.377645 3.867280 3.406802 9 H 4.667235 3.403574 3.860644 3.398300 2.149417 10 N 5.604343 4.097474 3.588176 2.337294 1.290923 11 O 6.310358 4.831744 3.997663 2.618691 2.189144 12 O 6.308746 4.832092 4.596853 3.471214 2.188261 13 H 4.675766 3.403426 2.144962 1.080539 2.149825 14 H 2.736665 2.150340 1.081534 2.129849 3.387321 15 C 1.519568 2.525411 3.587498 4.761808 5.113596 16 C 2.619786 3.914373 4.895721 6.149231 6.579487 17 C 3.028345 4.515801 5.397072 6.741244 7.310295 18 C 4.424814 5.911659 6.766088 8.118666 8.702715 19 C 5.272600 6.679759 7.584960 8.892214 9.391095 20 C 5.050364 6.292577 7.239404 8.456393 8.840549 21 C 3.896107 5.017334 5.991220 7.157187 7.488972 22 H 4.208860 5.062801 6.027171 7.057115 7.261355 23 H 6.009417 7.165664 8.108729 9.271573 9.596908 24 O 6.624095 8.042841 8.921722 10.238009 10.757300 25 C 7.252923 8.729737 9.637760 10.981665 11.504025 26 H 8.294999 9.758970 10.677836 12.014502 12.516602 27 H 6.957587 8.422010 9.429198 10.750984 11.178635 28 H 7.285686 8.786552 9.586113 10.956421 11.588312 29 H 5.029965 6.535087 7.311933 8.684304 9.340410 30 H 2.664529 4.156269 4.941976 6.302254 6.950360 31 H 2.248497 2.677470 3.700350 4.664200 4.832299 32 H 1.092445 2.118115 3.239080 4.409656 4.756678 33 H 1.088523 2.129811 2.598361 3.975731 4.786181 34 O 2.625253 3.298136 4.673048 5.614326 5.510375 35 H 2.803488 3.736992 5.091453 6.124156 6.110647 36 O 2.607265 3.164385 3.475817 4.601797 5.324961 37 H 2.778575 3.589954 3.796996 5.027608 5.903687 6 7 8 9 10 6 C 0.000000 7 C 1.380036 0.000000 8 H 2.154446 1.083733 0.000000 9 H 1.080703 2.143676 2.498427 0.000000 10 N 2.340144 3.590465 4.488305 2.590047 0.000000 11 O 3.474723 4.600168 5.576586 3.825330 1.242924 12 O 2.620477 3.998312 4.685395 2.330429 1.242471 13 H 3.399841 3.864956 4.947676 4.286854 2.589846 14 H 3.861336 3.390892 4.269626 4.941953 4.462356 15 C 4.421898 3.136548 2.956059 5.140061 6.367908 16 C 5.877627 4.561260 4.239429 6.554668 7.839905 17 C 6.683666 5.330191 5.055632 7.418152 8.598721 18 C 8.054605 6.694306 6.346438 8.754995 9.989933 19 C 8.671298 7.333831 6.893728 9.296810 10.656070 20 C 8.073969 6.802173 6.327077 8.632556 10.060913 21 C 6.723532 5.481104 5.048406 7.290780 8.696576 22 H 6.467148 5.343542 4.896508 6.948634 8.398150 23 H 8.803124 7.583929 7.067908 9.297483 10.779165 24 O 10.035937 8.697817 8.232430 10.646075 12.021400 25 C 10.753249 9.382956 8.880882 11.353485 12.785484 26 H 11.740460 10.375631 9.838334 12.310749 13.792488 27 H 10.342296 8.966684 8.385455 10.881487 12.454379 28 H 10.936776 9.567323 9.161424 11.610542 12.878038 29 H 8.746922 7.388290 7.081604 9.477511 10.630950 30 H 6.416681 5.087643 4.934659 7.209873 8.238009 31 H 4.083277 2.956253 2.751534 4.700476 6.009405 32 H 4.076053 2.768748 2.674371 4.821508 6.020524 33 H 4.547899 3.408201 3.732822 5.507646 6.053429 34 O 4.392702 3.119234 2.296926 4.753793 6.680299 35 H 5.031209 3.718042 2.939346 5.420352 7.306236 36 O 5.114940 4.141261 4.398372 5.990102 6.489494 37 H 5.765132 4.735975 5.004587 6.693484 7.090329 11 12 13 14 15 11 O 0.000000 12 O 2.163300 0.000000 13 H 2.331695 3.824042 0.000000 14 H 4.654099 5.552671 2.460729 0.000000 15 C 7.170267 6.928705 5.645078 3.796228 0.000000 16 C 8.615960 8.401733 6.974664 4.898211 1.477124 17 C 9.297820 9.247933 7.505115 5.222171 2.515913 18 C 10.685035 10.625604 8.854003 6.522164 3.801426 19 C 11.406685 11.211476 9.651834 7.402529 4.295471 20 C 10.864614 10.532670 9.248766 7.177909 3.775753 21 C 9.517795 9.157949 7.978699 6.029905 2.496997 22 H 9.259173 8.767437 7.888744 6.183540 2.693727 23 H 11.605609 11.188989 10.060821 8.076350 4.644706 24 O 12.762578 12.574064 10.973877 8.689558 5.660527 25 C 13.528802 13.344695 11.728500 9.392850 6.489691 26 H 14.551654 14.324844 12.764016 10.436580 7.461639 27 H 13.252887 12.954945 11.556873 9.279459 6.256939 28 H 13.544408 13.520928 11.638579 9.237030 6.701063 29 H 11.271939 11.317092 9.371456 6.980399 4.660076 30 H 8.871057 8.957694 7.026732 4.705002 2.746067 31 H 6.875666 6.458811 5.566487 4.078512 1.069746 32 H 6.784880 6.636092 5.316196 3.514569 2.133440 33 H 6.578611 6.906439 4.656412 2.352226 2.154152 34 O 7.698020 6.941187 6.646796 5.196845 2.010648 35 H 8.285959 7.614323 7.136075 5.511671 2.416101 36 O 7.027681 7.249060 5.190541 3.268483 2.031656 37 H 7.544177 7.931927 5.532618 3.346045 2.439908 16 17 18 19 20 16 C 0.000000 17 C 1.394406 0.000000 18 C 2.437159 1.396768 0.000000 19 C 2.818681 2.410891 1.390659 0.000000 20 C 2.430939 2.770886 2.408779 1.399060 0.000000 21 C 1.403744 2.392366 2.776580 2.410706 1.382420 22 H 2.150847 3.376326 3.860082 3.389006 2.133908 23 H 3.414217 3.854660 3.386353 2.146738 1.083800 24 O 4.184317 3.690295 2.435243 1.368701 2.354251 25 C 5.039646 4.246917 2.878734 2.373299 3.578787 26 H 5.999319 5.297459 3.935848 3.242222 4.268239 27 H 4.877494 4.073569 2.845413 2.557678 3.689116 28 H 5.289956 4.283689 2.909314 2.826705 4.176021 29 H 3.406417 2.145343 1.081506 2.155606 3.396642 30 H 2.152683 1.083195 2.134181 3.380501 3.853821 31 H 2.199030 3.458367 4.634412 4.887158 4.086605 32 H 2.919017 3.035775 4.364756 5.320549 5.260522 33 H 2.871856 2.936136 4.264849 5.246867 5.210105 34 O 2.565405 3.381241 4.449789 4.827434 4.299029 35 H 2.578963 2.999069 3.967433 4.486007 4.222057 36 O 2.579041 3.408843 4.487666 4.873172 4.318366 37 H 2.605871 3.044833 4.029031 4.558532 4.261268 21 22 23 24 25 21 C 0.000000 22 H 1.083529 0.000000 23 H 2.148496 2.467066 0.000000 24 O 3.629016 4.487041 2.554352 0.000000 25 C 4.737505 5.666026 3.858949 1.425826 0.000000 26 H 5.537212 6.379388 4.299567 2.023245 1.087415 27 H 4.690733 5.618949 4.072281 2.079552 1.092931 28 H 5.213341 6.214985 4.604262 2.091115 1.093540 29 H 3.857475 4.940967 4.288791 2.716894 2.664970 30 H 3.383895 4.285142 4.937523 4.563045 4.906827 31 H 2.706996 2.456113 4.773355 6.216678 7.167872 32 H 4.230600 4.658334 6.253831 6.637048 7.077743 33 H 4.198491 4.654256 6.212296 6.543101 7.139792 34 O 3.198313 3.273771 5.047239 6.109857 6.728898 35 H 3.340113 3.686159 5.050287 5.722531 6.162863 36 O 3.199421 3.256075 5.059785 6.117981 7.141492 37 H 3.356080 3.681349 5.081634 5.748095 6.697364 26 27 28 29 30 26 H 0.000000 27 H 1.792525 0.000000 28 H 1.768281 1.783049 0.000000 29 H 3.736991 2.657232 2.333157 0.000000 30 H 5.989405 4.667850 4.760993 2.439497 0.000000 31 H 8.076154 6.955097 7.480454 5.572658 3.803254 32 H 8.129686 6.637713 7.112633 4.855234 2.511246 33 H 8.200607 6.958398 7.020714 4.727758 2.376980 34 O 7.639672 6.200197 7.129462 5.267311 3.609681 35 H 7.096093 5.544320 6.523656 4.666221 3.139214 36 O 8.069722 7.206516 7.208097 5.283144 3.628101 37 H 7.646675 6.832527 6.636436 4.697249 3.168122 31 32 33 34 35 31 H 0.000000 32 H 2.926928 0.000000 33 H 2.976850 1.759616 0.000000 34 O 2.163463 2.402121 3.593548 0.000000 35 H 2.895454 2.264096 3.633021 0.965356 0.000000 36 O 2.145218 3.616823 2.485945 4.004656 4.435306 37 H 2.882775 3.693869 2.300336 4.439305 4.684109 36 37 36 O 0.000000 37 H 0.964986 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.251375 -0.405760 -0.810745 2 6 0 1.727854 -0.274197 -0.538834 3 6 0 2.534950 -1.403243 -0.361589 4 6 0 3.894321 -1.283789 -0.144915 5 6 0 4.483777 -0.012471 -0.077109 6 6 0 3.677518 1.127733 -0.230713 7 6 0 2.324275 0.993371 -0.465620 8 1 0 1.677146 1.857738 -0.558191 9 1 0 4.134241 2.105853 -0.179691 10 7 0 5.752624 0.107266 0.128253 11 8 0 6.471249 -0.906853 0.128771 12 8 0 6.236728 1.234970 0.322318 13 1 0 4.510505 -2.161076 -0.009830 14 1 0 2.089640 -2.388498 -0.387819 15 6 0 -0.612740 0.190671 0.287738 16 6 0 -2.086070 0.087438 0.264609 17 6 0 -2.774321 -0.528613 -0.779978 18 6 0 -4.169150 -0.600083 -0.797388 19 6 0 -4.901819 -0.039269 0.243101 20 6 0 -4.228156 0.565473 1.309794 21 6 0 -2.847116 0.627111 1.313445 22 1 0 -2.339144 1.108475 2.140663 23 1 0 -4.803204 0.987639 2.125710 24 8 0 -6.264825 -0.113297 0.343488 25 6 0 -6.992097 -0.042310 -0.880855 26 1 0 -8.019522 0.195155 -0.615374 27 1 0 -6.574887 0.730055 -1.531920 28 1 0 -6.985418 -1.000627 -1.407556 29 1 0 -4.663849 -1.114595 -1.609918 30 1 0 -2.228594 -0.970912 -1.604516 31 1 0 -0.147089 0.668660 1.123832 32 1 0 0.030923 0.115931 -1.744916 33 1 0 0.005874 -1.456346 -0.955252 34 8 0 -0.610087 2.051227 -0.474515 35 1 0 -1.177355 1.965844 -1.250935 36 8 0 -0.402232 -1.428422 1.496806 37 1 0 -0.919905 -2.107542 1.047352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2065465 0.0988260 0.0967749 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1575.0043677021 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.06D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 9.02D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999011 0.044440 -0.000684 -0.001571 Ang= 5.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23654592. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1755. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 2057 1872. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 123. Iteration 1 A^-1*A deviation from orthogonality is 7.63D-15 for 1661 1619. Error on total polarization charges = 0.02470 SCF Done: E(RB3LYP) = -1012.35088230 A.U. after 17 cycles NFock= 17 Conv=0.79D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000943599 -0.000285153 0.001097678 2 6 0.000084777 -0.000878555 -0.001052400 3 6 -0.000152305 0.001511366 0.001299674 4 6 0.003037177 0.000471704 -0.003889189 5 6 0.005582598 -0.000927110 -0.127798882 6 6 -0.003281578 -0.000239798 -0.003986442 7 6 0.000929111 -0.002548035 0.000373532 8 1 -0.000754344 0.001694177 0.000810188 9 1 0.000707605 -0.000118854 -0.000656896 10 7 -0.005097599 0.001136330 0.121278295 11 8 0.004810709 0.001834170 0.007425936 12 8 -0.005708424 -0.001744737 0.007222513 13 1 -0.000638906 -0.000207083 -0.000689029 14 1 0.000319879 0.000526901 -0.000448419 15 6 0.000577208 0.001261773 -0.002524884 16 6 -0.000144117 -0.000377802 0.000112391 17 6 -0.000351237 0.000661408 -0.000840599 18 6 -0.000559251 0.000344978 0.001328019 19 6 0.005457288 -0.003198368 0.004303537 20 6 -0.000645970 0.000623731 0.000484681 21 6 0.000065438 0.000436739 0.001237219 22 1 0.000032949 -0.000049322 0.000024244 23 1 0.000053787 0.000318423 -0.000306351 24 8 -0.004534456 -0.000804764 -0.001309480 25 6 0.003338154 0.003047811 -0.002991132 26 1 -0.001315806 -0.000354048 -0.000342166 27 1 -0.000296002 -0.000652591 -0.001421120 28 1 -0.000082999 0.000314983 0.000571341 29 1 -0.000989552 0.000436176 -0.000518701 30 1 -0.000006030 0.000040872 -0.000171402 31 1 -0.000800676 -0.000423255 -0.000223427 32 1 0.000421904 0.000553537 0.000229749 33 1 0.000454210 -0.000645159 -0.000045751 34 8 -0.001302465 0.000601607 0.001274876 35 1 -0.000696219 -0.000834441 -0.000623566 36 8 0.001928352 -0.000729413 0.001130626 37 1 0.000500388 -0.000798199 -0.000364667 ------------------------------------------------------------------- Cartesian Forces: Max 0.127798882 RMS 0.016842971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.136063460 RMS 0.009897650 Search for a saddle point. Step number 3 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02818 -0.00465 0.00036 0.00139 0.00429 Eigenvalues --- 0.00484 0.00888 0.00961 0.01291 0.01441 Eigenvalues --- 0.01561 0.01596 0.01675 0.01715 0.01906 Eigenvalues --- 0.02092 0.02136 0.02197 0.02254 0.02406 Eigenvalues --- 0.02593 0.02636 0.02719 0.02765 0.02991 Eigenvalues --- 0.03121 0.03194 0.03493 0.03546 0.04034 Eigenvalues --- 0.04222 0.04378 0.04960 0.06053 0.07223 Eigenvalues --- 0.07806 0.08347 0.08702 0.08804 0.09044 Eigenvalues --- 0.09938 0.10774 0.10801 0.10978 0.11437 Eigenvalues --- 0.11789 0.11828 0.12000 0.12218 0.12702 Eigenvalues --- 0.13648 0.14727 0.15740 0.17682 0.17966 Eigenvalues --- 0.18224 0.18606 0.18851 0.19071 0.19168 Eigenvalues --- 0.19577 0.20006 0.20608 0.21636 0.22227 Eigenvalues --- 0.23936 0.27045 0.27365 0.29267 0.29629 Eigenvalues --- 0.30349 0.31962 0.32660 0.33181 0.33196 Eigenvalues --- 0.33330 0.33775 0.34000 0.34516 0.34601 Eigenvalues --- 0.34731 0.34915 0.34967 0.35211 0.35311 Eigenvalues --- 0.35458 0.36030 0.37921 0.38710 0.39233 Eigenvalues --- 0.39658 0.39937 0.41282 0.43387 0.44029 Eigenvalues --- 0.44902 0.46443 0.46803 0.48003 0.49470 Eigenvalues --- 0.49515 0.52397 0.91362 1.04419 2.07513 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D12 D16 1 -0.57160 0.51871 0.21116 -0.20535 -0.20445 D8 D49 D47 R37 D7 1 -0.20338 0.18031 -0.17104 0.16783 0.15138 RFO step: Lambda0=2.288415768D-06 Lambda=-1.57110410D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17400652 RMS(Int)= 0.03534531 Iteration 2 RMS(Cart)= 0.12022529 RMS(Int)= 0.00480076 Iteration 3 RMS(Cart)= 0.00746817 RMS(Int)= 0.00007091 Iteration 4 RMS(Cart)= 0.00003360 RMS(Int)= 0.00006906 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84793 -0.00012 0.00000 -0.00059 -0.00059 2.84734 R2 2.87157 0.00057 0.00000 -0.00854 -0.00854 2.86303 R3 2.06442 0.00001 0.00000 0.00419 0.00419 2.06861 R4 2.05701 0.00021 0.00000 -0.00085 -0.00085 2.05616 R5 2.64397 0.00033 0.00000 -0.00184 -0.00183 2.64215 R6 2.65088 0.00043 0.00000 0.00183 0.00183 2.65271 R7 2.61104 -0.00054 0.00000 0.00241 0.00242 2.61346 R8 2.04380 0.00057 0.00000 0.00228 0.00228 2.04608 R9 2.65122 0.00437 0.00000 -0.00559 -0.00559 2.64563 R10 2.04192 -0.00094 0.00000 -0.00185 -0.00185 2.04007 R11 2.65485 0.00430 0.00000 -0.00321 -0.00322 2.65164 R12 2.43949 0.13606 0.00000 0.11157 0.11157 2.55107 R13 2.60789 -0.00054 0.00000 0.00194 0.00193 2.60982 R14 2.04223 -0.00090 0.00000 -0.00163 -0.00163 2.04060 R15 2.04796 -0.00023 0.00000 0.00329 0.00329 2.05125 R16 2.34879 0.00828 0.00000 0.00079 0.00079 2.34958 R17 2.34793 0.00861 0.00000 0.00167 0.00167 2.34960 R18 2.79136 -0.00028 0.00000 -0.00568 -0.00568 2.78568 R19 2.02153 0.00004 0.00000 -0.00026 -0.00021 2.02132 R20 3.79957 0.00194 0.00000 0.01655 0.01655 3.81612 R21 3.83927 0.00245 0.00000 0.06792 0.06797 3.90724 R22 2.63505 0.00075 0.00000 0.00498 0.00496 2.64001 R23 2.65269 -0.00068 0.00000 -0.00389 -0.00392 2.64877 R24 2.63951 -0.00054 0.00000 -0.00509 -0.00508 2.63443 R25 2.04694 -0.00002 0.00000 -0.00047 -0.00047 2.04647 R26 2.62797 0.00046 0.00000 0.00194 0.00197 2.62994 R27 2.04375 0.00037 0.00000 0.00232 0.00232 2.04607 R28 2.64384 0.00014 0.00000 -0.00339 -0.00337 2.64047 R29 2.58647 0.00476 0.00000 0.01490 0.01490 2.60137 R30 2.61240 0.00074 0.00000 0.00416 0.00415 2.61654 R31 2.04809 -0.00019 0.00000 -0.00078 -0.00078 2.04731 R32 2.04757 0.00004 0.00000 -0.00019 -0.00019 2.04738 R33 2.69442 0.00395 0.00000 0.01306 0.01306 2.70748 R34 2.05492 0.00067 0.00000 0.00267 0.00267 2.05758 R35 2.06534 -0.00049 0.00000 -0.00257 -0.00257 2.06277 R36 2.06649 0.00008 0.00000 0.00078 0.00078 2.06727 R37 4.05387 0.00060 0.00000 0.00845 0.00839 4.06226 R38 1.82426 -0.00004 0.00000 0.00070 0.00070 1.82496 R39 1.82356 0.00011 0.00000 0.00034 0.00034 1.82390 A1 1.97406 0.00179 0.00000 0.01544 0.01533 1.98939 A2 1.88630 -0.00069 0.00000 -0.01009 -0.01001 1.87629 A3 1.90622 -0.00057 0.00000 0.00160 0.00132 1.90754 A4 1.89227 -0.00012 0.00000 -0.01815 -0.01806 1.87422 A5 1.92467 -0.00075 0.00000 0.01195 0.01181 1.93648 A6 1.87745 0.00028 0.00000 -0.00221 -0.00215 1.87530 A7 2.11479 -0.00083 0.00000 -0.00262 -0.00266 2.11214 A8 2.09999 0.00098 0.00000 0.00194 0.00190 2.10189 A9 2.06838 -0.00015 0.00000 0.00060 0.00059 2.06897 A10 2.11488 0.00057 0.00000 0.00270 0.00263 2.11751 A11 2.08810 -0.00049 0.00000 0.01042 0.01030 2.09840 A12 2.08019 -0.00008 0.00000 -0.01296 -0.01307 2.06711 A13 2.09357 0.00104 0.00000 -0.00714 -0.00712 2.08644 A14 2.10651 -0.00075 0.00000 0.00235 0.00234 2.10885 A15 2.08298 -0.00029 0.00000 0.00479 0.00477 2.08775 A16 2.08178 -0.00305 0.00000 0.00951 0.00951 2.09129 A17 2.09984 0.00156 0.00000 -0.00570 -0.00570 2.09413 A18 2.10157 0.00150 0.00000 -0.00380 -0.00380 2.09776 A19 2.09711 0.00089 0.00000 -0.00405 -0.00407 2.09304 A20 2.07929 -0.00017 0.00000 0.00209 0.00210 2.08139 A21 2.10664 -0.00071 0.00000 0.00196 0.00197 2.10861 A22 2.11037 0.00071 0.00000 -0.00158 -0.00160 2.10878 A23 2.05145 0.00057 0.00000 -0.00646 -0.00648 2.04497 A24 2.12049 -0.00124 0.00000 0.00848 0.00846 2.12895 A25 2.08596 0.00278 0.00000 -0.00550 -0.00550 2.08046 A26 2.08518 0.00294 0.00000 -0.00536 -0.00536 2.07982 A27 2.11205 -0.00572 0.00000 0.01086 0.01086 2.12291 A28 2.12757 -0.00032 0.00000 -0.00183 -0.00197 2.12560 A29 2.08615 0.00008 0.00000 0.00082 0.00073 2.08688 A30 1.65931 0.00010 0.00000 0.01047 0.01046 1.66977 A31 1.62932 0.00067 0.00000 -0.00281 -0.00281 1.62651 A32 2.06876 0.00023 0.00000 0.00005 -0.00004 2.06873 A33 1.63088 0.00048 0.00000 0.01810 0.01810 1.64898 A34 1.62780 0.00012 0.00000 0.00559 0.00559 1.63339 A35 1.45278 -0.00053 0.00000 -0.00531 -0.00532 1.44747 A36 2.13521 0.00007 0.00000 -0.00010 -0.00008 2.13513 A37 2.09693 -0.00016 0.00000 -0.00254 -0.00252 2.09441 A38 2.05102 0.00009 0.00000 0.00258 0.00251 2.05353 A39 2.12332 -0.00000 0.00000 -0.00294 -0.00295 2.12037 A40 2.09667 0.00018 0.00000 0.00182 0.00182 2.09849 A41 2.06318 -0.00018 0.00000 0.00111 0.00111 2.06429 A42 2.08997 0.00036 0.00000 0.00171 0.00168 2.09164 A43 2.08345 0.00007 0.00000 0.00588 0.00578 2.08923 A44 2.10945 -0.00042 0.00000 -0.00705 -0.00715 2.10230 A45 2.08413 -0.00063 0.00000 0.00124 0.00105 2.08517 A46 2.16244 -0.00058 0.00000 -0.01267 -0.01293 2.14950 A47 2.03417 0.00128 0.00000 0.01405 0.01381 2.04798 A48 2.09707 0.00046 0.00000 -0.00096 -0.00098 2.09610 A49 2.07930 -0.00064 0.00000 -0.00250 -0.00251 2.07679 A50 2.10679 0.00018 0.00000 0.00351 0.00350 2.11030 A51 2.12057 -0.00027 0.00000 -0.00106 -0.00112 2.11946 A52 2.07951 0.00014 0.00000 0.00153 0.00155 2.08106 A53 2.08308 0.00013 0.00000 -0.00050 -0.00048 2.08260 A54 2.02893 0.00631 0.00000 0.01673 0.01673 2.04566 A55 1.85789 -0.00013 0.00000 -0.00408 -0.00408 1.85380 A56 1.93050 0.00083 0.00000 0.00712 0.00711 1.93761 A57 1.94641 0.00004 0.00000 -0.00396 -0.00396 1.94245 A58 1.93028 -0.00162 0.00000 -0.02559 -0.02560 1.90468 A59 1.89097 0.00082 0.00000 0.02316 0.02316 1.91413 A60 1.90716 0.00002 0.00000 0.00299 0.00299 1.91015 A61 1.79496 0.00112 0.00000 0.00814 0.00814 1.80310 A62 1.80091 0.00067 0.00000 0.02047 0.02058 1.82148 A63 2.30608 0.00049 0.00000 0.01807 0.01797 2.32404 A64 3.28862 0.00077 0.00000 0.00766 0.00766 3.29628 A65 2.91113 -0.00111 0.00000 -0.03253 -0.03251 2.87862 D1 2.03178 0.00047 0.00000 0.40721 0.40723 2.43901 D2 -1.11606 0.00005 0.00000 0.39261 0.39262 -0.72344 D3 -2.15629 0.00097 0.00000 0.38722 0.38721 -1.76908 D4 0.97906 0.00055 0.00000 0.37262 0.37260 1.35166 D5 -0.11865 0.00061 0.00000 0.37986 0.37985 0.26120 D6 3.01669 0.00019 0.00000 0.36525 0.36525 -2.90124 D7 -3.06781 0.00012 0.00000 0.05771 0.05765 -3.01017 D8 0.03287 0.00008 0.00000 0.03000 0.02995 0.06283 D9 1.51798 -0.00046 0.00000 0.02980 0.02974 1.54772 D10 -1.39314 0.00065 0.00000 0.06233 0.06225 -1.33089 D11 1.12367 -0.00006 0.00000 0.07307 0.07306 1.19674 D12 -2.05882 -0.00010 0.00000 0.04536 0.04537 -2.01345 D13 -0.57371 -0.00064 0.00000 0.04516 0.04516 -0.52856 D14 2.79834 0.00047 0.00000 0.07768 0.07767 2.87601 D15 -0.92761 0.00009 0.00000 0.07966 0.07973 -0.84789 D16 2.17307 0.00006 0.00000 0.05195 0.05203 2.22511 D17 -2.62500 -0.00049 0.00000 0.05175 0.05182 -2.57318 D18 0.74706 0.00062 0.00000 0.08428 0.08433 0.83139 D19 3.11356 -0.00007 0.00000 -0.00642 -0.00643 3.10713 D20 -0.03478 -0.00002 0.00000 0.01976 0.01990 -0.01487 D21 -0.02189 0.00034 0.00000 0.00792 0.00790 -0.01399 D22 3.11295 0.00039 0.00000 0.03410 0.03424 -3.13600 D23 -3.13006 0.00026 0.00000 -0.00045 -0.00040 -3.13046 D24 0.05566 -0.00058 0.00000 -0.01176 -0.01168 0.04399 D25 0.00545 -0.00015 0.00000 -0.01468 -0.01466 -0.00921 D26 -3.09201 -0.00099 0.00000 -0.02599 -0.02594 -3.11795 D27 0.01886 -0.00027 0.00000 0.00424 0.00421 0.02307 D28 -3.14069 -0.00011 0.00000 0.00381 0.00375 -3.13693 D29 -3.11602 -0.00032 0.00000 -0.02191 -0.02175 -3.13777 D30 0.00762 -0.00016 0.00000 -0.02234 -0.02221 -0.01459 D31 0.00071 0.00000 0.00000 -0.00988 -0.00987 -0.00916 D32 3.13868 0.00011 0.00000 -0.00769 -0.00768 3.13099 D33 -3.12318 -0.00015 0.00000 -0.00943 -0.00939 -3.13257 D34 0.01479 -0.00004 0.00000 -0.00724 -0.00720 0.00759 D35 -0.01687 0.00019 0.00000 0.00330 0.00331 -0.01356 D36 -3.13985 0.00019 0.00000 0.00308 0.00310 -3.13676 D37 3.12835 0.00008 0.00000 0.00112 0.00112 3.12948 D38 0.00536 0.00008 0.00000 0.00089 0.00091 0.00628 D39 0.12837 -0.00017 0.00000 0.00068 0.00069 0.12906 D40 -3.01330 -0.00022 0.00000 0.00078 0.00079 -3.01251 D41 -3.01688 -0.00007 0.00000 0.00292 0.00291 -3.01398 D42 0.12463 -0.00012 0.00000 0.00302 0.00301 0.12764 D43 0.01375 -0.00010 0.00000 0.00906 0.00906 0.02281 D44 3.10945 0.00082 0.00000 0.02042 0.02049 3.12994 D45 3.13645 -0.00009 0.00000 0.00929 0.00927 -3.13747 D46 -0.05104 0.00083 0.00000 0.02065 0.02071 -0.03033 D47 -0.03132 0.00004 0.00000 0.00299 0.00299 -0.02833 D48 3.11773 0.00008 0.00000 0.01233 0.01233 3.13006 D49 -3.13241 0.00008 0.00000 0.03042 0.03039 -3.10201 D50 0.01664 0.00011 0.00000 0.03976 0.03973 0.05637 D51 1.68171 0.00041 0.00000 0.02668 0.02668 1.70839 D52 -1.45243 0.00045 0.00000 0.03602 0.03602 -1.41641 D53 -1.70683 -0.00080 0.00000 0.00301 0.00304 -1.70380 D54 1.44222 -0.00076 0.00000 0.01235 0.01237 1.45459 D55 1.25500 0.00055 0.00000 0.08846 0.08857 1.34357 D56 -0.88246 0.00079 0.00000 0.08637 0.08626 -0.79620 D57 -2.94791 0.00061 0.00000 0.08819 0.08819 -2.85972 D58 -1.23400 -0.00028 0.00000 0.01287 0.01295 -1.22106 D59 0.89959 -0.00051 0.00000 0.01132 0.01126 0.91085 D60 -3.12407 -0.00030 0.00000 -0.00840 -0.00842 -3.13249 D61 0.02143 -0.00028 0.00000 -0.00435 -0.00433 0.01710 D62 0.01025 -0.00033 0.00000 -0.01752 -0.01757 -0.00732 D63 -3.12743 -0.00031 0.00000 -0.01347 -0.01348 -3.14091 D64 3.12307 0.00012 0.00000 -0.00192 -0.00195 3.12112 D65 -0.01124 0.00014 0.00000 0.00310 0.00312 -0.00812 D66 -0.01142 0.00016 0.00000 0.00699 0.00697 -0.00445 D67 3.13746 0.00017 0.00000 0.01200 0.01204 -3.13369 D68 0.00716 0.00001 0.00000 0.00515 0.00520 0.01237 D69 -3.10726 -0.00051 0.00000 -0.01753 -0.01750 -3.12476 D70 -3.13827 -0.00001 0.00000 0.00117 0.00120 -3.13707 D71 0.03050 -0.00053 0.00000 -0.02150 -0.02151 0.00898 D72 -0.02355 0.00050 0.00000 0.01800 0.01799 -0.00556 D73 -3.08722 -0.00065 0.00000 -0.02421 -0.02391 -3.11114 D74 3.09046 0.00105 0.00000 0.04123 0.04108 3.13154 D75 0.02679 -0.00011 0.00000 -0.00098 -0.00083 0.02596 D76 0.02249 -0.00068 0.00000 -0.02839 -0.02844 -0.00596 D77 -3.12534 -0.00044 0.00000 -0.02065 -0.02074 3.13711 D78 3.09179 0.00031 0.00000 0.00963 0.00991 3.10169 D79 -0.05603 0.00056 0.00000 0.01738 0.01761 -0.03843 D80 -0.63272 0.00315 0.00000 0.17563 0.17562 -0.45710 D81 2.58475 0.00210 0.00000 0.13502 0.13504 2.71979 D82 -0.00482 0.00034 0.00000 0.01585 0.01592 0.01110 D83 3.12948 0.00033 0.00000 0.01083 0.01085 3.14033 D84 -3.14008 0.00010 0.00000 0.00800 0.00809 -3.13199 D85 -0.00579 0.00008 0.00000 0.00298 0.00303 -0.00276 D86 -2.84162 0.00039 0.00000 -0.04389 -0.04390 -2.88551 D87 -0.74386 -0.00118 0.00000 -0.07324 -0.07323 -0.81709 D88 1.38241 -0.00055 0.00000 -0.06718 -0.06718 1.31523 D89 0.23180 0.00044 0.00000 -0.01198 -0.01198 0.21982 Item Value Threshold Converged? Maximum Force 0.136063 0.000450 NO RMS Force 0.009898 0.000300 NO Maximum Displacement 1.187639 0.001800 NO RMS Displacement 0.276552 0.001200 NO Predicted change in Energy=-1.443185D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119466 -0.019742 0.009932 2 6 0 0.107738 -0.023647 1.516631 3 6 0 1.132501 0.586083 2.246667 4 6 0 1.107665 0.621475 3.628976 5 6 0 0.051121 0.012088 4.316273 6 6 0 -0.976813 -0.618231 3.598651 7 6 0 -0.951259 -0.621445 2.217834 8 1 0 -1.723073 -1.107909 1.629691 9 1 0 -1.789617 -1.081450 4.137941 10 7 0 0.024331 0.030651 5.665846 11 8 0 0.866472 0.708510 6.280019 12 8 0 -0.842168 -0.630794 6.263839 13 1 0 1.901106 1.098194 4.184529 14 1 0 1.959848 1.059938 1.733556 15 6 0 -0.327590 -1.326547 -0.612789 16 6 0 -0.227868 -1.569745 -2.063282 17 6 0 0.251042 -0.603786 -2.951687 18 6 0 0.327824 -0.848931 -4.321894 19 6 0 -0.092412 -2.074174 -4.830833 20 6 0 -0.581715 -3.049652 -3.958247 21 6 0 -0.639842 -2.798214 -2.597895 22 1 0 -1.022564 -3.563062 -1.932803 23 1 0 -0.910668 -3.999109 -4.363282 24 8 0 -0.014666 -2.401586 -6.165651 25 6 0 -0.038107 -1.322072 -7.107373 26 1 0 -0.234442 -1.771025 -8.079708 27 1 0 -0.835613 -0.614772 -6.872343 28 1 0 0.920337 -0.795274 -7.131763 29 1 0 0.718353 -0.085145 -4.982527 30 1 0 0.580948 0.359796 -2.583658 31 1 0 -0.668352 -2.121696 0.016290 32 1 0 -0.577225 0.756305 -0.322726 33 1 0 1.110753 0.259523 -0.341157 34 8 0 -2.291831 -0.860751 -0.665628 35 1 0 -2.357753 -0.260353 -1.419157 36 8 0 1.465251 -2.270110 -0.199894 37 1 0 2.099590 -1.849048 -0.793080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506749 0.000000 3 C 2.529080 1.398164 0.000000 4 C 3.805939 2.424467 1.382985 0.000000 5 C 4.307001 2.800443 2.404605 1.400006 0.000000 6 C 3.799857 2.421691 2.779827 2.425457 1.403186 7 C 2.526525 1.403753 2.408529 2.788430 2.410306 8 H 2.683780 2.130792 3.377065 3.873111 3.408794 9 H 4.670362 3.404434 3.859580 3.399006 2.148474 10 N 5.656938 4.150408 3.636940 2.381497 1.349966 11 O 6.356285 4.878689 4.043970 2.663415 2.237432 12 O 6.356845 4.879235 4.638726 3.508922 2.237024 13 H 4.674536 3.404759 2.146701 1.079560 2.149286 14 H 2.742917 2.156740 1.082739 2.123930 3.378114 15 C 1.515051 2.534065 3.737179 4.883371 5.121622 16 C 2.611775 3.913927 5.007380 6.243949 6.578659 17 C 3.021524 4.508099 5.405149 6.748347 7.296747 18 C 4.415392 5.900670 6.771467 8.123212 8.685382 19 C 5.262945 6.673456 7.659528 8.959635 9.383104 20 C 5.041672 6.293356 7.393109 8.596344 8.845474 21 C 3.885514 5.018608 6.169639 7.315872 7.495395 22 H 4.199234 5.069874 6.271178 7.278846 7.279110 23 H 6.001795 7.170413 8.299997 9.449850 9.609861 24 O 6.620348 8.042825 9.000514 10.311802 10.756435 25 C 7.237191 8.722421 9.618183 10.970841 11.501636 26 H 8.284596 9.760130 10.679818 12.025747 12.526827 27 H 6.973661 8.462518 9.405948 10.750922 11.241191 28 H 7.228184 8.720690 9.481988 10.855218 11.509339 29 H 5.028677 6.528069 7.272090 8.649211 9.323215 30 H 2.661527 4.145278 4.866976 6.240411 6.928973 31 H 2.244751 2.693538 3.943313 4.871419 4.853919 32 H 1.094664 2.112045 3.090941 4.298021 4.740147 33 H 1.088073 2.130164 2.608437 3.986599 4.782855 34 O 2.641596 3.349765 4.722377 5.674257 5.574102 35 H 2.869983 3.841032 5.131919 6.186307 6.226721 36 O 2.630460 3.136223 3.775476 4.811380 5.253947 37 H 2.812842 3.554480 4.013127 5.161587 5.810813 6 7 8 9 10 6 C 0.000000 7 C 1.381057 0.000000 8 H 2.161826 1.085475 0.000000 9 H 1.079841 2.145055 2.509272 0.000000 10 N 2.386761 3.642223 4.543157 2.619478 0.000000 11 O 3.513926 4.644812 5.624115 3.853214 1.243344 12 O 2.668617 4.047486 4.741198 2.370694 1.243353 13 H 3.401733 3.867950 4.952652 4.286543 2.618441 14 H 3.862487 3.396486 4.274840 4.942175 4.502061 15 C 4.319656 2.983045 2.650263 4.976648 6.433279 16 C 5.789972 4.444156 4.010858 6.413475 7.897106 17 C 6.664440 5.307521 5.014010 7.392921 8.643829 18 C 8.030587 6.667522 6.300367 8.723900 10.030988 19 C 8.599891 7.247878 6.732837 9.181771 10.706268 20 C 7.948246 6.646557 6.024792 8.419092 10.123177 21 C 6.577466 5.294011 4.680065 7.045620 8.759738 22 H 6.266666 5.087826 4.382905 6.603083 8.470550 23 H 8.650265 7.397388 6.703341 9.030841 10.848806 24 O 9.972346 8.621423 8.084530 10.538370 12.078974 25 C 10.770121 9.395968 8.900633 11.383443 12.844800 26 H 11.758576 10.386276 9.845211 12.335520 13.865542 27 H 10.471946 9.090915 8.562439 11.061386 12.584206 28 H 10.898270 9.536668 9.156879 11.594480 12.855495 29 H 8.763240 7.410831 7.122362 9.511334 10.671593 30 H 6.450124 5.134668 5.021453 7.271635 8.274810 31 H 3.897290 2.679102 2.177904 4.396290 6.085219 32 H 4.174472 2.914197 2.932609 4.974414 6.062296 33 H 4.544279 3.402416 3.712773 5.502061 6.108746 34 O 4.469023 3.188849 2.377618 4.834791 6.800497 35 H 5.216653 3.916161 3.227483 5.646089 7.480392 36 O 4.808464 3.795132 3.855322 5.551927 6.463486 37 H 5.501497 4.458732 4.586051 6.326935 7.039722 11 12 13 14 15 11 O 0.000000 12 O 2.171048 0.000000 13 H 2.369261 3.852075 0.000000 14 H 4.689275 5.588679 2.451975 0.000000 15 C 7.285468 6.930864 5.818996 4.053766 0.000000 16 C 8.717723 8.402377 7.119380 5.110511 1.474117 17 C 9.344799 9.280181 7.519643 5.257328 2.515481 18 C 10.729228 10.652428 8.867116 6.555590 3.796729 19 C 11.494077 11.213261 9.762929 7.558150 4.290239 20 C 11.001960 10.507604 9.469627 7.466250 3.771705 21 C 9.663512 9.125184 8.224336 6.356509 2.490774 22 H 9.448028 8.707220 8.227813 6.611285 2.688387 23 H 11.772840 11.148361 10.341840 8.426462 4.642065 24 O 12.858609 12.582238 11.092560 8.847505 5.664620 25 C 13.570696 13.413191 11.710051 9.371650 6.501034 26 H 14.613756 14.401625 12.775152 10.446503 7.480717 27 H 13.327895 13.136193 11.518607 9.202215 6.320342 28 H 13.495931 13.512055 11.515450 9.116813 6.658573 29 H 11.291447 11.367221 9.318482 6.925193 4.661511 30 H 8.875128 9.015805 6.935158 4.585837 2.748367 31 H 7.042731 6.425331 5.860378 4.469813 1.069635 32 H 6.758905 6.736251 5.155033 3.279822 2.117717 33 H 6.640876 6.944965 4.670103 2.380349 2.158294 34 O 7.789703 7.083214 6.703896 5.246133 2.019406 35 H 8.403073 7.839812 7.168321 5.506764 2.430753 36 O 7.156814 7.056301 5.546044 3.882277 2.067625 37 H 7.621707 7.741976 5.788111 3.855596 2.489321 16 17 18 19 20 16 C 0.000000 17 C 1.397031 0.000000 18 C 2.435097 1.394080 0.000000 19 C 2.816404 2.410641 1.391703 0.000000 20 C 2.430272 2.772888 2.408875 1.397277 0.000000 21 C 1.401667 2.394652 2.776375 2.410378 1.384614 22 H 2.149855 3.378980 3.859769 3.388296 2.135500 23 H 3.414385 3.856215 3.385144 2.143251 1.083389 24 O 4.191283 3.692188 2.434642 1.376584 2.369424 25 C 5.053732 4.227206 2.848976 2.398175 3.632773 26 H 6.019796 5.281548 3.909932 3.266078 4.329195 27 H 4.940485 4.068474 2.813042 2.617244 3.805925 28 H 5.254301 4.237648 2.872161 2.820554 4.172480 29 H 3.409012 2.147482 1.082736 2.153274 3.395237 30 H 2.155947 1.082947 2.132265 3.380446 3.855595 31 H 2.196199 3.458065 4.629485 4.881450 4.082346 32 H 2.926105 3.073647 4.403321 5.345061 5.263301 33 H 2.846725 2.880846 4.205700 5.201051 5.186369 34 O 2.591535 3.429037 4.497890 4.864028 4.307798 35 H 2.581824 3.045062 3.998079 4.478979 4.169110 36 O 2.613308 3.438503 4.506037 4.889815 4.350054 37 H 2.666174 3.102804 4.073318 4.599891 4.318463 21 22 23 24 25 21 C 0.000000 22 H 1.083428 0.000000 23 H 2.152228 2.471819 0.000000 24 O 3.643768 4.503542 2.569715 0.000000 25 C 4.782935 5.724279 3.931657 1.432738 0.000000 26 H 5.591935 6.451122 4.385598 2.027196 1.088826 27 H 4.803816 5.755556 4.213639 2.089514 1.091571 28 H 5.196334 6.201992 4.613201 2.094718 1.093950 29 H 3.859004 4.942420 4.284425 2.702407 2.572391 30 H 3.385788 4.287619 4.938830 4.561871 4.865789 31 H 2.700454 2.449890 4.771168 6.222703 7.196053 32 H 4.220773 4.631155 6.249099 6.665472 7.116300 33 H 4.184162 4.657954 6.196740 6.501754 7.042940 34 O 3.196324 3.243340 5.042772 6.148976 6.840188 35 H 3.283502 3.599229 4.973955 5.710004 6.234084 36 O 3.234304 3.296046 5.095903 6.147984 7.132470 37 H 3.415079 3.739606 5.141086 5.799992 6.687133 26 27 28 29 30 26 H 0.000000 27 H 1.776530 0.000000 28 H 1.784435 1.784164 0.000000 29 H 3.652745 2.503342 2.272509 0.000000 30 H 5.950784 4.620524 4.704745 2.443649 0.000000 31 H 8.115197 7.053513 7.441638 5.573029 3.805033 32 H 8.165517 6.696573 7.142343 4.909206 2.571069 33 H 8.112820 6.870889 6.874677 4.670662 2.306417 34 O 7.747905 6.379999 7.220333 5.319623 3.663528 35 H 7.152169 5.672721 6.608016 4.710704 3.221275 36 O 8.076479 7.249530 7.107944 5.310885 3.657968 37 H 7.651715 6.862674 6.532991 4.750856 3.223575 31 32 33 34 35 31 H 0.000000 32 H 2.899331 0.000000 33 H 2.993858 1.759659 0.000000 34 O 2.165798 2.381664 3.596926 0.000000 35 H 2.894682 2.325088 3.669181 0.965727 0.000000 36 O 2.149656 3.653215 2.558254 4.039662 4.487882 37 H 2.896708 3.764895 2.372363 4.503061 4.773242 36 37 36 O 0.000000 37 H 0.965167 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.237452 -0.666037 -0.577540 2 6 0 1.716001 -0.461210 -0.372041 3 6 0 2.568447 -1.545364 -0.142238 4 6 0 3.931969 -1.368841 0.007080 5 6 0 4.470708 -0.077691 -0.044954 6 6 0 3.626517 1.022588 -0.258636 7 6 0 2.270523 0.826943 -0.432771 8 1 0 1.585757 1.654437 -0.589630 9 1 0 4.052380 2.013975 -0.301617 10 7 0 5.798880 0.106004 0.111962 11 8 0 6.546621 -0.886058 0.162957 12 8 0 6.244031 1.263446 0.201934 13 1 0 4.583345 -2.212201 0.180005 14 1 0 2.170589 -2.551265 -0.095366 15 6 0 -0.628810 0.373965 0.103170 16 6 0 -2.096812 0.249581 0.153366 17 6 0 -2.777834 -0.811232 -0.448779 18 6 0 -4.167833 -0.905775 -0.399555 19 6 0 -4.906486 0.079789 0.248437 20 6 0 -4.243000 1.152462 0.849720 21 6 0 -2.861114 1.227099 0.805264 22 1 0 -2.359608 2.064964 1.274616 23 1 0 -4.825919 1.917478 1.348407 24 8 0 -6.277178 0.036912 0.368225 25 6 0 -6.999493 -0.693557 -0.630482 26 1 0 -8.042693 -0.399160 -0.527498 27 1 0 -6.652083 -0.435016 -1.632475 28 1 0 -6.904811 -1.772886 -0.479448 29 1 0 -4.664999 -1.748717 -0.862795 30 1 0 -2.228579 -1.589982 -0.963213 31 1 0 -0.167506 1.191169 0.616487 32 1 0 0.042396 -0.601231 -1.652734 33 1 0 -0.034527 -1.669479 -0.256550 34 8 0 -0.633350 1.672909 -1.443027 35 1 0 -1.261789 1.279645 -2.061926 36 8 0 -0.364017 -0.463031 1.975173 37 1 0 -0.854380 -1.293504 1.937668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1905369 0.0982790 0.0961227 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1569.3087535590 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.03D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 9.33D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.981323 0.192364 -0.000435 -0.001253 Ang= 22.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23570427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1404. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2007 1020. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1404. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-14 for 1826 1811. Error on total polarization charges = 0.02485 SCF Done: E(RB3LYP) = -1012.36316631 A.U. after 16 cycles NFock= 16 Conv=0.99D-08 -V/T= 2.0038 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003096005 -0.000930607 0.001202901 2 6 -0.001103459 -0.001862844 -0.000927259 3 6 -0.000088418 0.003391237 0.001576115 4 6 0.000020609 -0.000462486 -0.001516545 5 6 0.001166036 -0.000869794 -0.068226199 6 6 -0.002285873 -0.000290915 -0.001070612 7 6 0.003584346 -0.002059638 -0.002295614 8 1 -0.001472624 0.002799979 0.004905482 9 1 0.000013118 -0.000313205 -0.000056958 10 7 -0.001686263 0.000592895 0.068084890 11 8 -0.001303014 -0.001289906 0.000716945 12 8 0.001253526 0.001376679 0.000739402 13 1 0.000085349 0.000007292 -0.000097490 14 1 0.000205195 -0.000892655 -0.001406088 15 6 -0.000798247 0.001855736 -0.001765380 16 6 0.000299504 0.001417055 0.000121450 17 6 -0.000195808 -0.000793523 0.000901902 18 6 -0.000702951 0.000891089 -0.000445163 19 6 0.003341727 0.001638344 -0.004003586 20 6 0.000729774 -0.001186640 0.000081537 21 6 -0.000352995 -0.000572863 -0.001767818 22 1 0.000036210 -0.000015180 -0.000036071 23 1 0.000028650 -0.000250015 0.000115112 24 8 -0.005147203 0.000845235 0.002582558 25 6 0.002165622 -0.001339326 0.000170418 26 1 0.001325854 -0.000285656 0.000530316 27 1 -0.000469525 0.000211841 0.000801854 28 1 -0.000722008 -0.000568235 -0.000735677 29 1 -0.000398234 -0.000052865 0.001258406 30 1 -0.000067057 -0.000015482 -0.000100917 31 1 0.000012601 -0.000434087 -0.001432583 32 1 0.001347508 0.001367753 0.000339643 33 1 0.000834765 -0.000765912 -0.000265482 34 8 0.001278373 0.000486028 0.001285775 35 1 -0.000073154 -0.001009782 -0.000149696 36 8 0.002227816 -0.000157489 0.001411564 37 1 0.000006255 -0.000462059 -0.000527131 ------------------------------------------------------------------- Cartesian Forces: Max 0.068226199 RMS 0.009259574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069566909 RMS 0.005137248 Search for a saddle point. Step number 4 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02831 0.00035 0.00134 0.00359 0.00454 Eigenvalues --- 0.00483 0.00953 0.01010 0.01294 0.01439 Eigenvalues --- 0.01560 0.01596 0.01674 0.01715 0.01906 Eigenvalues --- 0.02092 0.02136 0.02215 0.02249 0.02406 Eigenvalues --- 0.02594 0.02634 0.02720 0.02764 0.02977 Eigenvalues --- 0.03121 0.03195 0.03492 0.03544 0.04035 Eigenvalues --- 0.04223 0.04375 0.04950 0.06050 0.07227 Eigenvalues --- 0.07804 0.08345 0.08703 0.08804 0.09050 Eigenvalues --- 0.09930 0.10775 0.10806 0.10980 0.11450 Eigenvalues --- 0.11791 0.11828 0.11999 0.12217 0.12704 Eigenvalues --- 0.13647 0.14727 0.15733 0.17688 0.17958 Eigenvalues --- 0.18229 0.18604 0.18850 0.19071 0.19166 Eigenvalues --- 0.19576 0.20004 0.20615 0.21636 0.22225 Eigenvalues --- 0.23964 0.27059 0.27364 0.29268 0.29642 Eigenvalues --- 0.30351 0.31964 0.32660 0.33183 0.33198 Eigenvalues --- 0.33330 0.33775 0.34000 0.34517 0.34572 Eigenvalues --- 0.34727 0.34914 0.34967 0.35213 0.35311 Eigenvalues --- 0.35459 0.36030 0.37919 0.38711 0.39238 Eigenvalues --- 0.39661 0.39936 0.41291 0.43393 0.44029 Eigenvalues --- 0.44899 0.46442 0.46807 0.48003 0.49470 Eigenvalues --- 0.49515 0.52397 0.91361 1.04475 2.07246 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D12 D8 1 -0.57097 0.52152 0.21279 -0.20210 -0.20063 D16 D49 D47 R37 D15 1 -0.20058 0.18157 -0.17034 0.16727 0.15493 RFO step: Lambda0=2.923690253D-04 Lambda=-6.80092650D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09833056 RMS(Int)= 0.00251615 Iteration 2 RMS(Cart)= 0.00439101 RMS(Int)= 0.00028166 Iteration 3 RMS(Cart)= 0.00001022 RMS(Int)= 0.00028163 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84734 0.00045 0.00000 0.00173 0.00173 2.84908 R2 2.86303 -0.00026 0.00000 -0.01254 -0.01254 2.85049 R3 2.06861 0.00001 0.00000 0.00219 0.00219 2.07080 R4 2.05616 0.00065 0.00000 0.00347 0.00347 2.05963 R5 2.64215 0.00042 0.00000 0.00471 0.00473 2.64687 R6 2.65271 0.00083 0.00000 -0.00530 -0.00519 2.64752 R7 2.61346 -0.00036 0.00000 0.00062 0.00052 2.61399 R8 2.04608 0.00043 0.00000 0.00217 0.00217 2.04825 R9 2.64563 0.00117 0.00000 -0.00749 -0.00761 2.63802 R10 2.04007 0.00001 0.00000 0.00064 0.00064 2.04071 R11 2.65164 0.00005 0.00000 -0.01074 -0.01076 2.64088 R12 2.55107 0.06957 0.00000 0.07084 0.07084 2.62191 R13 2.60982 -0.00104 0.00000 0.00377 0.00387 2.61369 R14 2.04060 0.00010 0.00000 0.00046 0.00046 2.04107 R15 2.05125 -0.00286 0.00000 -0.01066 -0.01066 2.04059 R16 2.34958 -0.00124 0.00000 -0.01687 -0.01687 2.33271 R17 2.34960 -0.00124 0.00000 -0.01704 -0.01704 2.33256 R18 2.78568 0.00053 0.00000 -0.00091 -0.00091 2.78477 R19 2.02132 -0.00076 0.00000 -0.00318 -0.00312 2.01820 R20 3.81612 -0.00132 0.00000 0.07817 0.07817 3.89430 R21 3.90724 0.00174 0.00000 -0.02878 -0.02882 3.87843 R22 2.64001 -0.00077 0.00000 -0.00298 -0.00298 2.63702 R23 2.64877 0.00089 0.00000 0.00448 0.00448 2.65325 R24 2.63443 0.00063 0.00000 0.00261 0.00262 2.63705 R25 2.04647 -0.00007 0.00000 -0.00039 -0.00039 2.04609 R26 2.62994 0.00097 0.00000 0.00036 0.00036 2.63030 R27 2.04607 -0.00095 0.00000 -0.00133 -0.00133 2.04474 R28 2.64047 0.00028 0.00000 0.00372 0.00371 2.64418 R29 2.60137 -0.00314 0.00000 -0.01912 -0.01912 2.58224 R30 2.61654 -0.00096 0.00000 -0.00426 -0.00426 2.61228 R31 2.04731 0.00017 0.00000 0.00021 0.00021 2.04752 R32 2.04738 -0.00003 0.00000 0.00006 0.00006 2.04744 R33 2.70748 -0.00202 0.00000 -0.00280 -0.00280 2.70468 R34 2.05758 -0.00060 0.00000 -0.00217 -0.00217 2.05542 R35 2.06277 0.00065 0.00000 0.00140 0.00140 2.06417 R36 2.06727 -0.00088 0.00000 -0.00134 -0.00134 2.06592 R37 4.06226 0.00075 0.00000 -0.00380 -0.00379 4.05847 R38 1.82496 -0.00050 0.00000 -0.00150 -0.00150 1.82346 R39 1.82390 0.00013 0.00000 0.00059 0.00059 1.82449 A1 1.98939 0.00369 0.00000 0.03843 0.03816 2.02755 A2 1.87629 -0.00211 0.00000 -0.00897 -0.01002 1.86627 A3 1.90754 -0.00058 0.00000 -0.01486 -0.01458 1.89296 A4 1.87422 0.00158 0.00000 0.02364 0.02331 1.89753 A5 1.93648 -0.00291 0.00000 -0.02873 -0.02838 1.90810 A6 1.87530 0.00021 0.00000 -0.01076 -0.01067 1.86462 A7 2.11214 -0.00375 0.00000 -0.02637 -0.02661 2.08553 A8 2.10189 0.00479 0.00000 0.03350 0.03325 2.13514 A9 2.06897 -0.00106 0.00000 -0.00769 -0.00763 2.06134 A10 2.11751 0.00015 0.00000 0.00462 0.00450 2.12201 A11 2.09840 -0.00148 0.00000 -0.01350 -0.01361 2.08479 A12 2.06711 0.00135 0.00000 0.00935 0.00924 2.07636 A13 2.08644 0.00047 0.00000 -0.00520 -0.00534 2.08110 A14 2.10885 -0.00036 0.00000 0.00108 0.00116 2.11000 A15 2.08775 -0.00011 0.00000 0.00413 0.00420 2.09195 A16 2.09129 -0.00061 0.00000 0.00796 0.00790 2.09919 A17 2.09413 0.00089 0.00000 -0.00286 -0.00284 2.09129 A18 2.09776 -0.00028 0.00000 -0.00509 -0.00507 2.09270 A19 2.09304 -0.00008 0.00000 -0.00467 -0.00450 2.08854 A20 2.08139 0.00017 0.00000 0.00648 0.00640 2.08779 A21 2.10861 -0.00008 0.00000 -0.00178 -0.00187 2.10674 A22 2.10878 0.00115 0.00000 0.00554 0.00506 2.11384 A23 2.04497 0.00364 0.00000 0.04179 0.04080 2.08578 A24 2.12895 -0.00474 0.00000 -0.04520 -0.04606 2.08289 A25 2.08046 0.00118 0.00000 -0.00547 -0.00547 2.07499 A26 2.07982 0.00121 0.00000 -0.00397 -0.00397 2.07586 A27 2.12291 -0.00239 0.00000 0.00943 0.00943 2.13234 A28 2.12560 -0.00003 0.00000 -0.00290 -0.00320 2.12240 A29 2.08688 0.00043 0.00000 0.01430 0.01388 2.10076 A30 1.66977 0.00012 0.00000 -0.01407 -0.01394 1.65583 A31 1.62651 -0.00059 0.00000 0.00648 0.00641 1.63292 A32 2.06873 -0.00043 0.00000 -0.00850 -0.00885 2.05988 A33 1.64898 0.00051 0.00000 0.00438 0.00431 1.65330 A34 1.63339 0.00051 0.00000 0.02511 0.02523 1.65861 A35 1.44747 -0.00028 0.00000 -0.03331 -0.03312 1.41435 A36 2.13513 0.00015 0.00000 0.00285 0.00283 2.13796 A37 2.09441 0.00030 0.00000 -0.00060 -0.00061 2.09380 A38 2.05353 -0.00045 0.00000 -0.00212 -0.00213 2.05140 A39 2.12037 0.00042 0.00000 0.00274 0.00274 2.12312 A40 2.09849 -0.00013 0.00000 0.00057 0.00057 2.09906 A41 2.06429 -0.00029 0.00000 -0.00330 -0.00330 2.06099 A42 2.09164 -0.00025 0.00000 -0.00200 -0.00200 2.08964 A43 2.08923 -0.00079 0.00000 -0.00288 -0.00288 2.08635 A44 2.10230 0.00105 0.00000 0.00487 0.00487 2.10717 A45 2.08517 -0.00035 0.00000 0.00015 0.00014 2.08532 A46 2.14950 0.00454 0.00000 0.01297 0.01298 2.16248 A47 2.04798 -0.00418 0.00000 -0.01314 -0.01313 2.03484 A48 2.09610 0.00017 0.00000 -0.00014 -0.00014 2.09595 A49 2.07679 0.00009 0.00000 -0.00070 -0.00070 2.07609 A50 2.11030 -0.00027 0.00000 0.00084 0.00084 2.11114 A51 2.11946 0.00046 0.00000 0.00145 0.00145 2.12090 A52 2.08106 -0.00020 0.00000 -0.00156 -0.00156 2.07949 A53 2.08260 -0.00026 0.00000 0.00016 0.00016 2.08276 A54 2.04566 0.00305 0.00000 0.00583 0.00583 2.05149 A55 1.85380 -0.00073 0.00000 -0.00319 -0.00319 1.85061 A56 1.93761 -0.00060 0.00000 -0.00265 -0.00265 1.93497 A57 1.94245 0.00066 0.00000 0.00103 0.00103 1.94348 A58 1.90468 0.00117 0.00000 0.00934 0.00934 1.91402 A59 1.91413 -0.00084 0.00000 -0.00571 -0.00571 1.90842 A60 1.91015 0.00033 0.00000 0.00119 0.00119 1.91134 A61 1.80310 -0.00008 0.00000 -0.00805 -0.00805 1.79505 A62 1.82148 0.00022 0.00000 0.00496 0.00523 1.82671 A63 2.32404 -0.00019 0.00000 0.00152 0.00128 2.32532 A64 3.29628 -0.00047 0.00000 -0.00759 -0.00753 3.28875 A65 2.87862 -0.00091 0.00000 -0.02904 -0.02908 2.84954 D1 2.43901 -0.00189 0.00000 0.13356 0.13378 2.57279 D2 -0.72344 -0.00243 0.00000 0.10180 0.10172 -0.62172 D3 -1.76908 0.00089 0.00000 0.18029 0.18029 -1.58879 D4 1.35166 0.00035 0.00000 0.14853 0.14823 1.49989 D5 0.26120 -0.00032 0.00000 0.15486 0.15509 0.41629 D6 -2.90124 -0.00086 0.00000 0.12309 0.12303 -2.77822 D7 -3.01017 0.00022 0.00000 -0.01311 -0.01291 -3.02307 D8 0.06283 -0.00022 0.00000 0.03678 0.03725 0.10007 D9 1.54772 -0.00046 0.00000 -0.00872 -0.00853 1.53919 D10 -1.33089 0.00045 0.00000 0.02031 0.02055 -1.31035 D11 1.19674 -0.00045 0.00000 -0.04123 -0.04156 1.15518 D12 -2.01345 -0.00089 0.00000 0.00866 0.00859 -2.00487 D13 -0.52856 -0.00113 0.00000 -0.03684 -0.03719 -0.56575 D14 2.87601 -0.00022 0.00000 -0.00780 -0.00811 2.86790 D15 -0.84789 -0.00005 0.00000 -0.02649 -0.02657 -0.87446 D16 2.22511 -0.00049 0.00000 0.02340 0.02358 2.24869 D17 -2.57318 -0.00073 0.00000 -0.02211 -0.02220 -2.59538 D18 0.83139 0.00018 0.00000 0.00693 0.00688 0.83827 D19 3.10713 0.00014 0.00000 0.00342 0.00343 3.11056 D20 -0.01487 -0.00069 0.00000 -0.02523 -0.02486 -0.03973 D21 -0.01399 0.00060 0.00000 0.03411 0.03365 0.01966 D22 -3.13600 -0.00023 0.00000 0.00546 0.00536 -3.13063 D23 -3.13046 0.00042 0.00000 0.01334 0.01425 -3.11621 D24 0.04399 -0.00105 0.00000 -0.05765 -0.05866 -0.01467 D25 -0.00921 -0.00014 0.00000 -0.01789 -0.01762 -0.02683 D26 -3.11795 -0.00161 0.00000 -0.08887 -0.09053 3.07470 D27 0.02307 -0.00057 0.00000 -0.02130 -0.02110 0.00197 D28 -3.13693 -0.00042 0.00000 -0.02045 -0.02038 3.12587 D29 -3.13777 0.00022 0.00000 0.00660 0.00680 -3.13096 D30 -0.01459 0.00036 0.00000 0.00745 0.00752 -0.00707 D31 -0.00916 0.00007 0.00000 -0.00799 -0.00796 -0.01712 D32 3.13099 0.00021 0.00000 -0.00285 -0.00301 3.12798 D33 -3.13257 -0.00007 0.00000 -0.00880 -0.00863 -3.14120 D34 0.00759 0.00007 0.00000 -0.00366 -0.00369 0.00390 D35 -0.01356 0.00039 0.00000 0.02396 0.02365 0.01009 D36 -3.13676 0.00036 0.00000 0.02230 0.02179 -3.11497 D37 3.12948 0.00025 0.00000 0.01881 0.01869 -3.13502 D38 0.00628 0.00023 0.00000 0.01714 0.01684 0.02311 D39 0.12906 -0.00030 0.00000 -0.00179 -0.00167 0.12739 D40 -3.01251 -0.00037 0.00000 -0.00148 -0.00137 -3.01388 D41 -3.01398 -0.00017 0.00000 0.00338 0.00327 -3.01071 D42 0.12764 -0.00023 0.00000 0.00369 0.00357 0.13121 D43 0.02281 -0.00034 0.00000 -0.01075 -0.01048 0.01233 D44 3.12994 0.00136 0.00000 0.06542 0.06397 -3.08927 D45 -3.13747 -0.00032 0.00000 -0.00897 -0.00852 3.13720 D46 -0.03033 0.00139 0.00000 0.06719 0.06593 0.03560 D47 -0.02833 -0.00042 0.00000 0.02058 0.02045 -0.00788 D48 3.13006 -0.00048 0.00000 0.01126 0.01112 3.14118 D49 -3.10201 -0.00001 0.00000 -0.02967 -0.02943 -3.13144 D50 0.05637 -0.00007 0.00000 -0.03899 -0.03875 0.01762 D51 1.70839 0.00005 0.00000 0.00610 0.00605 1.71444 D52 -1.41641 -0.00001 0.00000 -0.00321 -0.00328 -1.41969 D53 -1.70380 -0.00004 0.00000 -0.00253 -0.00258 -1.70637 D54 1.45459 -0.00010 0.00000 -0.01185 -0.01190 1.44269 D55 1.34357 0.00041 0.00000 0.10397 0.10370 1.44727 D56 -0.79620 0.00034 0.00000 0.10838 0.10840 -0.68780 D57 -2.85972 0.00083 0.00000 0.11813 0.11838 -2.74133 D58 -1.22106 -0.00006 0.00000 -0.02668 -0.02682 -1.24787 D59 0.91085 -0.00010 0.00000 -0.02625 -0.02628 0.88457 D60 -3.13249 -0.00003 0.00000 -0.00754 -0.00754 -3.14003 D61 0.01710 -0.00013 0.00000 -0.00985 -0.00985 0.00725 D62 -0.00732 0.00004 0.00000 0.00158 0.00159 -0.00573 D63 -3.14091 -0.00007 0.00000 -0.00073 -0.00073 3.14155 D64 3.12112 0.00019 0.00000 0.01231 0.01229 3.13342 D65 -0.00812 0.00002 0.00000 0.00763 0.00762 -0.00050 D66 -0.00445 0.00013 0.00000 0.00337 0.00338 -0.00107 D67 -3.13369 -0.00004 0.00000 -0.00131 -0.00130 -3.13499 D68 0.01237 -0.00015 0.00000 -0.00367 -0.00367 0.00870 D69 -3.12476 -0.00014 0.00000 -0.00107 -0.00107 -3.12584 D70 -3.13707 -0.00005 0.00000 -0.00139 -0.00139 -3.13846 D71 0.00898 -0.00004 0.00000 0.00121 0.00121 0.01019 D72 -0.00556 0.00011 0.00000 0.00081 0.00081 -0.00475 D73 -3.11114 0.00010 0.00000 0.00166 0.00166 -3.10948 D74 3.13154 0.00009 0.00000 -0.00183 -0.00183 3.12971 D75 0.02596 0.00008 0.00000 -0.00098 -0.00099 0.02498 D76 -0.00596 0.00006 0.00000 0.00408 0.00407 -0.00188 D77 3.13711 -0.00000 0.00000 0.00122 0.00122 3.13832 D78 3.10169 0.00024 0.00000 0.00380 0.00380 3.10550 D79 -0.03843 0.00018 0.00000 0.00094 0.00095 -0.03748 D80 -0.45710 0.00209 0.00000 0.02736 0.02735 -0.42975 D81 2.71979 0.00201 0.00000 0.02794 0.02794 2.74773 D82 0.01110 -0.00017 0.00000 -0.00625 -0.00625 0.00486 D83 3.14033 -0.00001 0.00000 -0.00158 -0.00158 3.13875 D84 -3.13199 -0.00011 0.00000 -0.00333 -0.00333 -3.13532 D85 -0.00276 0.00005 0.00000 0.00134 0.00134 -0.00142 D86 -2.88551 -0.00082 0.00000 0.00523 0.00523 -2.88028 D87 -0.81709 -0.00017 0.00000 0.01311 0.01311 -0.80398 D88 1.31523 0.00029 0.00000 0.01350 0.01349 1.32872 D89 0.21982 0.00078 0.00000 0.05319 0.05304 0.27286 Item Value Threshold Converged? Maximum Force 0.069567 0.000450 NO RMS Force 0.005137 0.000300 NO Maximum Displacement 0.382450 0.001800 NO RMS Displacement 0.099089 0.001200 NO Predicted change in Energy=-3.991617D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106965 -0.106811 0.024568 2 6 0 0.092477 -0.084934 1.532006 3 6 0 1.060721 0.657197 2.220197 4 6 0 1.066056 0.736938 3.601149 5 6 0 0.084525 0.059852 4.327033 6 6 0 -0.903288 -0.672548 3.663104 7 6 0 -0.897550 -0.733871 2.281372 8 1 0 -1.690717 -1.260431 1.771803 9 1 0 -1.672058 -1.172005 4.234174 10 7 0 0.088060 0.118263 5.713253 11 8 0 0.879815 0.879973 6.276017 12 8 0 -0.699985 -0.593056 6.343011 13 1 0 1.826430 1.300578 4.121069 14 1 0 1.830751 1.176478 1.661435 15 6 0 -0.360874 -1.384394 -0.626760 16 6 0 -0.258110 -1.591883 -2.082092 17 6 0 0.264820 -0.625329 -2.942096 18 6 0 0.352140 -0.839937 -4.318191 19 6 0 -0.099711 -2.039950 -4.859640 20 6 0 -0.631553 -3.019859 -4.014183 21 6 0 -0.703892 -2.795063 -2.652142 22 1 0 -1.120396 -3.561180 -2.009123 23 1 0 -0.983570 -3.949557 -4.445136 24 8 0 -0.022167 -2.354163 -6.187225 25 6 0 0.033996 -1.271289 -7.121423 26 1 0 -0.179853 -1.704038 -8.096124 27 1 0 -0.715323 -0.512959 -6.883510 28 1 0 1.025795 -0.811726 -7.138955 29 1 0 0.777110 -0.072688 -4.951850 30 1 0 0.621422 0.318730 -2.549769 31 1 0 -0.764101 -2.176201 -0.034275 32 1 0 -0.534401 0.715227 -0.312666 33 1 0 1.117363 0.121759 -0.314181 34 8 0 -2.347903 -0.839980 -0.672725 35 1 0 -2.403664 -0.298521 -1.469477 36 8 0 1.367381 -2.396395 -0.178174 37 1 0 2.034057 -2.011933 -0.761170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507667 0.000000 3 C 2.512797 1.400665 0.000000 4 C 3.797854 2.429955 1.383262 0.000000 5 C 4.305750 2.798785 2.397610 1.395979 0.000000 6 C 3.818326 2.424545 2.776245 2.422562 1.397493 7 C 2.548611 1.401007 2.402839 2.785828 2.403996 8 H 2.759589 2.149204 3.383603 3.864685 3.379916 9 H 4.692584 3.405439 3.856185 3.397359 2.147481 10 N 5.693167 4.186183 3.665782 2.408364 1.387454 11 O 6.375865 4.904751 4.065960 2.685156 2.259120 12 O 6.388296 4.902240 4.654118 3.522158 2.259627 13 H 4.660324 3.410203 2.147920 1.079896 2.148501 14 H 2.701407 2.151629 1.083888 2.130831 3.376621 15 C 1.508416 2.560155 3.780766 4.940788 5.179217 16 C 2.603216 3.931350 5.030643 6.282997 6.627406 17 C 3.015771 4.509913 5.378439 6.731404 7.303575 18 C 4.411025 5.904428 6.744926 8.106304 8.696042 19 C 5.256922 6.686715 7.664548 8.980817 9.425395 20 C 5.034160 6.316504 7.433171 8.659601 8.920385 21 C 3.879300 5.048376 6.226689 7.396715 7.581624 22 H 4.192253 5.108321 6.359177 7.397942 7.396660 23 H 5.994516 7.198571 8.356314 9.534512 9.703976 24 O 6.607090 8.046681 8.995870 10.322373 10.788348 25 C 7.240616 8.734569 9.593701 10.957722 11.525694 26 H 8.281246 9.767116 10.655560 12.014027 12.550539 27 H 6.968691 8.465026 9.348855 10.708110 11.253628 28 H 7.256530 8.751279 9.473790 10.851259 11.537527 29 H 5.021453 6.519913 7.214668 8.596091 9.305639 30 H 2.659504 4.135652 4.802096 6.181132 6.902585 31 H 2.246017 2.749611 4.054722 5.005214 4.974043 32 H 1.095820 2.106193 2.993856 4.228460 4.726456 33 H 1.089908 2.121679 2.590941 3.963696 4.755150 34 O 2.655209 3.374373 4.714792 5.692784 5.632405 35 H 2.927829 3.909635 5.150637 6.230760 6.318152 36 O 2.621440 3.145306 3.894952 4.918522 5.289211 37 H 2.821446 3.569554 4.118276 5.246251 5.829475 6 7 8 9 10 6 C 0.000000 7 C 1.383104 0.000000 8 H 2.131354 1.079834 0.000000 9 H 1.080085 2.145987 2.464029 0.000000 10 N 2.410656 3.670880 4.538708 2.636376 0.000000 11 O 3.523789 4.660547 5.610428 3.858988 1.234416 12 O 2.688783 4.068879 4.724710 2.393178 1.234336 13 H 3.399165 3.865687 4.944506 4.285542 2.637205 14 H 3.860122 3.387828 4.283859 4.940043 4.535859 15 C 4.382222 3.027942 2.745351 5.039145 6.531101 16 C 5.853948 4.492760 4.124892 6.486198 7.988231 17 C 6.707859 5.352336 5.142793 7.453133 8.689029 18 C 8.081163 6.717679 6.437244 8.794919 10.080563 19 C 8.669065 7.303180 6.864035 9.269469 10.792553 20 C 8.032711 6.703022 6.139629 8.516607 10.246397 21 C 6.665370 5.350288 4.785416 7.140939 8.893508 22 H 6.369104 5.143120 4.462523 6.707551 8.639082 23 H 8.745787 7.456135 6.810418 9.138886 10.994927 24 O 10.031609 8.666532 8.205268 10.617212 12.155098 25 C 10.841726 9.464098 9.058930 11.483469 12.909790 26 H 11.826529 10.447428 9.992771 12.431652 13.931671 27 H 10.549496 9.169355 8.742113 11.178219 12.638129 28 H 10.973843 9.614982 9.326435 11.694284 12.919887 29 H 8.797784 7.453935 7.260056 9.570264 10.689044 30 H 6.473574 5.172540 5.149341 7.314658 8.282644 31 H 3.993865 2.731364 2.226920 4.477997 6.246985 32 H 4.227143 2.993458 3.096013 5.052688 6.087324 33 H 4.531308 3.395419 3.761262 5.490193 6.114690 34 O 4.573222 3.292640 2.566006 4.964339 6.901656 35 H 5.360449 4.065314 3.455352 5.816344 7.614066 36 O 4.783618 3.734068 3.800630 5.496011 6.532157 37 H 5.476874 4.414162 4.566689 6.276482 7.088215 11 12 13 14 15 11 O 0.000000 12 O 2.161035 0.000000 13 H 2.390981 3.860784 0.000000 14 H 4.720864 5.608300 2.462766 0.000000 15 C 7.369871 7.022743 5.876670 4.073957 0.000000 16 C 8.789934 8.495604 7.154778 5.103054 1.473637 17 C 9.360435 9.335154 7.485722 5.185667 2.515642 18 C 10.745873 10.715837 8.830428 6.481370 3.798880 19 C 11.553712 11.311641 9.773550 7.523065 4.291297 20 C 11.107706 10.637929 9.533634 7.475616 3.771293 21 C 9.783969 9.260758 8.309825 6.387840 2.491952 22 H 9.610839 8.873818 8.360606 6.680395 2.688159 23 H 11.905448 11.301799 10.432636 8.454990 4.641962 24 O 12.907579 12.671533 11.092131 8.803420 5.654551 25 C 13.595394 13.501471 11.671373 9.292927 6.507639 26 H 14.640985 14.491151 12.740200 10.370625 7.478392 27 H 13.328836 13.226773 11.438977 9.074843 6.327081 28 H 13.522006 13.593732 11.484381 9.058023 6.682776 29 H 11.268678 11.402916 9.236059 6.812204 4.660685 30 H 8.847387 9.036538 6.849537 4.464577 2.750182 31 H 7.201558 6.571168 6.005475 4.566086 1.067983 32 H 6.740763 6.785061 5.057090 3.115087 2.130064 33 H 6.637923 6.937718 4.643687 2.350407 2.133398 34 O 7.852479 7.210906 6.707273 5.193800 2.060772 35 H 8.494866 8.001515 7.190620 5.468867 2.462170 36 O 7.254577 7.074736 5.688746 4.045280 2.052375 37 H 7.695284 7.743229 5.903567 4.009528 2.479429 16 17 18 19 20 16 C 0.000000 17 C 1.395453 0.000000 18 C 2.436794 1.395464 0.000000 19 C 2.817911 2.410604 1.391893 0.000000 20 C 2.431368 2.772478 2.410837 1.399242 0.000000 21 C 1.404037 2.393789 2.777308 2.410037 1.382361 22 H 2.151045 3.377645 3.860742 3.388420 2.133603 23 H 3.415977 3.855918 3.386735 2.144672 1.083501 24 O 4.181968 3.688101 2.434394 1.366464 2.353001 25 C 5.057960 4.235247 2.854013 2.392568 3.627037 26 H 6.015587 5.284445 3.911836 3.254856 4.312501 27 H 4.942341 4.063010 2.797723 2.608971 3.811116 28 H 5.275312 4.269363 2.900227 2.823221 4.169755 29 H 3.408100 2.146384 1.082032 2.155792 3.398437 30 H 2.154701 1.082742 2.131276 3.379187 3.854949 31 H 2.188837 3.452434 4.624233 4.872794 4.070503 32 H 2.920610 3.057735 4.387337 5.334316 5.259424 33 H 2.820285 2.861976 4.188380 5.178364 5.159311 34 O 2.630382 3.467339 4.536481 4.901485 4.343164 35 H 2.579047 3.065325 4.000345 4.453536 4.125723 36 O 2.629518 3.462886 4.537953 4.918895 4.370287 37 H 2.678676 3.131981 4.105462 4.620736 4.324753 21 22 23 24 25 21 C 0.000000 22 H 1.083460 0.000000 23 H 2.150792 2.470571 0.000000 24 O 3.627113 4.485480 2.550382 0.000000 25 C 4.779209 5.719426 3.920596 1.431258 0.000000 26 H 5.576907 6.433132 4.360966 2.022727 1.087679 27 H 4.807557 5.763279 4.222301 2.086939 1.092312 28 H 5.201628 6.203291 4.597846 2.093592 1.093239 29 H 3.859190 4.942646 4.287991 2.714797 2.587646 30 H 3.385652 4.287182 4.938288 4.559566 4.875782 31 H 2.690695 2.438265 4.759060 6.200074 7.189123 32 H 4.221849 4.637781 6.248142 6.647856 7.115370 33 H 4.158231 4.630814 6.168819 6.474671 7.032269 34 O 3.231596 3.270728 5.075624 6.173452 6.888046 35 H 3.243554 3.547244 4.919480 5.670480 6.231610 36 O 3.251096 3.301232 5.113340 6.167764 7.159084 37 H 3.418396 3.729360 5.141212 5.812679 6.708324 26 27 28 29 30 26 H 0.000000 27 H 1.782086 0.000000 28 H 1.779320 1.784939 0.000000 29 H 3.669270 2.480425 2.321950 0.000000 30 H 5.957826 4.610846 4.743636 2.438737 0.000000 31 H 8.096770 7.048459 7.452650 5.566205 3.804216 32 H 8.158479 6.687090 7.166870 4.884967 2.549072 33 H 8.097836 6.849649 6.888928 4.654198 2.298393 34 O 7.781638 6.430094 7.293475 5.354004 3.699026 35 H 7.129745 5.675230 6.645868 4.721784 3.270959 36 O 8.097359 7.269561 7.147050 5.341911 3.681415 37 H 7.667969 6.876704 6.567589 4.785643 3.259848 31 32 33 34 35 31 H 0.000000 32 H 2.913866 0.000000 33 H 2.983098 1.755144 0.000000 34 O 2.168302 2.416010 3.614079 0.000000 35 H 2.876396 2.420752 3.729474 0.964936 0.000000 36 O 2.147652 3.649253 2.534187 4.058367 4.504366 37 H 2.895695 3.773000 2.364904 4.536835 4.809454 36 37 36 O 0.000000 37 H 0.965480 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.233587 -0.636893 -0.457438 2 6 0 1.716656 -0.423400 -0.290144 3 6 0 2.556981 -1.529938 -0.113263 4 6 0 3.927458 -1.386788 0.008039 5 6 0 4.486860 -0.108881 -0.044690 6 6 0 3.671731 1.009582 -0.238578 7 6 0 2.304272 0.846137 -0.366322 8 1 0 1.684609 1.707972 -0.564565 9 1 0 4.118253 1.990972 -0.302415 10 7 0 5.858389 0.050116 0.091901 11 8 0 6.575137 -0.954453 0.121832 12 8 0 6.321569 1.190871 0.179810 13 1 0 4.563575 -2.246375 0.158515 14 1 0 2.126354 -2.523274 -0.061704 15 6 0 -0.660834 0.443797 0.097034 16 6 0 -2.126108 0.291005 0.132123 17 6 0 -2.772835 -0.848025 -0.349172 18 6 0 -4.162085 -0.973238 -0.308847 19 6 0 -4.933481 0.061277 0.212779 20 6 0 -4.303794 1.213514 0.696226 21 6 0 -2.926030 1.318888 0.656433 22 1 0 -2.451384 2.217674 1.031642 23 1 0 -4.912729 2.014809 1.097596 24 8 0 -6.294390 0.014532 0.326655 25 6 0 -7.002910 -0.859359 -0.558111 26 1 0 -8.047176 -0.560091 -0.503390 27 1 0 -6.642581 -0.750522 -1.583520 28 1 0 -6.908517 -1.903064 -0.246758 29 1 0 -4.627126 -1.877768 -0.678112 30 1 0 -2.198951 -1.667567 -0.763102 31 1 0 -0.240367 1.341887 0.493557 32 1 0 0.044291 -0.732877 -1.532508 33 1 0 -0.030905 -1.591983 -0.003845 34 8 0 -0.649650 1.579580 -1.622459 35 1 0 -1.329405 1.158229 -2.162365 36 8 0 -0.372462 -0.138534 2.043820 37 1 0 -0.855105 -0.970868 2.123990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1833447 0.0971821 0.0950045 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1564.2745073222 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.60D-06 NBF= 663 NBsUse= 658 1.00D-06 EigRej= 9.87D-07 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999207 0.039821 0.000310 -0.000120 Ang= 4.56 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23738907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2468 2307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2336 2189. Error on total polarization charges = 0.02503 SCF Done: E(RB3LYP) = -1012.36745119 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0039 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000496464 0.001662835 0.000312807 2 6 -0.000919067 -0.000343912 -0.000266021 3 6 0.001207595 -0.000199866 0.000035416 4 6 0.000741801 0.000392402 -0.001460588 5 6 -0.000488552 -0.002177519 -0.039659698 6 6 -0.000468464 -0.000392054 -0.000320742 7 6 -0.000364736 0.001581105 0.000264580 8 1 0.000075975 -0.001311968 -0.000885267 9 1 0.000109739 -0.000116758 0.000015262 10 7 0.000022661 0.001600295 0.035646009 11 8 0.003183156 0.002746677 0.002693701 12 8 -0.003198531 -0.002479773 0.002720125 13 1 -0.000115026 0.000151225 -0.000038540 14 1 0.000007713 -0.000429577 0.000123592 15 6 0.001435339 -0.001178077 0.000969482 16 6 -0.000523978 0.000323705 0.000114080 17 6 -0.000003367 0.000095252 -0.000190390 18 6 -0.000846021 0.000432015 0.000278507 19 6 0.002452127 0.000150839 0.001223733 20 6 0.000645024 -0.000151469 0.000472477 21 6 0.000178114 0.000377197 0.000349303 22 1 -0.000048017 0.000022688 -0.000003394 23 1 0.000067136 -0.000056758 0.000077197 24 8 -0.003992660 0.000697747 -0.002654442 25 6 0.002092722 -0.000815346 0.000263404 26 1 0.000406372 -0.000067835 -0.000156000 27 1 -0.000182791 -0.000148530 -0.000034828 28 1 -0.000252030 -0.000073143 -0.000035790 29 1 -0.000310052 0.000031430 0.000499710 30 1 -0.000024265 0.000047057 0.000028778 31 1 -0.000646829 -0.000467973 -0.000088742 32 1 0.000366374 -0.000698752 -0.000544585 33 1 0.000267583 0.000403123 0.000521203 34 8 -0.000115248 0.000688640 0.000662023 35 1 -0.000210514 -0.000501129 -0.000516099 36 8 0.000317970 0.000420684 0.000074672 37 1 -0.000370788 -0.000214480 -0.000490938 ------------------------------------------------------------------- Cartesian Forces: Max 0.039659698 RMS 0.005165770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041099710 RMS 0.003045153 Search for a saddle point. Step number 5 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02892 0.00033 0.00106 0.00300 0.00460 Eigenvalues --- 0.00486 0.00936 0.01082 0.01294 0.01439 Eigenvalues --- 0.01572 0.01600 0.01678 0.01717 0.01908 Eigenvalues --- 0.02092 0.02161 0.02236 0.02405 0.02455 Eigenvalues --- 0.02594 0.02629 0.02720 0.02771 0.02908 Eigenvalues --- 0.03121 0.03189 0.03494 0.03594 0.04056 Eigenvalues --- 0.04224 0.04376 0.04959 0.06055 0.07234 Eigenvalues --- 0.07803 0.08344 0.08702 0.08804 0.09046 Eigenvalues --- 0.09931 0.10775 0.10815 0.10995 0.11481 Eigenvalues --- 0.11790 0.11828 0.12005 0.12214 0.12704 Eigenvalues --- 0.13648 0.14727 0.15731 0.17688 0.18012 Eigenvalues --- 0.18238 0.18607 0.18845 0.19076 0.19157 Eigenvalues --- 0.19573 0.20007 0.20614 0.21636 0.22223 Eigenvalues --- 0.23964 0.27080 0.27362 0.29274 0.29642 Eigenvalues --- 0.30365 0.31964 0.32659 0.33183 0.33197 Eigenvalues --- 0.33331 0.33774 0.34000 0.34518 0.34586 Eigenvalues --- 0.34729 0.34913 0.34968 0.35223 0.35311 Eigenvalues --- 0.35461 0.36030 0.37906 0.38713 0.39239 Eigenvalues --- 0.39679 0.39932 0.41287 0.43395 0.44029 Eigenvalues --- 0.44880 0.46437 0.46816 0.48003 0.49470 Eigenvalues --- 0.49515 0.52410 0.91359 1.04456 2.06058 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D12 D16 1 -0.57254 0.51877 0.21111 -0.20334 -0.20088 D8 D49 D47 R37 D7 1 -0.20051 0.18047 -0.16928 0.16423 0.15733 RFO step: Lambda0=4.953352585D-05 Lambda=-4.12061518D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12219998 RMS(Int)= 0.00751691 Iteration 2 RMS(Cart)= 0.01009612 RMS(Int)= 0.00023623 Iteration 3 RMS(Cart)= 0.00013363 RMS(Int)= 0.00020256 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00020256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84908 -0.00116 0.00000 -0.00533 -0.00533 2.84375 R2 2.85049 -0.00001 0.00000 -0.00341 -0.00341 2.84708 R3 2.07080 -0.00057 0.00000 -0.00238 -0.00238 2.06842 R4 2.05963 0.00017 0.00000 0.00008 0.00008 2.05971 R5 2.64687 0.00005 0.00000 0.00131 0.00130 2.64817 R6 2.64752 -0.00031 0.00000 -0.00145 -0.00146 2.64606 R7 2.61399 -0.00043 0.00000 -0.00062 -0.00063 2.61336 R8 2.04825 -0.00026 0.00000 -0.00041 -0.00041 2.04784 R9 2.63802 0.00159 0.00000 -0.00202 -0.00202 2.63600 R10 2.04071 -0.00002 0.00000 0.00039 0.00039 2.04110 R11 2.64088 0.00073 0.00000 -0.00561 -0.00560 2.63528 R12 2.62191 0.04110 0.00000 0.07474 0.07474 2.69665 R13 2.61369 0.00001 0.00000 0.00180 0.00181 2.61550 R14 2.04107 -0.00002 0.00000 0.00026 0.00026 2.04132 R15 2.04059 0.00100 0.00000 0.00349 0.00349 2.04408 R16 2.33271 0.00497 0.00000 0.00527 0.00527 2.33798 R17 2.33256 0.00485 0.00000 0.00466 0.00466 2.33722 R18 2.78477 -0.00038 0.00000 -0.00372 -0.00372 2.78105 R19 2.01820 0.00051 0.00000 0.00167 0.00202 2.02021 R20 3.89430 0.00036 0.00000 -0.01109 -0.01109 3.88320 R21 3.87843 -0.00046 0.00000 0.05512 0.05497 3.93340 R22 2.63702 0.00005 0.00000 -0.00007 -0.00007 2.63695 R23 2.65325 -0.00073 0.00000 -0.00143 -0.00143 2.65181 R24 2.63705 0.00012 0.00000 0.00106 0.00106 2.63810 R25 2.04609 0.00004 0.00000 0.00016 0.00016 2.04624 R26 2.63030 0.00057 0.00000 0.00038 0.00038 2.63067 R27 2.04474 -0.00039 0.00000 -0.00126 -0.00126 2.04348 R28 2.64418 0.00038 0.00000 0.00204 0.00204 2.64623 R29 2.58224 0.00253 0.00000 0.00373 0.00373 2.58598 R30 2.61228 -0.00005 0.00000 -0.00176 -0.00176 2.61052 R31 2.04752 -0.00000 0.00000 -0.00011 -0.00011 2.04741 R32 2.04744 0.00000 0.00000 -0.00015 -0.00015 2.04729 R33 2.70468 -0.00080 0.00000 -0.00486 -0.00486 2.69983 R34 2.05542 0.00009 0.00000 -0.00003 -0.00003 2.05539 R35 2.06417 0.00001 0.00000 0.00000 0.00000 2.06418 R36 2.06592 -0.00026 0.00000 0.00033 0.00033 2.06625 R37 4.05847 0.00024 0.00000 0.04868 0.04865 4.10713 R38 1.82346 0.00016 0.00000 -0.00000 -0.00000 1.82346 R39 1.82449 -0.00005 0.00000 -0.00083 -0.00083 1.82367 A1 2.02755 -0.00235 0.00000 -0.01713 -0.01714 2.01041 A2 1.86627 0.00097 0.00000 0.00973 0.00967 1.87594 A3 1.89296 0.00060 0.00000 0.00103 0.00104 1.89401 A4 1.89753 0.00027 0.00000 -0.00337 -0.00336 1.89417 A5 1.90810 0.00101 0.00000 0.00824 0.00824 1.91634 A6 1.86462 -0.00039 0.00000 0.00293 0.00292 1.86754 A7 2.08553 0.00037 0.00000 -0.01009 -0.01005 2.07548 A8 2.13514 -0.00114 0.00000 0.00450 0.00454 2.13969 A9 2.06134 0.00078 0.00000 0.00596 0.00585 2.06719 A10 2.12201 -0.00044 0.00000 -0.00370 -0.00380 2.11821 A11 2.08479 0.00018 0.00000 0.00058 0.00063 2.08542 A12 2.07636 0.00026 0.00000 0.00314 0.00319 2.07955 A13 2.08110 0.00014 0.00000 -0.00504 -0.00513 2.07597 A14 2.11000 -0.00010 0.00000 0.00438 0.00443 2.11443 A15 2.09195 -0.00004 0.00000 0.00072 0.00076 2.09271 A16 2.09919 -0.00026 0.00000 0.01196 0.01189 2.11108 A17 2.09129 0.00032 0.00000 -0.00604 -0.00601 2.08529 A18 2.09270 -0.00006 0.00000 -0.00591 -0.00588 2.08682 A19 2.08854 -0.00020 0.00000 -0.00709 -0.00715 2.08138 A20 2.08779 0.00008 0.00000 0.00219 0.00222 2.09001 A21 2.10674 0.00012 0.00000 0.00491 0.00494 2.11168 A22 2.11384 -0.00001 0.00000 -0.00128 -0.00142 2.11242 A23 2.08578 -0.00049 0.00000 -0.00434 -0.00436 2.08141 A24 2.08289 0.00052 0.00000 0.00634 0.00632 2.08920 A25 2.07499 0.00051 0.00000 -0.00504 -0.00505 2.06994 A26 2.07586 0.00009 0.00000 -0.00627 -0.00627 2.06958 A27 2.13234 -0.00059 0.00000 0.01132 0.01132 2.14366 A28 2.12240 0.00006 0.00000 0.00607 0.00605 2.12846 A29 2.10076 -0.00004 0.00000 0.00147 0.00208 2.10284 A30 1.65583 -0.00013 0.00000 -0.00739 -0.00738 1.64845 A31 1.63292 0.00021 0.00000 -0.00802 -0.00805 1.62487 A32 2.05988 -0.00001 0.00000 -0.00774 -0.00840 2.05148 A33 1.65330 -0.00006 0.00000 0.00933 0.00933 1.66263 A34 1.65861 -0.00020 0.00000 -0.00333 -0.00321 1.65540 A35 1.41435 -0.00008 0.00000 0.00825 0.00832 1.42267 A36 2.13796 0.00052 0.00000 0.00473 0.00473 2.14269 A37 2.09380 -0.00047 0.00000 -0.00469 -0.00469 2.08911 A38 2.05140 -0.00005 0.00000 -0.00007 -0.00008 2.05133 A39 2.12312 0.00008 0.00000 0.00014 0.00014 2.12326 A40 2.09906 -0.00006 0.00000 -0.00003 -0.00003 2.09903 A41 2.06099 -0.00002 0.00000 -0.00010 -0.00010 2.06089 A42 2.08964 0.00021 0.00000 0.00001 0.00001 2.08965 A43 2.08635 -0.00048 0.00000 -0.00333 -0.00334 2.08301 A44 2.10717 0.00027 0.00000 0.00332 0.00332 2.11049 A45 2.08532 -0.00081 0.00000 -0.00138 -0.00138 2.08393 A46 2.16248 0.00158 0.00000 0.00632 0.00631 2.16879 A47 2.03484 -0.00077 0.00000 -0.00473 -0.00474 2.03010 A48 2.09595 0.00045 0.00000 0.00076 0.00076 2.09671 A49 2.07609 -0.00015 0.00000 -0.00007 -0.00007 2.07602 A50 2.11114 -0.00030 0.00000 -0.00069 -0.00069 2.11044 A51 2.12090 0.00013 0.00000 0.00057 0.00057 2.12147 A52 2.07949 -0.00007 0.00000 0.00018 0.00018 2.07968 A53 2.08276 -0.00006 0.00000 -0.00075 -0.00075 2.08202 A54 2.05149 0.00214 0.00000 0.00433 0.00433 2.05581 A55 1.85061 0.00002 0.00000 -0.00073 -0.00073 1.84988 A56 1.93497 -0.00010 0.00000 0.00214 0.00214 1.93710 A57 1.94348 0.00007 0.00000 -0.00149 -0.00149 1.94199 A58 1.91402 0.00013 0.00000 0.00017 0.00017 1.91419 A59 1.90842 -0.00024 0.00000 -0.00013 -0.00013 1.90829 A60 1.91134 0.00013 0.00000 0.00001 0.00001 1.91134 A61 1.79505 0.00009 0.00000 -0.01229 -0.01229 1.78276 A62 1.82671 -0.00036 0.00000 -0.02435 -0.02293 1.80378 A63 2.32532 -0.00026 0.00000 -0.04291 -0.04399 2.28134 A64 3.28875 0.00008 0.00000 -0.01541 -0.01543 3.27332 A65 2.84954 0.00024 0.00000 0.00060 0.00057 2.85011 D1 2.57279 -0.00024 0.00000 0.18539 0.18545 2.75823 D2 -0.62172 -0.00007 0.00000 0.19396 0.19397 -0.42776 D3 -1.58879 -0.00070 0.00000 0.17716 0.17716 -1.41163 D4 1.49989 -0.00053 0.00000 0.18573 0.18567 1.68556 D5 0.41629 -0.00036 0.00000 0.18604 0.18606 0.60235 D6 -2.77822 -0.00020 0.00000 0.19460 0.19458 -2.58364 D7 -3.02307 -0.00040 0.00000 -0.03321 -0.03319 -3.05626 D8 0.10007 -0.00008 0.00000 -0.04598 -0.04602 0.05405 D9 1.53919 -0.00025 0.00000 -0.04069 -0.04065 1.49854 D10 -1.31035 -0.00050 0.00000 -0.04130 -0.04122 -1.35157 D11 1.15518 -0.00026 0.00000 -0.03161 -0.03163 1.12354 D12 -2.00487 0.00005 0.00000 -0.04438 -0.04447 -2.04933 D13 -0.56575 -0.00012 0.00000 -0.03910 -0.03910 -0.60484 D14 2.86790 -0.00036 0.00000 -0.03970 -0.03967 2.82823 D15 -0.87446 -0.00051 0.00000 -0.03778 -0.03779 -0.91224 D16 2.24869 -0.00019 0.00000 -0.05055 -0.05062 2.19807 D17 -2.59538 -0.00036 0.00000 -0.04526 -0.04525 -2.64063 D18 0.83827 -0.00061 0.00000 -0.04586 -0.04582 0.79245 D19 3.11056 -0.00017 0.00000 -0.02181 -0.02185 3.08872 D20 -0.03973 -0.00015 0.00000 -0.01894 -0.01895 -0.05868 D21 0.01966 -0.00027 0.00000 -0.03000 -0.03000 -0.01034 D22 -3.13063 -0.00025 0.00000 -0.02713 -0.02710 3.12545 D23 -3.11621 0.00008 0.00000 0.01808 0.01805 -3.09815 D24 -0.01467 0.00052 0.00000 0.03931 0.03922 0.02455 D25 -0.02683 0.00023 0.00000 0.02607 0.02607 -0.00076 D26 3.07470 0.00068 0.00000 0.04730 0.04724 3.12194 D27 0.00197 0.00010 0.00000 0.00698 0.00702 0.00899 D28 3.12587 0.00020 0.00000 0.01101 0.01104 3.13691 D29 -3.13096 0.00008 0.00000 0.00414 0.00415 -3.12682 D30 -0.00707 0.00017 0.00000 0.00816 0.00816 0.00110 D31 -0.01712 0.00012 0.00000 0.02055 0.02057 0.00345 D32 3.12798 0.00009 0.00000 0.01971 0.01970 -3.13550 D33 -3.14120 0.00003 0.00000 0.01653 0.01657 -3.12463 D34 0.00390 -0.00000 0.00000 0.01569 0.01570 0.01960 D35 0.01009 -0.00016 0.00000 -0.02430 -0.02432 -0.01424 D36 -3.11497 -0.00028 0.00000 -0.02486 -0.02490 -3.13987 D37 -3.13502 -0.00012 0.00000 -0.02346 -0.02345 3.12472 D38 0.02311 -0.00025 0.00000 -0.02401 -0.02403 -0.00092 D39 0.12739 -0.00023 0.00000 0.02220 0.02221 0.14960 D40 -3.01388 -0.00029 0.00000 0.02036 0.02037 -2.99351 D41 -3.01071 -0.00026 0.00000 0.02133 0.02132 -2.98939 D42 0.13121 -0.00032 0.00000 0.01948 0.01948 0.15068 D43 0.01233 -0.00004 0.00000 0.00051 0.00048 0.01280 D44 -3.08927 -0.00046 0.00000 -0.02045 -0.02054 -3.10981 D45 3.13720 0.00008 0.00000 0.00104 0.00103 3.13823 D46 0.03560 -0.00033 0.00000 -0.01992 -0.01998 0.01562 D47 -0.00788 0.00005 0.00000 -0.00713 -0.00715 -0.01503 D48 3.14118 0.00006 0.00000 -0.00204 -0.00205 3.13913 D49 -3.13144 -0.00026 0.00000 0.00526 0.00522 -3.12622 D50 0.01762 -0.00025 0.00000 0.01035 0.01032 0.02793 D51 1.71444 -0.00014 0.00000 -0.00890 -0.00886 1.70558 D52 -1.41969 -0.00012 0.00000 -0.00381 -0.00376 -1.42345 D53 -1.70637 -0.00008 0.00000 0.00347 0.00346 -1.70291 D54 1.44269 -0.00007 0.00000 0.00856 0.00856 1.45124 D55 1.44727 0.00045 0.00000 0.23163 0.23142 1.67869 D56 -0.68780 0.00042 0.00000 0.22516 0.22500 -0.46280 D57 -2.74133 0.00043 0.00000 0.23416 0.23453 -2.50680 D58 -1.24787 -0.00033 0.00000 -0.09376 -0.09459 -1.34247 D59 0.88457 -0.00027 0.00000 -0.08919 -0.08999 0.79458 D60 -3.14003 0.00001 0.00000 0.00526 0.00527 -3.13475 D61 0.00725 -0.00006 0.00000 0.00423 0.00424 0.01149 D62 -0.00573 -0.00001 0.00000 0.00026 0.00027 -0.00546 D63 3.14155 -0.00008 0.00000 -0.00077 -0.00077 3.14078 D64 3.13342 0.00004 0.00000 -0.00175 -0.00174 3.13168 D65 -0.00050 0.00003 0.00000 -0.00217 -0.00216 -0.00266 D66 -0.00107 0.00005 0.00000 0.00307 0.00307 0.00200 D67 -3.13499 0.00004 0.00000 0.00265 0.00265 -3.13234 D68 0.00870 -0.00006 0.00000 -0.00200 -0.00200 0.00670 D69 -3.12584 -0.00015 0.00000 -0.00094 -0.00095 -3.12679 D70 -3.13846 0.00000 0.00000 -0.00099 -0.00099 -3.13944 D71 0.01019 -0.00008 0.00000 0.00007 0.00007 0.01026 D72 -0.00475 0.00009 0.00000 0.00046 0.00046 -0.00429 D73 -3.10948 -0.00007 0.00000 -0.00662 -0.00664 -3.11612 D74 3.12971 0.00017 0.00000 -0.00064 -0.00064 3.12907 D75 0.02498 0.00001 0.00000 -0.00772 -0.00773 0.01724 D76 -0.00188 -0.00005 0.00000 0.00280 0.00280 0.00092 D77 3.13832 -0.00004 0.00000 0.00071 0.00071 3.13904 D78 3.10550 0.00015 0.00000 0.00960 0.00957 3.11507 D79 -0.03748 0.00016 0.00000 0.00750 0.00748 -0.03000 D80 -0.42975 0.00221 0.00000 0.13461 0.13461 -0.29514 D81 2.74773 0.00205 0.00000 0.12766 0.12766 2.87538 D82 0.00486 -0.00003 0.00000 -0.00464 -0.00464 0.00021 D83 3.13875 -0.00001 0.00000 -0.00422 -0.00421 3.13454 D84 -3.13532 -0.00003 0.00000 -0.00250 -0.00251 -3.13783 D85 -0.00142 -0.00002 0.00000 -0.00208 -0.00208 -0.00351 D86 -2.88028 -0.00054 0.00000 -0.03052 -0.03052 -2.91080 D87 -0.80398 -0.00042 0.00000 -0.02959 -0.02959 -0.83358 D88 1.32872 -0.00029 0.00000 -0.02912 -0.02912 1.29960 D89 0.27286 0.00029 0.00000 0.12086 0.11941 0.39227 Item Value Threshold Converged? Maximum Force 0.041100 0.000450 NO RMS Force 0.003045 0.000300 NO Maximum Displacement 0.497549 0.001800 NO RMS Displacement 0.123942 0.001200 NO Predicted change in Energy=-3.039931D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200447 -0.108062 0.030310 2 6 0 0.155950 -0.102070 1.534488 3 6 0 1.021784 0.748784 2.234609 4 6 0 0.981079 0.840764 3.613874 5 6 0 0.063434 0.059088 4.315793 6 6 0 -0.800521 -0.807418 3.646863 7 6 0 -0.753664 -0.876134 2.265302 8 1 0 -1.440576 -1.523722 1.737274 9 1 0 -1.504620 -1.402592 4.209794 10 7 0 0.006526 0.150530 5.738728 11 8 0 0.660472 1.037071 6.301827 12 8 0 -0.695829 -0.659015 6.355992 13 1 0 1.652997 1.494547 4.150270 14 1 0 1.742784 1.344231 1.686934 15 6 0 -0.341321 -1.353267 -0.622244 16 6 0 -0.273353 -1.562585 -2.077362 17 6 0 0.276844 -0.623455 -2.950575 18 6 0 0.322108 -0.842663 -4.328538 19 6 0 -0.198536 -2.020319 -4.857666 20 6 0 -0.757068 -2.972907 -3.996548 21 6 0 -0.790281 -2.742022 -2.634954 22 1 0 -1.231540 -3.485353 -1.981914 23 1 0 -1.162312 -3.885758 -4.416461 24 8 0 -0.177272 -2.342983 -6.187352 25 6 0 0.067325 -1.292197 -7.123926 26 1 0 -0.190337 -1.695417 -8.100675 27 1 0 -0.557739 -0.422705 -6.908452 28 1 0 1.119637 -0.995239 -7.120941 29 1 0 0.769507 -0.095545 -4.969631 30 1 0 0.687632 0.302508 -2.568007 31 1 0 -0.767321 -2.134562 -0.029817 32 1 0 -0.382677 0.749709 -0.319341 33 1 0 1.230380 0.056381 -0.286215 34 8 0 -2.290051 -0.701317 -0.616462 35 1 0 -2.384628 -0.336292 -1.504668 36 8 0 1.375192 -2.454464 -0.205771 37 1 0 2.006317 -2.141255 -0.865233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504848 0.000000 3 C 2.503540 1.401353 0.000000 4 C 3.788349 2.427678 1.382928 0.000000 5 C 4.290929 2.787505 2.392790 1.394912 0.000000 6 C 3.817131 2.423732 2.781550 2.427280 1.394532 7 C 2.548617 1.400236 2.406972 2.788497 2.397249 8 H 2.758764 2.147350 3.387454 3.869992 3.378771 9 H 4.695865 3.406774 3.861670 3.400951 2.146285 10 N 5.717561 4.214471 3.696959 2.437453 1.427005 11 O 6.391782 4.927444 4.093399 2.714114 2.292866 12 O 6.412574 4.927739 4.681655 3.546909 2.292284 13 H 4.653206 3.410667 2.150430 1.080105 2.148174 14 H 2.689305 2.152457 1.083673 2.132316 3.373827 15 C 1.506611 2.542492 3.799774 4.950476 5.151969 16 C 2.604305 3.919549 5.060919 6.303955 6.604217 17 C 3.026077 4.516885 5.415173 6.762535 7.301473 18 C 4.421990 5.911951 6.789488 8.145556 8.695086 19 C 5.263860 6.683186 7.710867 9.019106 9.409830 20 C 5.033861 6.298227 7.472791 8.688139 8.886013 21 C 3.875941 5.024833 6.259548 7.417676 7.542409 22 H 4.183984 5.073146 6.386270 7.411060 7.341739 23 H 5.991817 7.174113 8.395593 9.561402 9.660047 24 O 6.617920 8.047331 9.051308 10.370248 10.777009 25 C 7.252792 8.740274 9.625942 10.985665 11.519252 26 H 8.293692 9.772156 10.689314 12.043052 12.542383 27 H 6.987150 8.479116 9.352157 10.709046 11.251740 28 H 7.264461 8.754594 9.517222 10.891574 11.533693 29 H 5.032236 6.532998 7.257934 8.637014 9.313515 30 H 2.675289 4.156542 4.834867 6.212205 6.916327 31 H 2.246529 2.725895 4.079486 5.018561 4.938277 32 H 1.094560 2.110055 2.914648 4.163929 4.707488 33 H 1.089951 2.120016 2.622497 3.985989 4.747657 34 O 2.640615 3.311888 4.604307 5.565433 5.517630 35 H 3.015105 3.968106 5.173318 6.238022 6.326697 36 O 2.634647 3.169986 4.042419 5.059994 5.336965 37 H 2.863047 3.652506 4.350937 5.477769 5.954774 6 7 8 9 10 6 C 0.000000 7 C 1.384063 0.000000 8 H 2.137590 1.081680 0.000000 9 H 1.080222 2.149917 2.476313 0.000000 10 N 2.438214 3.700894 4.572620 2.652054 0.000000 11 O 3.547601 4.685474 5.639788 3.875072 1.237207 12 O 2.715210 4.096856 4.757617 2.411061 1.236803 13 H 3.401795 3.868494 4.950019 4.285733 2.653384 14 H 3.865141 3.390690 4.285029 4.945250 4.566897 15 C 4.328290 2.955605 2.608591 4.970341 6.545561 16 C 5.797838 4.422741 3.989407 6.408583 8.006519 17 C 6.687357 5.322702 5.073061 7.419673 8.727892 18 C 8.054102 6.681102 6.353344 8.749490 10.121061 19 C 8.611650 7.235606 6.729228 9.181844 10.818419 20 C 7.944367 6.603577 5.953490 8.388609 10.252538 21 C 6.572977 5.243604 4.585141 7.011057 8.894959 22 H 6.248219 5.007517 4.209994 6.538326 8.623269 23 H 8.638533 7.339672 6.597355 8.983070 10.990253 24 O 9.972872 8.598327 8.066401 10.523631 12.185350 25 C 10.816564 9.434232 8.991565 11.442744 12.943455 26 H 11.796843 10.413550 9.918560 12.383890 13.963357 27 H 10.565113 9.187042 8.760150 11.201435 12.672732 28 H 10.939282 9.572095 9.235907 11.637793 12.958507 29 H 8.787248 7.434623 7.204634 9.546825 10.738326 30 H 6.486228 5.179518 5.138077 7.324747 8.335997 31 H 3.909014 2.617518 1.987212 4.365053 6.252727 32 H 4.281357 3.075935 3.243040 5.138504 6.100057 33 H 4.509968 3.363964 3.704760 5.461037 6.148709 34 O 4.517289 3.270414 2.634015 4.939781 6.810899 35 H 5.410141 4.142963 3.579304 5.879327 7.643389 36 O 4.721152 3.623445 3.545456 5.375589 6.632971 37 H 5.478729 4.360995 4.362965 6.215159 7.270746 11 12 13 14 15 11 O 0.000000 12 O 2.172371 0.000000 13 H 2.413211 3.875568 0.000000 14 H 4.750050 5.635595 2.469550 0.000000 15 C 7.393244 7.021641 5.904595 4.117317 0.000000 16 C 8.822757 8.492136 7.200019 5.165686 1.471666 17 C 9.408052 9.357326 7.536691 5.246642 2.517117 18 C 10.800581 10.734482 8.895167 6.556427 3.799667 19 C 11.602577 11.306925 9.845068 7.610566 4.290005 20 C 11.142076 10.608154 9.598812 7.562335 3.765900 21 C 9.810824 9.229569 8.364053 6.464720 2.486203 22 H 9.625611 8.820195 8.409734 6.755141 2.680854 23 H 11.934759 11.255008 10.500596 8.546567 4.635042 24 O 12.965576 12.666496 11.177787 8.904299 5.654810 25 C 13.639214 13.516342 11.721254 9.348218 6.514798 26 H 14.684087 14.502581 12.792943 10.429464 7.487776 27 H 13.346402 13.267267 11.439342 9.071667 6.358396 28 H 13.583513 13.602819 11.555246 9.134556 6.670506 29 H 11.328746 11.433917 9.299545 6.879687 4.659998 30 H 8.900240 9.081644 6.891163 4.505892 2.754329 31 H 7.224096 6.554457 6.041647 4.620592 1.069050 32 H 6.708994 6.829542 4.967512 2.982647 2.125081 33 H 6.684972 6.952768 4.682876 2.411314 2.137819 34 O 7.719475 7.152513 6.564387 5.074807 2.054902 35 H 8.491179 8.046500 7.185590 5.481424 2.447042 36 O 7.419600 7.111223 5.886166 4.259993 2.081466 37 H 7.954860 7.851415 6.204769 4.328004 2.488247 16 17 18 19 20 16 C 0.000000 17 C 1.395416 0.000000 18 C 2.437347 1.396024 0.000000 19 C 2.818724 2.411268 1.392093 0.000000 20 C 2.430280 2.771815 2.410970 1.400323 0.000000 21 C 1.403279 2.393052 2.777265 2.410697 1.381430 22 H 2.150411 3.376979 3.860606 3.388711 2.132246 23 H 3.414493 3.855206 3.386984 2.145551 1.083442 24 O 4.184528 3.693200 2.440395 1.368441 2.352146 25 C 5.065272 4.231782 2.842743 2.395158 3.644846 26 H 6.025350 5.281183 3.901129 3.259254 4.335553 27 H 4.971885 4.049892 2.757980 2.624333 3.875880 28 H 5.263079 4.270888 2.908066 2.812612 4.146688 29 H 3.406610 2.144293 1.081365 2.157406 3.399490 30 H 2.154716 1.082825 2.131781 3.379845 3.854378 31 H 2.182567 3.450298 4.618968 4.862580 4.054366 32 H 2.906767 3.040384 4.371044 5.320089 5.245940 33 H 2.844376 2.910364 4.239530 5.220406 5.185856 34 O 2.634973 3.470317 4.541241 4.909380 4.351453 35 H 2.507839 3.042457 3.944246 4.342527 3.976199 36 O 2.648774 3.477486 4.550176 4.930033 4.380103 37 H 2.645942 3.105389 4.064158 4.562403 4.258294 21 22 23 24 25 21 C 0.000000 22 H 1.083380 0.000000 23 H 2.149490 2.468225 0.000000 24 O 3.626919 4.483547 2.546864 0.000000 25 C 4.794617 5.739100 3.945749 1.428688 0.000000 26 H 5.597269 6.459660 4.394970 2.019980 1.087665 27 H 4.867863 5.839914 4.309091 2.086195 1.092315 28 H 5.179104 6.175621 4.569093 2.090448 1.093414 29 H 3.858432 4.941805 4.289946 2.725841 2.562425 30 H 3.384947 4.286562 4.937676 4.565778 4.866648 31 H 2.675121 2.418846 4.739762 6.189251 7.192538 32 H 4.209559 4.628225 6.235525 6.636300 7.118585 33 H 4.175009 4.634687 6.190667 6.523944 7.065808 34 O 3.238533 3.276547 5.084531 6.180107 6.946471 35 H 3.099520 3.387323 4.750926 5.552185 6.204989 36 O 3.266940 3.318504 5.120297 6.180767 7.135983 37 H 3.363598 3.679306 5.068996 5.756188 6.606953 26 27 28 29 30 26 H 0.000000 27 H 1.782183 0.000000 28 H 1.779370 1.785088 0.000000 29 H 3.644767 2.372265 2.358002 0.000000 30 H 5.947516 4.573439 4.753944 2.435764 0.000000 31 H 8.103364 7.091544 7.425814 5.560683 3.807704 32 H 8.158725 6.694892 7.180777 4.864893 2.530227 33 H 8.133450 6.876112 6.916043 4.708489 2.358332 34 O 7.836484 6.532049 7.349872 5.355179 3.699026 35 H 7.083039 5.704899 6.652564 4.691748 3.313236 36 O 8.084339 7.265687 7.072074 5.350301 3.695104 37 H 7.574673 6.785889 6.421327 4.749812 3.257353 31 32 33 34 35 31 H 0.000000 32 H 2.924175 0.000000 33 H 2.976035 1.756062 0.000000 34 O 2.171877 2.414919 3.616159 0.000000 35 H 2.832780 2.567529 3.834984 0.964934 0.000000 36 O 2.173399 3.656464 2.516304 4.083651 4.506665 37 H 2.896728 3.789850 2.401446 4.538071 4.790320 36 37 36 O 0.000000 37 H 0.965044 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.235703 -0.747512 -0.297382 2 6 0 1.711529 -0.485293 -0.164163 3 6 0 2.582609 -1.573308 -0.018452 4 6 0 3.952486 -1.395019 0.045905 5 6 0 4.468980 -0.101236 -0.025778 6 6 0 3.625540 1.001643 -0.156112 7 6 0 2.258026 0.802119 -0.231776 8 1 0 1.599117 1.649908 -0.362641 9 1 0 4.046618 1.994875 -0.211438 10 7 0 5.881207 0.095289 0.031970 11 8 0 6.619615 -0.896178 -0.017308 12 8 0 6.314471 1.249775 0.127506 13 1 0 4.620434 -2.235771 0.162556 14 1 0 2.176958 -2.575801 0.050829 15 6 0 -0.656641 0.411311 0.064182 16 6 0 -2.122811 0.286853 0.089796 17 6 0 -2.785962 -0.897689 -0.233122 18 6 0 -4.178881 -0.987527 -0.208850 19 6 0 -4.936653 0.127870 0.136972 20 6 0 -4.288153 1.325824 0.461407 21 6 0 -2.908762 1.396534 0.436324 22 1 0 -2.421407 2.332036 0.683371 23 1 0 -4.885153 2.190014 0.727138 24 8 0 -6.302650 0.136164 0.218295 25 6 0 -7.013872 -0.931240 -0.410959 26 1 0 -8.055777 -0.620498 -0.440738 27 1 0 -6.650543 -1.097695 -1.427539 28 1 0 -6.928623 -1.857611 0.163605 29 1 0 -4.653641 -1.928034 -0.452572 30 1 0 -2.222950 -1.780919 -0.507774 31 1 0 -0.235676 1.354196 0.340992 32 1 0 0.043347 -1.022790 -1.339151 33 1 0 -0.018501 -1.613775 0.313322 34 8 0 -0.572636 1.265761 -1.802763 35 1 0 -1.376236 0.928287 -2.216812 36 8 0 -0.418218 0.103209 2.108865 37 1 0 -0.989899 -0.653277 2.288359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1901987 0.0970482 0.0948170 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1562.9142754147 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.44D-06 NBF= 663 NBsUse= 658 1.00D-06 EigRej= 8.65D-07 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998632 0.052282 0.000552 -0.000058 Ang= 5.99 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23688300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1410. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2334 454. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1410. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2396 1768. Error on total polarization charges = 0.02512 SCF Done: E(RB3LYP) = -1012.36974431 A.U. after 16 cycles NFock= 16 Conv=0.15D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001308395 -0.002018441 -0.000553307 2 6 -0.000415051 0.000963559 0.000792913 3 6 -0.000022673 -0.000642193 0.000570836 4 6 -0.000041710 0.000119436 0.000329351 5 6 0.000816335 -0.000999777 -0.014646716 6 6 -0.000228578 0.000021465 0.000464499 7 6 0.000321046 0.001165706 -0.000944231 8 1 -0.000308250 0.000802837 0.002190617 9 1 -0.000046068 -0.000012213 -0.000053599 10 7 -0.000421793 0.000839278 0.016576624 11 8 -0.001994907 -0.003193229 -0.001012273 12 8 0.001925541 0.002879827 -0.000979233 13 1 -0.000156171 0.000229083 -0.000091415 14 1 -0.000152338 0.000095948 0.000034502 15 6 -0.000975538 0.000013646 -0.000732714 16 6 -0.000034718 0.000707303 0.000085163 17 6 -0.000066369 -0.000012862 -0.000098951 18 6 -0.000359434 0.000442351 0.000427007 19 6 0.002251217 -0.001005968 -0.000538475 20 6 0.000258584 -0.000024663 -0.000387466 21 6 -0.000286877 -0.000784121 -0.000653967 22 1 0.000141429 -0.000155388 0.000080564 23 1 0.000049908 -0.000066267 -0.000003632 24 8 -0.003245999 0.001152947 0.000572126 25 6 0.001610323 -0.000573439 -0.000135856 26 1 0.000301346 -0.000039962 -0.000080970 27 1 -0.000313296 -0.000107513 -0.000345193 28 1 -0.000196348 0.000121796 0.000176534 29 1 -0.000189712 0.000108643 0.000252573 30 1 -0.000007165 0.000022163 0.000133595 31 1 0.001459738 -0.000047233 -0.001628801 32 1 0.000016876 -0.000105639 -0.000062477 33 1 0.000371788 0.000028339 0.000087190 34 8 0.001107022 0.000486755 0.000259813 35 1 -0.000027504 -0.000494011 0.000059421 36 8 0.000262615 0.000396588 0.000364928 37 1 -0.000094873 -0.000314752 -0.000508981 ------------------------------------------------------------------- Cartesian Forces: Max 0.016576624 RMS 0.002266892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014596362 RMS 0.001416417 Search for a saddle point. Step number 6 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02922 0.00030 0.00094 0.00325 0.00470 Eigenvalues --- 0.00492 0.01041 0.01076 0.01294 0.01439 Eigenvalues --- 0.01573 0.01600 0.01685 0.01717 0.01908 Eigenvalues --- 0.02093 0.02161 0.02237 0.02406 0.02458 Eigenvalues --- 0.02594 0.02631 0.02720 0.02771 0.02945 Eigenvalues --- 0.03121 0.03189 0.03496 0.03607 0.04058 Eigenvalues --- 0.04222 0.04376 0.04958 0.06056 0.07240 Eigenvalues --- 0.07804 0.08349 0.08702 0.08804 0.09046 Eigenvalues --- 0.09945 0.10775 0.10818 0.11011 0.11499 Eigenvalues --- 0.11792 0.11829 0.12012 0.12231 0.12704 Eigenvalues --- 0.13648 0.14727 0.15741 0.17688 0.18088 Eigenvalues --- 0.18268 0.18618 0.18858 0.19088 0.19163 Eigenvalues --- 0.19573 0.20022 0.20641 0.21636 0.22223 Eigenvalues --- 0.23966 0.27087 0.27365 0.29277 0.29646 Eigenvalues --- 0.30399 0.31969 0.32659 0.33183 0.33197 Eigenvalues --- 0.33332 0.33775 0.34000 0.34517 0.34577 Eigenvalues --- 0.34727 0.34913 0.34968 0.35229 0.35311 Eigenvalues --- 0.35467 0.36030 0.37905 0.38716 0.39239 Eigenvalues --- 0.39721 0.39940 0.41288 0.43396 0.44029 Eigenvalues --- 0.44885 0.46442 0.46824 0.48003 0.49470 Eigenvalues --- 0.49515 0.52428 0.91360 1.04464 2.06122 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D12 D16 1 -0.57095 0.51992 0.20969 -0.20821 -0.20496 D8 D49 D47 R37 D7 1 -0.20453 0.17911 -0.16863 0.16588 0.15334 RFO step: Lambda0=6.354559589D-05 Lambda=-2.45882966D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11978371 RMS(Int)= 0.00821872 Iteration 2 RMS(Cart)= 0.01188055 RMS(Int)= 0.00050548 Iteration 3 RMS(Cart)= 0.00023672 RMS(Int)= 0.00044835 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00044835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84375 0.00326 0.00000 0.01241 0.01241 2.85617 R2 2.84708 0.00073 0.00000 -0.00832 -0.00832 2.83876 R3 2.06842 -0.00007 0.00000 -0.00074 -0.00074 2.06768 R4 2.05971 0.00033 0.00000 0.00230 0.00230 2.06201 R5 2.64817 0.00052 0.00000 0.00411 0.00412 2.65229 R6 2.64606 0.00049 0.00000 -0.00476 -0.00475 2.64131 R7 2.61336 0.00016 0.00000 0.00080 0.00080 2.61415 R8 2.04784 -0.00006 0.00000 0.00019 0.00019 2.04804 R9 2.63600 -0.00055 0.00000 -0.00618 -0.00618 2.62982 R10 2.04110 -0.00000 0.00000 0.00030 0.00030 2.04140 R11 2.63528 -0.00056 0.00000 -0.00869 -0.00870 2.62659 R12 2.69665 0.01460 0.00000 0.03186 0.03186 2.72851 R13 2.61550 0.00043 0.00000 0.00574 0.00574 2.62124 R14 2.04132 0.00001 0.00000 0.00023 0.00023 2.04155 R15 2.04408 -0.00136 0.00000 -0.00538 -0.00538 2.03870 R16 2.33798 -0.00380 0.00000 -0.01777 -0.01777 2.32021 R17 2.33722 -0.00347 0.00000 -0.01680 -0.01680 2.32042 R18 2.78105 0.00054 0.00000 0.00268 0.00268 2.78373 R19 2.02021 -0.00134 0.00000 -0.00560 -0.00467 2.01555 R20 3.88320 -0.00102 0.00000 0.05208 0.05208 3.93528 R21 3.93340 0.00027 0.00000 -0.03220 -0.03249 3.90091 R22 2.63695 -0.00022 0.00000 0.00010 0.00010 2.63706 R23 2.65181 0.00108 0.00000 0.00401 0.00400 2.65582 R24 2.63810 -0.00021 0.00000 -0.00066 -0.00066 2.63745 R25 2.04624 0.00006 0.00000 -0.00042 -0.00042 2.04582 R26 2.63067 0.00048 0.00000 0.00115 0.00115 2.63182 R27 2.04348 -0.00015 0.00000 -0.00066 -0.00066 2.04282 R28 2.64623 -0.00003 0.00000 0.00086 0.00086 2.64709 R29 2.58598 -0.00034 0.00000 -0.00756 -0.00756 2.57842 R30 2.61052 0.00027 0.00000 -0.00018 -0.00018 2.61035 R31 2.04741 0.00004 0.00000 0.00001 0.00001 2.04742 R32 2.04729 0.00010 0.00000 0.00037 0.00037 2.04767 R33 2.69983 0.00005 0.00000 -0.00225 -0.00225 2.69758 R34 2.05539 0.00002 0.00000 -0.00032 -0.00032 2.05507 R35 2.06418 0.00003 0.00000 0.00035 0.00035 2.06453 R36 2.06625 -0.00016 0.00000 -0.00020 -0.00020 2.06605 R37 4.10713 -0.00026 0.00000 -0.01857 -0.01874 4.08838 R38 1.82346 -0.00024 0.00000 -0.00141 -0.00141 1.82205 R39 1.82367 0.00018 0.00000 0.00012 0.00012 1.82379 A1 2.01041 0.00689 0.00000 0.05926 0.05927 2.06968 A2 1.87594 -0.00261 0.00000 -0.01349 -0.01397 1.86197 A3 1.89401 -0.00191 0.00000 -0.02110 -0.02082 1.87319 A4 1.89417 -0.00099 0.00000 -0.00437 -0.00465 1.88951 A5 1.91634 -0.00269 0.00000 -0.02377 -0.02354 1.89280 A6 1.86754 0.00099 0.00000 0.00025 -0.00006 1.86748 A7 2.07548 -0.00189 0.00000 -0.02441 -0.02438 2.05110 A8 2.13969 0.00365 0.00000 0.03526 0.03528 2.17496 A9 2.06719 -0.00177 0.00000 -0.01096 -0.01102 2.05618 A10 2.11821 0.00116 0.00000 0.00973 0.00966 2.12786 A11 2.08542 -0.00057 0.00000 -0.00169 -0.00166 2.08376 A12 2.07955 -0.00060 0.00000 -0.00802 -0.00799 2.07156 A13 2.07597 -0.00005 0.00000 -0.00596 -0.00605 2.06992 A14 2.11443 -0.00006 0.00000 0.00100 0.00104 2.11547 A15 2.09271 0.00011 0.00000 0.00488 0.00492 2.09762 A16 2.11108 -0.00035 0.00000 0.00336 0.00328 2.11436 A17 2.08529 0.00031 0.00000 -0.00105 -0.00101 2.08427 A18 2.08682 0.00004 0.00000 -0.00231 -0.00227 2.08455 A19 2.08138 0.00036 0.00000 0.00017 0.00009 2.08147 A20 2.09001 -0.00012 0.00000 0.00267 0.00271 2.09271 A21 2.11168 -0.00024 0.00000 -0.00279 -0.00275 2.10893 A22 2.11242 0.00064 0.00000 0.00391 0.00384 2.11625 A23 2.08141 0.00151 0.00000 0.02233 0.02235 2.10376 A24 2.08920 -0.00216 0.00000 -0.02608 -0.02607 2.06313 A25 2.06994 0.00051 0.00000 -0.00261 -0.00261 2.06734 A26 2.06958 0.00080 0.00000 -0.00115 -0.00115 2.06843 A27 2.14366 -0.00131 0.00000 0.00376 0.00376 2.14741 A28 2.12846 -0.00082 0.00000 -0.01733 -0.01746 2.11099 A29 2.10284 0.00084 0.00000 0.02660 0.02715 2.13000 A30 1.64845 -0.00030 0.00000 -0.02447 -0.02437 1.62408 A31 1.62487 0.00008 0.00000 0.00811 0.00813 1.63300 A32 2.05148 -0.00003 0.00000 -0.00849 -0.00929 2.04220 A33 1.66263 0.00036 0.00000 0.00443 0.00403 1.66666 A34 1.65540 -0.00012 0.00000 0.01397 0.01422 1.66962 A35 1.42267 0.00026 0.00000 -0.00187 -0.00136 1.42131 A36 2.14269 -0.00112 0.00000 -0.00317 -0.00318 2.13951 A37 2.08911 0.00133 0.00000 0.00516 0.00515 2.09425 A38 2.05133 -0.00021 0.00000 -0.00191 -0.00191 2.04942 A39 2.12326 0.00025 0.00000 0.00200 0.00200 2.12526 A40 2.09903 -0.00025 0.00000 -0.00119 -0.00119 2.09784 A41 2.06089 -0.00000 0.00000 -0.00081 -0.00081 2.06008 A42 2.08965 0.00014 0.00000 -0.00021 -0.00020 2.08945 A43 2.08301 -0.00030 0.00000 -0.00188 -0.00188 2.08113 A44 2.11049 0.00016 0.00000 0.00211 0.00211 2.11260 A45 2.08393 -0.00016 0.00000 -0.00061 -0.00062 2.08331 A46 2.16879 0.00090 0.00000 0.00514 0.00512 2.17392 A47 2.03010 -0.00074 0.00000 -0.00426 -0.00428 2.02582 A48 2.09671 0.00012 0.00000 0.00081 0.00082 2.09753 A49 2.07602 -0.00006 0.00000 -0.00065 -0.00066 2.07537 A50 2.11044 -0.00007 0.00000 -0.00015 -0.00016 2.11029 A51 2.12147 -0.00014 0.00000 -0.00008 -0.00008 2.12139 A52 2.07968 0.00007 0.00000 0.00011 0.00011 2.07979 A53 2.08202 0.00007 0.00000 -0.00001 -0.00001 2.08201 A54 2.05581 0.00167 0.00000 0.00462 0.00462 2.06043 A55 1.84988 0.00004 0.00000 -0.00032 -0.00032 1.84956 A56 1.93710 0.00015 0.00000 0.00246 0.00246 1.93956 A57 1.94199 -0.00002 0.00000 -0.00183 -0.00183 1.94016 A58 1.91419 -0.00015 0.00000 -0.00244 -0.00244 1.91175 A59 1.90829 -0.00008 0.00000 0.00196 0.00196 1.91025 A60 1.91134 0.00005 0.00000 0.00014 0.00014 1.91149 A61 1.78276 -0.00015 0.00000 -0.01729 -0.01729 1.76547 A62 1.80378 0.00008 0.00000 -0.00876 -0.00473 1.79905 A63 2.28134 -0.00033 0.00000 -0.03718 -0.04053 2.24081 A64 3.27332 -0.00022 0.00000 -0.01637 -0.01625 3.25707 A65 2.85011 0.00011 0.00000 -0.00577 -0.00598 2.84413 D1 2.75823 -0.00136 0.00000 0.04604 0.04601 2.80424 D2 -0.42776 -0.00149 0.00000 0.04264 0.04263 -0.38513 D3 -1.41163 -0.00006 0.00000 0.06906 0.06895 -1.34268 D4 1.68556 -0.00020 0.00000 0.06566 0.06557 1.75114 D5 0.60235 -0.00123 0.00000 0.05162 0.05173 0.65408 D6 -2.58364 -0.00136 0.00000 0.04822 0.04835 -2.53529 D7 -3.05626 -0.00015 0.00000 -0.07865 -0.07850 -3.13476 D8 0.05405 -0.00037 0.00000 -0.04873 -0.04841 0.00564 D9 1.49854 -0.00024 0.00000 -0.06509 -0.06516 1.43338 D10 -1.35157 -0.00036 0.00000 -0.05931 -0.05918 -1.41075 D11 1.12354 -0.00064 0.00000 -0.09747 -0.09751 1.02603 D12 -2.04933 -0.00087 0.00000 -0.06756 -0.06742 -2.11675 D13 -0.60484 -0.00074 0.00000 -0.08391 -0.08417 -0.68901 D14 2.82823 -0.00085 0.00000 -0.07814 -0.07819 2.75004 D15 -0.91224 0.00023 0.00000 -0.08207 -0.08214 -0.99438 D16 2.19807 0.00000 0.00000 -0.05215 -0.05205 2.14602 D17 -2.64063 0.00013 0.00000 -0.06851 -0.06879 -2.70942 D18 0.79245 0.00002 0.00000 -0.06274 -0.06282 0.72963 D19 3.08872 0.00041 0.00000 0.01852 0.01864 3.10735 D20 -0.05868 0.00023 0.00000 0.02121 0.02128 -0.03740 D21 -0.01034 0.00039 0.00000 0.02057 0.02055 0.01021 D22 3.12545 0.00022 0.00000 0.02326 0.02319 -3.13454 D23 -3.09815 -0.00018 0.00000 -0.01849 -0.01846 -3.11661 D24 0.02455 -0.00037 0.00000 -0.00870 -0.00851 0.01604 D25 -0.00076 -0.00032 0.00000 -0.02221 -0.02217 -0.02293 D26 3.12194 -0.00051 0.00000 -0.01242 -0.01222 3.10972 D27 0.00899 -0.00010 0.00000 0.00258 0.00250 0.01149 D28 3.13691 -0.00009 0.00000 -0.00402 -0.00407 3.13284 D29 -3.12682 0.00007 0.00000 -0.00013 -0.00015 -3.12696 D30 0.00110 0.00008 0.00000 -0.00673 -0.00671 -0.00561 D31 0.00345 -0.00026 0.00000 -0.02480 -0.02483 -0.02137 D32 -3.13550 -0.00021 0.00000 -0.02587 -0.02585 3.12184 D33 -3.12463 -0.00027 0.00000 -0.01826 -0.01830 3.14025 D34 0.01960 -0.00022 0.00000 -0.01933 -0.01932 0.00028 D35 -0.01424 0.00034 0.00000 0.02327 0.02335 0.00911 D36 -3.13987 0.00022 0.00000 0.01958 0.01971 -3.12016 D37 3.12472 0.00029 0.00000 0.02435 0.02437 -3.13410 D38 -0.00092 0.00017 0.00000 0.02065 0.02073 0.01981 D39 0.14960 -0.00040 0.00000 0.03400 0.03397 0.18357 D40 -2.99351 -0.00039 0.00000 0.03477 0.03474 -2.95877 D41 -2.98939 -0.00035 0.00000 0.03293 0.03296 -2.95643 D42 0.15068 -0.00034 0.00000 0.03370 0.03373 0.18441 D43 0.01280 -0.00004 0.00000 0.00071 0.00082 0.01362 D44 -3.10981 0.00011 0.00000 -0.00965 -0.00941 -3.11923 D45 3.13823 0.00009 0.00000 0.00450 0.00454 -3.14041 D46 0.01562 0.00024 0.00000 -0.00585 -0.00569 0.00993 D47 -0.01503 -0.00007 0.00000 0.01776 0.01758 0.00255 D48 3.13913 -0.00013 0.00000 0.01038 0.01019 -3.13387 D49 -3.12622 0.00013 0.00000 -0.01193 -0.01169 -3.13791 D50 0.02793 0.00007 0.00000 -0.01930 -0.01908 0.00886 D51 1.70558 -0.00035 0.00000 -0.01183 -0.01190 1.69369 D52 -1.42345 -0.00041 0.00000 -0.01921 -0.01928 -1.44273 D53 -1.70291 0.00004 0.00000 0.00196 0.00198 -1.70093 D54 1.45124 -0.00002 0.00000 -0.00542 -0.00540 1.44584 D55 1.67869 -0.00032 0.00000 0.24122 0.24094 1.91963 D56 -0.46280 0.00050 0.00000 0.26205 0.26181 -0.20099 D57 -2.50680 0.00057 0.00000 0.27122 0.27173 -2.23507 D58 -1.34247 0.00030 0.00000 -0.13646 -0.13742 -1.47988 D59 0.79458 -0.00053 0.00000 -0.15123 -0.15212 0.64246 D60 -3.13475 -0.00007 0.00000 -0.00653 -0.00650 -3.14126 D61 0.01149 -0.00008 0.00000 -0.00643 -0.00641 0.00507 D62 -0.00546 0.00000 0.00000 0.00075 0.00075 -0.00471 D63 3.14078 -0.00001 0.00000 0.00085 0.00084 -3.14157 D64 3.13168 0.00002 0.00000 0.00491 0.00493 3.13661 D65 -0.00266 -0.00005 0.00000 0.00095 0.00096 -0.00170 D66 0.00200 -0.00002 0.00000 -0.00207 -0.00207 -0.00007 D67 -3.13234 -0.00010 0.00000 -0.00603 -0.00603 -3.13838 D68 0.00670 -0.00002 0.00000 -0.00039 -0.00040 0.00631 D69 -3.12679 -0.00011 0.00000 -0.00498 -0.00499 -3.13178 D70 -3.13944 -0.00000 0.00000 -0.00049 -0.00049 -3.13993 D71 0.01026 -0.00010 0.00000 -0.00508 -0.00508 0.00518 D72 -0.00429 0.00006 0.00000 0.00129 0.00129 -0.00300 D73 -3.11612 -0.00013 0.00000 -0.01022 -0.01025 -3.12637 D74 3.12907 0.00015 0.00000 0.00594 0.00595 3.13502 D75 0.01724 -0.00004 0.00000 -0.00557 -0.00559 0.01165 D76 0.00092 -0.00008 0.00000 -0.00258 -0.00258 -0.00166 D77 3.13904 -0.00001 0.00000 0.00036 0.00037 3.13941 D78 3.11507 0.00012 0.00000 0.00819 0.00816 3.12323 D79 -0.03000 0.00019 0.00000 0.01113 0.01110 -0.01890 D80 -0.29514 0.00141 0.00000 0.12645 0.12645 -0.16868 D81 2.87538 0.00122 0.00000 0.11521 0.11521 2.99059 D82 0.00021 0.00006 0.00000 0.00301 0.00301 0.00322 D83 3.13454 0.00013 0.00000 0.00698 0.00698 3.14153 D84 -3.13783 -0.00000 0.00000 0.00001 0.00000 -3.13783 D85 -0.00351 0.00007 0.00000 0.00398 0.00398 0.00047 D86 -2.91080 -0.00066 0.00000 -0.05002 -0.05002 -2.96082 D87 -0.83358 -0.00073 0.00000 -0.05181 -0.05181 -0.88539 D88 1.29960 -0.00057 0.00000 -0.05119 -0.05119 1.24841 D89 0.39227 0.00059 0.00000 0.20229 0.19998 0.59225 Item Value Threshold Converged? Maximum Force 0.014596 0.000450 NO RMS Force 0.001416 0.000300 NO Maximum Displacement 0.517912 0.001800 NO RMS Displacement 0.125291 0.001200 NO Predicted change in Energy=-1.725804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198057 -0.259285 0.051474 2 6 0 0.126289 -0.172728 1.558703 3 6 0 0.979003 0.741162 2.197126 4 6 0 0.960815 0.923503 3.568284 5 6 0 0.077219 0.164308 4.329561 6 6 0 -0.790816 -0.742109 3.732208 7 6 0 -0.765570 -0.897693 2.354090 8 1 0 -1.460985 -1.590325 1.906271 9 1 0 -1.482292 -1.306771 4.340612 10 7 0 0.060654 0.322526 5.764634 11 8 0 0.684529 1.258314 6.257157 12 8 0 -0.576995 -0.484029 6.435929 13 1 0 1.627906 1.624380 4.048627 14 1 0 1.676172 1.321683 1.604236 15 6 0 -0.344498 -1.486130 -0.624631 16 6 0 -0.293465 -1.628863 -2.089897 17 6 0 0.254871 -0.651596 -2.921530 18 6 0 0.294028 -0.804401 -4.308264 19 6 0 -0.231433 -1.954943 -4.891152 20 6 0 -0.789668 -2.945783 -4.073357 21 6 0 -0.815445 -2.781203 -2.702101 22 1 0 -1.250809 -3.556788 -2.083177 23 1 0 -1.198176 -3.836907 -4.534740 24 8 0 -0.229905 -2.213761 -6.230819 25 6 0 0.152833 -1.162355 -7.117279 26 1 0 -0.091705 -1.510778 -8.118004 27 1 0 -0.402004 -0.245755 -6.903842 28 1 0 1.225925 -0.963118 -7.053267 29 1 0 0.736685 -0.025380 -4.913055 30 1 0 0.669609 0.254071 -2.497516 31 1 0 -0.780245 -2.289370 -0.074608 32 1 0 -0.336315 0.612027 -0.338991 33 1 0 1.245676 -0.144022 -0.231118 34 8 0 -2.306058 -0.789853 -0.560393 35 1 0 -2.470910 -0.610359 -1.493270 36 8 0 1.353525 -2.599368 -0.252294 37 1 0 1.934270 -2.364005 -0.986308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511417 0.000000 3 C 2.492909 1.403531 0.000000 4 C 3.787973 2.436508 1.383349 0.000000 5 C 4.300704 2.791711 2.386054 1.391640 0.000000 6 C 3.841717 2.426808 2.772874 2.422673 1.389930 7 C 2.576467 1.397723 2.398754 2.787729 2.395960 8 H 2.822120 2.156346 3.387325 3.866101 3.364096 9 H 4.724141 3.407727 3.853121 3.396967 2.143891 10 N 5.744352 4.235497 3.707524 2.448553 1.443863 11 O 6.407048 4.943175 4.103415 2.723687 2.298109 12 O 6.435253 4.937495 4.678641 3.545334 2.298940 13 H 4.644340 3.418212 2.151559 1.080263 2.148340 14 H 2.663711 2.153479 1.083774 2.127855 3.365050 15 C 1.502209 2.591064 3.830770 5.009063 5.238875 16 C 2.588978 3.950798 5.061102 6.332678 6.675500 17 C 2.999315 4.507587 5.353950 6.715429 7.299012 18 C 4.394733 5.903258 6.721462 8.091370 8.694678 19 C 5.243021 6.701111 7.679702 9.014931 9.466152 20 C 5.020667 6.344203 7.486035 8.742439 9.001843 21 C 3.869035 5.083843 6.295199 7.496512 7.675751 22 H 4.186821 5.158639 6.462618 7.543428 7.532159 23 H 5.981823 7.232597 8.427149 9.642704 9.808780 24 O 6.593203 8.060356 9.012396 10.357735 10.829181 25 C 7.225552 8.732281 9.542750 10.917184 11.523710 26 H 8.269859 9.771211 10.612236 11.983441 12.560904 27 H 6.981166 8.479334 9.257905 10.624964 11.251095 28 H 7.213130 8.717795 9.409320 10.791060 11.496060 29 H 4.999138 6.502149 7.155486 8.537197 9.268054 30 H 2.642583 4.114640 4.729973 6.109572 6.853317 31 H 2.257036 2.823062 4.176105 5.159894 5.113949 32 H 1.094167 2.105015 2.859830 4.128724 4.708167 33 H 1.091168 2.111234 2.598275 3.956793 4.718066 34 O 2.631819 3.284467 4.554069 5.536607 5.522868 35 H 3.103688 4.031316 5.229487 6.304666 6.403002 36 O 2.627426 3.267170 4.159214 5.211685 5.500932 37 H 2.919122 3.814128 4.548499 5.700845 6.172476 6 7 8 9 10 6 C 0.000000 7 C 1.387102 0.000000 8 H 2.121943 1.078834 0.000000 9 H 1.080342 2.151117 2.450892 0.000000 10 N 2.447285 3.715291 4.567422 2.657655 0.000000 11 O 3.543121 4.688826 5.625672 3.866254 1.227802 12 O 2.724415 4.107078 4.745854 2.426277 1.227911 13 H 3.398618 3.867950 4.946238 4.283717 2.663791 14 H 3.856622 3.383788 4.291011 4.936843 4.573524 15 C 4.442388 3.065345 2.768189 5.097096 6.652675 16 C 5.910211 4.528412 4.163406 6.547404 8.101047 17 C 6.736013 5.379036 5.208938 7.495712 8.742772 18 C 8.113566 6.746734 6.505244 8.843684 10.138427 19 C 8.726180 7.341431 6.917349 9.338643 10.900365 20 C 8.110673 6.745912 6.167972 8.600056 10.401488 21 C 6.749729 5.395847 4.803334 7.226234 9.060148 22 H 6.477091 5.195727 4.452735 6.810377 8.851957 23 H 8.836636 7.502140 6.826626 9.233319 11.178668 24 O 10.086738 8.701703 8.253270 10.683926 12.264096 25 C 10.898553 9.519472 9.176712 11.574877 12.967538 26 H 11.895677 10.511647 10.117675 12.537642 14.003994 27 H 10.654722 9.287977 8.974821 11.345948 12.689652 28 H 10.974632 9.616065 9.374764 11.716357 12.934810 29 H 8.808378 7.471887 7.333622 9.601884 10.704723 30 H 6.475698 5.188871 5.228247 7.336682 8.284843 31 H 4.109255 2.799206 2.208156 4.577395 6.451810 32 H 4.314500 3.117082 3.340126 5.185917 6.123367 33 H 4.495882 3.361016 3.739818 5.449267 6.129517 34 O 4.552434 3.298324 2.727515 4.996563 6.844317 35 H 5.490510 4.218166 3.679289 5.957897 7.743143 36 O 4.891203 3.765568 3.687688 5.550446 6.812664 37 H 5.685159 4.538443 4.526959 6.416130 7.503539 11 12 13 14 15 11 O 0.000000 12 O 2.158509 0.000000 13 H 2.429315 3.873782 0.000000 14 H 4.757841 5.628732 2.463535 0.000000 15 C 7.479965 7.135109 5.950210 4.115188 0.000000 16 C 8.886258 8.607017 7.208102 5.121700 1.473085 17 C 9.385130 9.395857 7.459785 5.137751 2.516234 18 C 10.771974 10.784202 8.804308 6.433367 3.800213 19 C 11.638248 11.427413 9.807566 7.520991 4.293690 20 C 11.250209 10.795858 9.627963 7.518424 3.771269 21 C 9.941626 9.425363 8.423269 6.448749 2.492968 22 H 9.823030 9.081357 8.528220 6.779654 2.690052 23 H 12.081842 11.488396 10.558721 8.518213 4.641537 24 O 12.993885 12.789017 11.128783 8.804577 5.654372 25 C 13.602128 13.589784 11.602552 9.195425 6.519712 26 H 14.660002 14.598174 12.681214 10.279600 7.497676 27 H 13.291151 13.343047 11.294889 8.897363 6.400807 28 H 13.505379 13.617579 11.406524 8.965233 6.638308 29 H 11.243853 11.433965 9.155748 6.721034 4.657609 30 H 8.812095 9.050152 6.756335 4.356298 2.750347 31 H 7.404247 6.759265 6.173953 4.678910 1.066581 32 H 6.705892 6.867227 4.912659 2.886148 2.117527 33 H 6.661767 6.920061 4.646457 2.387916 2.117725 34 O 7.721243 7.213301 6.522856 5.000235 2.082461 35 H 8.574256 8.153226 7.246170 5.525000 2.458279 36 O 7.596198 7.275568 6.034340 4.350338 2.064271 37 H 8.194561 8.057938 6.430524 4.512408 2.468656 16 17 18 19 20 16 C 0.000000 17 C 1.395470 0.000000 18 C 2.438450 1.395677 0.000000 19 C 2.820852 2.411352 1.392701 0.000000 20 C 2.431997 2.771472 2.411451 1.400778 0.000000 21 C 1.405398 2.393522 2.778207 2.411580 1.381337 22 H 2.152544 3.377876 3.861757 3.389654 2.132321 23 H 3.416316 3.854867 3.387338 2.145556 1.083446 24 O 4.182509 3.691444 2.440700 1.364440 2.346026 25 C 5.068667 4.227954 2.835248 2.394055 3.651628 26 H 6.032638 5.278414 3.893825 3.260273 4.348053 27 H 5.009874 4.056476 2.744735 2.646004 3.930914 28 H 5.233241 4.255731 2.903216 2.789687 4.107730 29 H 3.406257 2.142537 1.081014 2.158923 3.400530 30 H 2.153858 1.082603 2.130783 3.379514 3.853807 31 H 2.175916 3.443650 4.613354 4.859232 4.052278 32 H 2.844134 2.935260 4.261306 5.227094 5.177744 33 H 2.833508 2.911640 4.238497 5.213177 5.172552 34 O 2.663428 3.486034 4.561490 4.941354 4.391855 35 H 2.476809 3.077581 3.950535 4.285880 3.864923 36 O 2.651648 3.482194 4.560190 4.944328 4.394747 37 H 2.592517 3.081852 4.019721 4.483906 4.157906 21 22 23 24 25 21 C 0.000000 22 H 1.083578 0.000000 23 H 2.149316 2.468075 0.000000 24 O 3.621698 4.477600 2.539457 0.000000 25 C 4.801252 5.748539 3.955751 1.427499 0.000000 26 H 5.609793 6.476791 4.413042 2.018601 1.087496 27 H 4.924840 5.909503 4.375261 2.087013 1.092500 28 H 5.138605 6.128877 4.525253 2.088053 1.093306 29 H 3.859013 4.942589 4.291218 2.731265 2.547980 30 H 3.385281 4.287462 4.937105 4.564742 4.859582 31 H 2.673361 2.421184 4.739442 6.181224 7.193053 32 H 4.162675 4.610586 6.175769 6.535292 7.023738 33 H 4.160373 4.616225 6.175029 6.515948 7.046313 34 O 3.282425 3.329918 5.129071 6.204164 7.012678 35 H 2.985700 3.243159 4.613133 5.480636 6.230426 36 O 3.277049 3.324356 5.136343 6.196669 7.115805 37 H 3.267864 3.573595 4.957119 5.675485 6.496637 26 27 28 29 30 26 H 0.000000 27 H 1.780662 0.000000 28 H 1.780377 1.785242 0.000000 29 H 3.628269 2.303999 2.387303 0.000000 30 H 5.940049 4.562225 4.748253 2.432575 0.000000 31 H 8.110272 7.138478 7.381419 5.553133 3.800217 32 H 8.067167 6.620980 7.071293 4.741274 2.408162 33 H 8.115392 6.873896 6.871174 4.711017 2.372107 34 O 7.908260 6.645360 7.393398 5.365479 3.700921 35 H 7.096370 5.804102 6.686149 4.725018 3.408608 36 O 8.071128 7.270795 6.996201 5.359906 3.694709 37 H 7.462819 6.705399 6.266756 4.724693 3.276803 31 32 33 34 35 31 H 0.000000 32 H 2.947045 0.000000 33 H 2.954889 1.756685 0.000000 34 O 2.193773 2.427791 3.624959 0.000000 35 H 2.773090 2.717183 3.952659 0.964186 0.000000 36 O 2.163480 3.629894 2.457805 4.094119 4.485809 37 H 2.864500 3.798861 2.443931 4.543098 4.768428 36 37 36 O 0.000000 37 H 0.965110 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.226789 -0.625641 -0.156236 2 6 0 1.718692 -0.389811 -0.101529 3 6 0 2.548420 -1.513811 0.032913 4 6 0 3.927483 -1.406743 0.052292 5 6 0 4.498945 -0.142112 -0.051638 6 6 0 3.710533 0.993177 -0.198032 7 6 0 2.330159 0.860491 -0.229907 8 1 0 1.735320 1.750280 -0.365270 9 1 0 4.175996 1.963086 -0.296819 10 7 0 5.935869 -0.007425 -0.008617 11 8 0 6.620970 -1.023930 -0.078284 12 8 0 6.416262 1.117844 0.095094 13 1 0 4.555077 -2.278827 0.164379 14 1 0 2.101460 -2.496578 0.127588 15 6 0 -0.693895 0.523450 0.141359 16 6 0 -2.156407 0.349843 0.111373 17 6 0 -2.762289 -0.871316 -0.186979 18 6 0 -4.150183 -1.016532 -0.210985 19 6 0 -4.963919 0.080493 0.061020 20 6 0 -4.374554 1.315820 0.359003 21 6 0 -2.999129 1.441014 0.383973 22 1 0 -2.558536 2.403369 0.616120 23 1 0 -5.014573 2.164813 0.567433 24 8 0 -6.327780 0.046323 0.081298 25 6 0 -6.977008 -1.131804 -0.396482 26 1 0 -8.033142 -0.882916 -0.469165 27 1 0 -6.600291 -1.417100 -1.381493 28 1 0 -6.846310 -1.964480 0.299857 29 1 0 -4.576053 -1.983788 -0.438234 30 1 0 -2.155822 -1.741436 -0.404048 31 1 0 -0.326313 1.495000 0.383368 32 1 0 0.003416 -0.992175 -1.162695 33 1 0 0.000556 -1.437757 0.536538 34 8 0 -0.544343 1.288382 -1.789744 35 1 0 -1.426915 1.104938 -2.131897 36 8 0 -0.505635 0.312467 2.186172 37 1 0 -1.162568 -0.362230 2.397501 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1691266 0.0959881 0.0937020 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1558.1872018575 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.35D-06 NBF= 663 NBsUse= 658 1.00D-06 EigRej= 9.16D-07 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999840 0.017840 0.001221 -0.000017 Ang= 2.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 24179763. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1964 1206. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1616. Iteration 1 A^-1*A deviation from orthogonality is 4.09D-14 for 1943 1909. Error on total polarization charges = 0.02538 SCF Done: E(RB3LYP) = -1012.37034037 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0039 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675341 0.001868021 0.001361658 2 6 0.000594268 0.001074734 -0.000838751 3 6 0.000982849 0.000453474 0.000324193 4 6 0.000508555 -0.000253079 -0.001065010 5 6 -0.000367701 -0.000656155 -0.005995148 6 6 0.000105249 -0.000631606 -0.000526425 7 6 -0.000542122 -0.001044009 0.000166559 8 1 -0.000621425 -0.000531789 -0.002545979 9 1 0.000199289 -0.000263958 -0.000048619 10 7 -0.000558050 0.000436507 0.001949262 11 8 0.003791516 0.004661623 0.002410904 12 8 -0.003580623 -0.003964355 0.003116434 13 1 -0.000109376 0.000073143 -0.000107554 14 1 0.000051399 -0.000322576 -0.000273440 15 6 0.001521350 -0.002351454 0.001550035 16 6 -0.000420635 0.000435591 -0.000411278 17 6 0.000020689 -0.000011523 -0.000186709 18 6 -0.000236763 0.000182323 0.000361437 19 6 0.001419779 -0.000694517 0.000905268 20 6 0.000263849 0.000040667 0.000080711 21 6 0.000007052 0.000296142 0.000708779 22 1 0.000020412 -0.000069677 0.000107186 23 1 0.000069388 -0.000052778 0.000026812 24 8 -0.002200211 0.000736715 -0.000979972 25 6 0.000925452 -0.000140479 -0.000361004 26 1 0.000338346 -0.000150036 -0.000038068 27 1 -0.000300769 -0.000166215 -0.000358774 28 1 -0.000115375 0.000179540 0.000221100 29 1 0.000008517 -0.000006209 0.000161750 30 1 -0.000056070 0.000003499 -0.000073531 31 1 -0.000740321 0.000109093 0.001865642 32 1 -0.000318959 -0.000146814 -0.000278807 33 1 -0.000377351 0.000762790 0.000011783 34 8 0.000297609 0.000307829 -0.000348206 35 1 -0.000520804 -0.000288790 -0.000139542 36 8 -0.000509384 0.000420512 -0.000383663 37 1 -0.000224970 -0.000296182 -0.000369033 ------------------------------------------------------------------- Cartesian Forces: Max 0.005995148 RMS 0.001240132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008858491 RMS 0.001403625 Search for a saddle point. Step number 7 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02974 -0.00224 0.00061 0.00369 0.00470 Eigenvalues --- 0.00493 0.01043 0.01080 0.01295 0.01439 Eigenvalues --- 0.01573 0.01600 0.01681 0.01717 0.01908 Eigenvalues --- 0.02093 0.02164 0.02237 0.02406 0.02457 Eigenvalues --- 0.02594 0.02631 0.02720 0.02772 0.02945 Eigenvalues --- 0.03121 0.03189 0.03495 0.03630 0.04054 Eigenvalues --- 0.04226 0.04374 0.04961 0.06074 0.07233 Eigenvalues --- 0.07803 0.08350 0.08699 0.08804 0.09046 Eigenvalues --- 0.09987 0.10775 0.10820 0.11037 0.11523 Eigenvalues --- 0.11793 0.11829 0.11990 0.12265 0.12705 Eigenvalues --- 0.13647 0.14727 0.15752 0.17689 0.18166 Eigenvalues --- 0.18379 0.18652 0.18895 0.19142 0.19160 Eigenvalues --- 0.19573 0.20064 0.20816 0.21636 0.22221 Eigenvalues --- 0.23971 0.27096 0.27373 0.29289 0.29656 Eigenvalues --- 0.30465 0.31978 0.32660 0.33183 0.33197 Eigenvalues --- 0.33335 0.33775 0.34000 0.34516 0.34569 Eigenvalues --- 0.34727 0.34913 0.34968 0.35243 0.35311 Eigenvalues --- 0.35480 0.36030 0.37905 0.38717 0.39239 Eigenvalues --- 0.39801 0.39958 0.41288 0.43398 0.44029 Eigenvalues --- 0.44900 0.46438 0.46846 0.48003 0.49470 Eigenvalues --- 0.49515 0.52470 0.91360 1.04475 2.06197 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D12 D8 1 -0.57084 0.51826 0.20773 -0.20208 -0.19865 D16 D49 R37 D47 D15 1 -0.19785 0.17659 0.16718 -0.16702 0.16330 RFO step: Lambda0=9.535878013D-05 Lambda=-3.93668749D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15876196 RMS(Int)= 0.02675721 Iteration 2 RMS(Cart)= 0.02724161 RMS(Int)= 0.00252097 Iteration 3 RMS(Cart)= 0.00225835 RMS(Int)= 0.00108883 Iteration 4 RMS(Cart)= 0.00000764 RMS(Int)= 0.00108882 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85617 -0.00350 0.00000 -0.01461 -0.01461 2.84156 R2 2.83876 0.00032 0.00000 0.01440 0.01440 2.85317 R3 2.06768 0.00014 0.00000 -0.00355 -0.00355 2.06413 R4 2.06201 -0.00028 0.00000 -0.00210 -0.00210 2.05991 R5 2.65229 -0.00037 0.00000 -0.00267 -0.00264 2.64965 R6 2.64131 -0.00063 0.00000 0.00491 0.00494 2.64625 R7 2.61415 -0.00010 0.00000 -0.00147 -0.00147 2.61269 R8 2.04804 0.00001 0.00000 -0.00068 -0.00068 2.04735 R9 2.62982 0.00184 0.00000 0.00698 0.00695 2.63677 R10 2.04140 -0.00007 0.00000 -0.00027 -0.00027 2.04114 R11 2.62659 0.00124 0.00000 0.00557 0.00554 2.63213 R12 2.72851 0.00756 0.00000 0.01173 0.01173 2.74024 R13 2.62124 -0.00026 0.00000 -0.00394 -0.00394 2.61730 R14 2.04155 -0.00002 0.00000 0.00008 0.00008 2.04163 R15 2.03870 0.00180 0.00000 0.00670 0.00670 2.04540 R16 2.32021 0.00644 0.00000 0.02215 0.02215 2.34236 R17 2.32042 0.00617 0.00000 0.02045 0.02045 2.34086 R18 2.78373 -0.00023 0.00000 -0.00146 -0.00146 2.78226 R19 2.01555 0.00121 0.00000 0.00894 0.01087 2.02642 R20 3.93528 0.00020 0.00000 -0.06272 -0.06272 3.87257 R21 3.90091 -0.00077 0.00000 0.05043 0.04979 3.95070 R22 2.63706 -0.00002 0.00000 -0.00075 -0.00075 2.63630 R23 2.65582 -0.00064 0.00000 -0.00056 -0.00056 2.65525 R24 2.63745 -0.00010 0.00000 -0.00017 -0.00017 2.63728 R25 2.04582 -0.00005 0.00000 0.00020 0.00020 2.04602 R26 2.63182 0.00033 0.00000 0.00074 0.00074 2.63256 R27 2.04282 -0.00009 0.00000 -0.00059 -0.00059 2.04223 R28 2.64709 0.00012 0.00000 0.00091 0.00091 2.64800 R29 2.57842 0.00140 0.00000 0.00204 0.00204 2.58046 R30 2.61035 0.00009 0.00000 0.00047 0.00047 2.61082 R31 2.04742 0.00000 0.00000 0.00001 0.00001 2.04743 R32 2.04767 0.00010 0.00000 0.00026 0.00026 2.04792 R33 2.69758 0.00037 0.00000 -0.00021 -0.00021 2.69738 R34 2.05507 0.00001 0.00000 -0.00023 -0.00023 2.05484 R35 2.06453 -0.00005 0.00000 0.00050 0.00050 2.06502 R36 2.06605 -0.00007 0.00000 -0.00102 -0.00102 2.06502 R37 4.08838 -0.00005 0.00000 0.03798 0.03763 4.12602 R38 1.82205 0.00017 0.00000 -0.00009 -0.00009 1.82196 R39 1.82379 0.00007 0.00000 -0.00056 -0.00056 1.82323 A1 2.06968 -0.00886 0.00000 -0.08636 -0.08660 1.98309 A2 1.86197 0.00289 0.00000 0.02942 0.02862 1.89059 A3 1.87319 0.00291 0.00000 0.02935 0.02861 1.90180 A4 1.88951 0.00207 0.00000 0.00824 0.00832 1.89783 A5 1.89280 0.00278 0.00000 0.01033 0.01042 1.90322 A6 1.86748 -0.00132 0.00000 0.01823 0.01750 1.88498 A7 2.05110 0.00460 0.00000 0.03546 0.03526 2.08636 A8 2.17496 -0.00674 0.00000 -0.04830 -0.04852 2.12644 A9 2.05618 0.00215 0.00000 0.01421 0.01414 2.07032 A10 2.12786 -0.00152 0.00000 -0.01297 -0.01292 2.11494 A11 2.08376 0.00040 0.00000 0.00020 0.00017 2.08393 A12 2.07156 0.00112 0.00000 0.01276 0.01272 2.08428 A13 2.06992 0.00037 0.00000 0.00419 0.00417 2.07409 A14 2.11547 -0.00025 0.00000 0.00041 0.00040 2.11587 A15 2.09762 -0.00011 0.00000 -0.00443 -0.00445 2.09318 A16 2.11436 -0.00011 0.00000 0.00375 0.00372 2.11808 A17 2.08427 0.00006 0.00000 -0.00199 -0.00197 2.08230 A18 2.08455 0.00005 0.00000 -0.00176 -0.00175 2.08280 A19 2.08147 -0.00042 0.00000 -0.00571 -0.00572 2.07575 A20 2.09271 0.00030 0.00000 -0.00004 -0.00004 2.09267 A21 2.10893 0.00012 0.00000 0.00575 0.00576 2.11469 A22 2.11625 -0.00046 0.00000 -0.00335 -0.00329 2.11297 A23 2.10376 -0.00177 0.00000 -0.02561 -0.02564 2.07812 A24 2.06313 0.00223 0.00000 0.02896 0.02893 2.09206 A25 2.06734 -0.00015 0.00000 0.00024 0.00024 2.06758 A26 2.06843 -0.00024 0.00000 -0.00139 -0.00139 2.06704 A27 2.14741 0.00039 0.00000 0.00116 0.00116 2.14857 A28 2.11099 0.00115 0.00000 0.02158 0.02146 2.13245 A29 2.13000 -0.00160 0.00000 -0.02903 -0.02714 2.10286 A30 1.62408 -0.00008 0.00000 -0.00817 -0.00795 1.61613 A31 1.63300 0.00068 0.00000 -0.00596 -0.00601 1.62698 A32 2.04220 0.00046 0.00000 0.00743 0.00523 2.04742 A33 1.66666 -0.00040 0.00000 -0.00210 -0.00210 1.66456 A34 1.66962 -0.00064 0.00000 -0.01983 -0.01926 1.65036 A35 1.42131 -0.00009 0.00000 0.03433 0.03461 1.45592 A36 2.13951 0.00085 0.00000 -0.00001 -0.00001 2.13949 A37 2.09425 -0.00105 0.00000 -0.00283 -0.00283 2.09142 A38 2.04942 0.00020 0.00000 0.00284 0.00284 2.05226 A39 2.12526 -0.00006 0.00000 -0.00102 -0.00102 2.12424 A40 2.09784 0.00009 0.00000 -0.00151 -0.00151 2.09633 A41 2.06008 -0.00002 0.00000 0.00254 0.00254 2.06262 A42 2.08945 0.00009 0.00000 -0.00011 -0.00011 2.08934 A43 2.08113 -0.00018 0.00000 -0.00206 -0.00206 2.07908 A44 2.11260 0.00009 0.00000 0.00218 0.00217 2.11477 A45 2.08331 -0.00034 0.00000 -0.00020 -0.00021 2.08311 A46 2.17392 0.00053 0.00000 0.00298 0.00296 2.17688 A47 2.02582 -0.00018 0.00000 -0.00264 -0.00265 2.02317 A48 2.09753 0.00017 0.00000 0.00094 0.00095 2.09848 A49 2.07537 -0.00006 0.00000 -0.00059 -0.00059 2.07477 A50 2.11029 -0.00011 0.00000 -0.00035 -0.00036 2.10993 A51 2.12139 -0.00005 0.00000 -0.00244 -0.00244 2.11894 A52 2.07979 -0.00003 0.00000 0.00083 0.00082 2.08060 A53 2.08201 0.00008 0.00000 0.00163 0.00163 2.08363 A54 2.06043 0.00138 0.00000 0.00433 0.00433 2.06476 A55 1.84956 -0.00005 0.00000 -0.00138 -0.00138 1.84818 A56 1.93956 0.00010 0.00000 0.00129 0.00129 1.94085 A57 1.94016 -0.00001 0.00000 -0.00002 -0.00002 1.94014 A58 1.91175 -0.00008 0.00000 0.00080 0.00080 1.91255 A59 1.91025 -0.00005 0.00000 -0.00214 -0.00214 1.90810 A60 1.91149 0.00007 0.00000 0.00132 0.00132 1.91280 A61 1.76547 0.00066 0.00000 -0.00678 -0.00678 1.75869 A62 1.79905 -0.00023 0.00000 -0.01119 -0.00158 1.79747 A63 2.24081 0.00018 0.00000 -0.08550 -0.09220 2.14861 A64 3.25707 0.00060 0.00000 -0.01413 -0.01397 3.24311 A65 2.84413 0.00051 0.00000 0.02808 0.02792 2.87205 D1 2.80424 -0.00023 0.00000 -0.02598 -0.02582 2.77842 D2 -0.38513 0.00014 0.00000 0.00942 0.00929 -0.37584 D3 -1.34268 -0.00125 0.00000 -0.05089 -0.05124 -1.39392 D4 1.75114 -0.00088 0.00000 -0.01549 -0.01613 1.73500 D5 0.65408 -0.00002 0.00000 -0.00206 -0.00143 0.65265 D6 -2.53529 0.00035 0.00000 0.03334 0.03368 -2.50161 D7 -3.13476 -0.00043 0.00000 -0.04575 -0.04585 3.10257 D8 0.00564 0.00003 0.00000 -0.07778 -0.07774 -0.07210 D9 1.43338 -0.00007 0.00000 -0.04132 -0.04134 1.39204 D10 -1.41075 -0.00058 0.00000 -0.06940 -0.06925 -1.48000 D11 1.02603 0.00033 0.00000 -0.02997 -0.03023 0.99580 D12 -2.11675 0.00079 0.00000 -0.06200 -0.06212 -2.17888 D13 -0.68901 0.00069 0.00000 -0.02554 -0.02572 -0.71473 D14 2.75004 0.00018 0.00000 -0.05362 -0.05363 2.69641 D15 -0.99438 -0.00068 0.00000 -0.06127 -0.06126 -1.05563 D16 2.14602 -0.00022 0.00000 -0.09330 -0.09315 2.05288 D17 -2.70942 -0.00032 0.00000 -0.05683 -0.05674 -2.76616 D18 0.72963 -0.00083 0.00000 -0.08492 -0.08466 0.64498 D19 3.10735 -0.00009 0.00000 0.03185 0.03275 3.14010 D20 -0.03740 -0.00012 0.00000 0.02590 0.02670 -0.01070 D21 0.01021 -0.00018 0.00000 0.00073 0.00056 0.01077 D22 -3.13454 -0.00020 0.00000 -0.00522 -0.00549 -3.14004 D23 -3.11661 -0.00019 0.00000 -0.03444 -0.03375 3.13283 D24 0.01604 -0.00034 0.00000 -0.03398 -0.03345 -0.01741 D25 -0.02293 0.00024 0.00000 0.00159 0.00160 -0.02132 D26 3.10972 0.00010 0.00000 0.00204 0.00190 3.11162 D27 0.01149 -0.00010 0.00000 -0.00475 -0.00454 0.00694 D28 3.13284 0.00016 0.00000 0.00448 0.00454 3.13737 D29 -3.12696 -0.00007 0.00000 0.00119 0.00153 -3.12543 D30 -0.00561 0.00019 0.00000 0.01042 0.01061 0.00500 D31 -0.02137 0.00033 0.00000 0.00653 0.00649 -0.01489 D32 3.12184 0.00029 0.00000 0.00668 0.00662 3.12846 D33 3.14025 0.00008 0.00000 -0.00266 -0.00253 3.13772 D34 0.00028 0.00004 0.00000 -0.00251 -0.00240 -0.00212 D35 0.00911 -0.00027 0.00000 -0.00439 -0.00446 0.00465 D36 -3.12016 -0.00027 0.00000 -0.00405 -0.00400 -3.12416 D37 -3.13410 -0.00023 0.00000 -0.00454 -0.00459 -3.13869 D38 0.01981 -0.00023 0.00000 -0.00420 -0.00413 0.01568 D39 0.18357 -0.00055 0.00000 0.00368 0.00369 0.18726 D40 -2.95877 -0.00036 0.00000 0.00580 0.00581 -2.95296 D41 -2.95643 -0.00059 0.00000 0.00383 0.00382 -2.95261 D42 0.18441 -0.00040 0.00000 0.00594 0.00593 0.19034 D43 0.01362 -0.00005 0.00000 0.00002 0.00013 0.01376 D44 -3.11923 0.00011 0.00000 -0.00016 0.00010 -3.11912 D45 -3.14041 -0.00005 0.00000 -0.00036 -0.00037 -3.14078 D46 0.00993 0.00011 0.00000 -0.00054 -0.00040 0.00952 D47 0.00255 0.00025 0.00000 -0.01094 -0.01115 -0.00860 D48 -3.13387 0.00021 0.00000 -0.01128 -0.01149 3.13783 D49 -3.13791 -0.00018 0.00000 0.01956 0.01980 -3.11810 D50 0.00886 -0.00022 0.00000 0.01921 0.01946 0.02832 D51 1.69369 0.00011 0.00000 -0.01820 -0.01830 1.67539 D52 -1.44273 0.00007 0.00000 -0.01855 -0.01864 -1.46137 D53 -1.70093 -0.00036 0.00000 0.00447 0.00453 -1.69639 D54 1.44584 -0.00040 0.00000 0.00413 0.00419 1.45003 D55 1.91963 0.00118 0.00000 0.38979 0.38907 2.30871 D56 -0.20099 0.00007 0.00000 0.36940 0.36875 0.16776 D57 -2.23507 -0.00043 0.00000 0.36053 0.36190 -1.87318 D58 -1.47988 -0.00132 0.00000 -0.29408 -0.29685 -1.77673 D59 0.64246 -0.00014 0.00000 -0.27578 -0.27842 0.36404 D60 -3.14126 -0.00002 0.00000 0.00210 0.00210 -3.13916 D61 0.00507 -0.00006 0.00000 -0.00009 -0.00009 0.00499 D62 -0.00471 0.00002 0.00000 0.00242 0.00242 -0.00230 D63 -3.14157 -0.00002 0.00000 0.00023 0.00023 -3.14133 D64 3.13661 0.00005 0.00000 -0.00049 -0.00049 3.13612 D65 -0.00170 -0.00000 0.00000 -0.00692 -0.00692 -0.00862 D66 -0.00007 0.00001 0.00000 -0.00081 -0.00081 -0.00088 D67 -3.13838 -0.00004 0.00000 -0.00724 -0.00724 3.13757 D68 0.00631 -0.00002 0.00000 -0.00204 -0.00204 0.00426 D69 -3.13178 -0.00004 0.00000 -0.00393 -0.00393 -3.13571 D70 -3.13993 0.00002 0.00000 0.00009 0.00009 -3.13984 D71 0.00518 -0.00000 0.00000 -0.00180 -0.00180 0.00338 D72 -0.00300 -0.00001 0.00000 -0.00001 -0.00001 -0.00301 D73 -3.12637 -0.00011 0.00000 -0.00927 -0.00928 -3.13564 D74 3.13502 0.00001 0.00000 0.00191 0.00191 3.13693 D75 0.01165 -0.00010 0.00000 -0.00735 -0.00736 0.00429 D76 -0.00166 0.00004 0.00000 0.00157 0.00157 -0.00008 D77 3.13941 0.00002 0.00000 0.00382 0.00383 -3.13995 D78 3.12323 0.00014 0.00000 0.01011 0.01010 3.13333 D79 -0.01890 0.00013 0.00000 0.01237 0.01236 -0.00654 D80 -0.16868 0.00055 0.00000 0.07578 0.07578 -0.09291 D81 2.99059 0.00045 0.00000 0.06677 0.06677 3.05736 D82 0.00322 -0.00004 0.00000 -0.00116 -0.00116 0.00206 D83 3.14153 0.00002 0.00000 0.00528 0.00528 -3.13638 D84 -3.13783 -0.00003 0.00000 -0.00346 -0.00346 -3.14130 D85 0.00047 0.00003 0.00000 0.00298 0.00298 0.00345 D86 -2.96082 -0.00076 0.00000 -0.05528 -0.05528 -3.01610 D87 -0.88539 -0.00082 0.00000 -0.05445 -0.05445 -0.93984 D88 1.24841 -0.00067 0.00000 -0.05187 -0.05187 1.19654 D89 0.59225 -0.00042 0.00000 0.31175 0.30434 0.89659 Item Value Threshold Converged? Maximum Force 0.008858 0.000450 NO RMS Force 0.001404 0.000300 NO Maximum Displacement 0.531438 0.001800 NO RMS Displacement 0.169666 0.001200 NO Predicted change in Energy=-3.371238D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343737 -0.071923 0.028667 2 6 0 0.207743 -0.036189 1.525765 3 6 0 1.045445 0.801113 2.276203 4 6 0 0.948438 0.861847 3.654031 5 6 0 0.001482 0.064510 4.297805 6 6 0 -0.851475 -0.770474 3.579939 7 6 0 -0.747000 -0.807974 2.199377 8 1 0 -1.416125 -1.435638 1.625046 9 1 0 -1.586984 -1.365806 4.101321 10 7 0 -0.097874 0.107900 5.743820 11 8 0 0.517946 0.995255 6.351917 12 8 0 -0.793171 -0.744724 6.313076 13 1 0 1.595910 1.503658 4.233274 14 1 0 1.787617 1.404861 1.767822 15 6 0 -0.227161 -1.319756 -0.601074 16 6 0 -0.237960 -1.528057 -2.058536 17 6 0 0.267178 -0.586755 -2.955758 18 6 0 0.245094 -0.801904 -4.334485 19 6 0 -0.297289 -1.981013 -4.840677 20 6 0 -0.810514 -2.937091 -3.954082 21 6 0 -0.777905 -2.710702 -2.591563 22 1 0 -1.174227 -3.461615 -1.918143 23 1 0 -1.229110 -3.851996 -4.356068 24 8 0 -0.365261 -2.299479 -6.166802 25 6 0 0.046072 -1.319856 -7.120000 26 1 0 -0.210036 -1.727249 -8.095104 27 1 0 -0.481044 -0.374774 -6.968012 28 1 0 1.124445 -1.150056 -7.070884 29 1 0 0.652820 -0.046696 -4.991248 30 1 0 0.692959 0.338885 -2.589482 31 1 0 -0.617201 -2.108713 0.011556 32 1 0 -0.173188 0.797360 -0.383929 33 1 0 1.398854 0.007921 -0.233212 34 8 0 -2.145888 -0.607919 -0.494778 35 1 0 -2.457068 -0.794860 -1.387966 36 8 0 1.522896 -2.420011 -0.288930 37 1 0 1.938614 -2.417785 -1.159583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503687 0.000000 3 C 2.511176 1.402132 0.000000 4 C 3.792210 2.425822 1.382574 0.000000 5 C 4.285008 2.781527 2.391510 1.395320 0.000000 6 C 3.811567 2.425026 2.787098 2.430976 1.392862 7 C 2.538397 1.400336 2.409963 2.789055 2.392667 8 H 2.739573 2.145988 3.389157 3.871223 3.376935 9 H 4.689171 3.409167 3.867334 3.404536 2.146539 10 N 5.735009 4.231565 3.716462 2.455691 1.450073 11 O 6.415038 4.944881 4.114291 2.735272 2.313525 12 O 6.421761 4.941882 4.697495 3.561571 2.312498 13 H 4.661450 3.410093 2.150978 1.080122 2.148840 14 H 2.700063 2.152026 1.083412 2.134683 3.374557 15 C 1.509830 2.521931 3.794251 4.924160 5.095831 16 C 2.610577 3.907881 5.085482 6.304966 6.557185 17 C 3.029473 4.515607 5.468574 6.800874 7.287587 18 C 4.424895 5.910181 6.849191 8.190186 8.679081 19 C 5.269350 6.676001 7.758424 9.043990 9.369381 20 C 5.040216 6.283376 7.499014 8.683849 8.818310 21 C 3.884178 5.007686 6.273165 7.399379 7.468108 22 H 4.193363 5.050138 6.378897 7.365267 7.242504 23 H 5.999058 7.156878 8.414989 9.545874 9.578251 24 O 6.621822 8.039055 9.104290 10.400411 10.734568 25 C 7.262877 8.742036 9.684312 11.029680 11.501510 26 H 8.309177 9.777288 10.748621 12.086673 12.523551 27 H 7.051631 8.528384 9.442902 10.788904 11.284700 28 H 7.223261 8.716847 9.548892 10.913411 11.488399 29 H 5.029485 6.532202 7.327263 8.697913 9.312525 30 H 2.673092 4.160694 4.900285 6.270583 6.927348 31 H 2.252156 2.696056 4.044762 4.954097 4.845369 32 H 1.092291 2.118217 2.925985 4.191340 4.741963 33 H 1.090059 2.124780 2.655413 4.005337 4.741937 34 O 2.599907 3.154211 4.455144 5.380304 5.294545 35 H 3.220868 4.020775 5.314213 6.305861 6.253877 36 O 2.646658 3.271904 4.145299 5.162125 5.433754 37 H 3.075490 3.984848 4.792044 5.908241 6.300584 6 7 8 9 10 6 C 0.000000 7 C 1.385017 0.000000 8 H 2.140766 1.082379 0.000000 9 H 1.080386 2.152705 2.483144 0.000000 10 N 2.453942 3.717965 4.591795 2.662153 0.000000 11 O 3.560474 4.700566 5.656251 3.882077 1.239523 12 O 2.733880 4.114444 4.779441 2.430584 1.238732 13 H 3.404147 3.869058 4.951228 4.287429 2.664356 14 H 3.870485 3.392221 4.284015 4.950732 4.587564 15 C 4.262904 2.893904 2.526396 4.895279 6.504813 16 C 5.722127 4.348271 3.868513 6.307934 7.973251 17 C 6.633286 5.258604 4.953573 7.338066 8.734899 18 C 7.990091 6.608755 6.219106 8.650856 10.125097 19 C 8.525216 7.151268 6.584437 9.055447 10.790500 20 C 7.839476 6.511700 5.809286 8.243868 10.189658 21 C 6.469725 5.155040 4.451170 6.874449 8.825280 22 H 6.129871 4.917144 4.088678 6.387232 8.520894 23 H 8.521655 7.243781 6.453487 8.822508 10.907255 24 O 9.877916 8.506660 7.909706 10.382616 12.154418 25 C 10.751563 9.367058 8.867202 11.339622 12.943611 26 H 11.731730 10.349383 9.799031 12.279227 13.960521 27 H 10.561869 9.181472 8.708643 11.168500 12.726762 28 H 10.839206 9.463460 9.063954 11.498546 12.934186 29 H 8.732240 7.365061 7.070010 9.456827 10.762394 30 H 6.455828 5.130491 5.035813 7.271242 8.373929 31 H 3.818263 2.548594 1.922150 4.268322 6.167813 32 H 4.316298 3.095130 3.250716 5.176444 6.166874 33 H 4.495554 3.344827 3.668937 5.439718 6.162394 34 O 4.278463 3.042265 2.389838 4.691576 6.605062 35 H 5.220977 3.974108 3.251523 5.587065 7.565919 36 O 4.829778 3.734001 3.642820 5.482427 6.738790 37 H 5.741194 4.592018 4.469122 6.419783 7.627800 11 12 13 14 15 11 O 0.000000 12 O 2.179005 0.000000 13 H 2.430870 3.884393 0.000000 14 H 4.774282 5.651594 2.474866 0.000000 15 C 7.366041 6.961071 5.887799 4.134555 0.000000 16 C 8.813298 8.426491 7.220890 5.229339 1.472311 17 C 9.444494 9.330626 7.603785 5.347007 2.515194 18 C 10.839900 10.698215 8.974787 6.669883 3.798625 19 C 11.610209 11.233010 9.902713 7.712538 4.291435 20 C 11.110436 10.498634 9.619976 7.638261 3.768121 21 C 9.767251 9.119095 8.365060 6.521043 2.489999 22 H 9.545734 8.676385 8.376606 6.785385 2.686850 23 H 11.883140 11.120963 10.509071 8.616103 4.638547 24 O 12.975118 12.583629 11.245961 9.017499 5.652986 25 C 13.677535 13.471549 11.801316 9.457825 6.524649 26 H 14.719321 14.453410 12.872028 10.539357 7.505120 27 H 13.427416 13.289906 11.546041 9.199388 6.441688 28 H 13.606683 13.526712 11.621036 9.224432 6.611662 29 H 11.391719 11.417788 9.401320 7.005699 4.654962 30 H 8.967167 9.090563 6.980116 4.617433 2.747995 31 H 7.150060 6.449852 5.980801 4.605738 1.072333 32 H 6.774102 6.900165 4.994710 2.973862 2.128907 33 H 6.716752 6.944446 4.714399 2.471177 2.131192 34 O 7.519535 6.942292 6.388605 4.964182 2.049274 35 H 8.482984 7.878903 7.301243 5.728448 2.422230 36 O 7.534907 7.194250 5.987557 4.350857 2.090621 37 H 8.371964 8.130339 6.676681 4.817170 2.491623 16 17 18 19 20 16 C 0.000000 17 C 1.395071 0.000000 18 C 2.437331 1.395587 0.000000 19 C 2.819397 2.411534 1.393093 0.000000 20 C 2.430286 2.771669 2.412061 1.401262 0.000000 21 C 1.405100 2.394992 2.779894 2.412872 1.381584 22 H 2.152894 3.379218 3.863579 3.391520 2.133650 23 H 3.414927 3.855067 3.387743 2.145626 1.083451 24 O 4.182003 3.693806 2.443901 1.365521 2.345406 25 C 5.073701 4.234057 2.840243 2.397986 3.656805 26 H 6.039918 5.285956 3.899444 3.265471 4.355726 27 H 5.048972 4.086925 2.764993 2.671951 3.969609 28 H 5.207943 4.241046 2.895229 2.772299 4.080688 29 H 3.404221 2.140935 1.080702 2.160315 3.401682 30 H 2.152670 1.082708 2.132373 3.380887 3.854164 31 H 2.183177 3.450135 4.619456 4.864444 4.055843 32 H 2.866368 2.953642 4.282463 5.253319 5.205603 33 H 2.893129 3.007755 4.336752 5.297311 5.234432 34 O 2.632904 3.446703 4.527447 4.918287 4.378933 35 H 2.431395 3.150047 3.997962 4.241794 3.726291 36 O 2.650981 3.471258 4.540657 4.921809 4.375559 37 H 2.517381 3.061472 3.944500 4.329028 3.954316 21 22 23 24 25 21 C 0.000000 22 H 1.083714 0.000000 23 H 2.149329 2.469593 0.000000 24 O 3.622391 4.478403 2.536789 0.000000 25 C 4.808340 5.756351 3.959437 1.427390 0.000000 26 H 5.619485 6.487876 4.419666 2.017397 1.087377 27 H 4.969708 5.959049 4.412814 2.088021 1.092763 28 H 5.110662 6.097371 4.495545 2.087525 1.092764 29 H 3.860361 4.944062 4.292484 2.737416 2.553559 30 H 3.385768 4.287293 4.937475 4.569247 4.867800 31 H 2.676648 2.421644 4.742321 6.186435 7.205645 32 H 4.188774 4.636244 6.205591 6.562692 7.064370 33 H 4.206069 4.636531 6.229213 6.606337 7.142889 34 O 3.269493 3.333718 5.125825 6.180928 7.014636 35 H 2.817567 3.006385 4.434365 5.429255 6.276746 36 O 3.268074 3.318697 5.115245 6.174873 7.074947 37 H 3.084776 3.369685 4.723236 5.513083 6.349310 26 27 28 29 30 26 H 0.000000 27 H 1.781283 0.000000 28 H 1.778487 1.785844 0.000000 29 H 3.633552 2.302364 2.400983 0.000000 30 H 5.949469 4.589022 4.741950 2.432851 0.000000 31 H 8.125837 7.193014 7.356175 5.558139 3.804293 32 H 8.114014 6.694686 7.084606 4.756270 2.413477 33 H 8.210280 7.002714 6.940459 4.816478 2.481901 34 O 7.922461 6.687962 7.364385 5.325973 3.652845 35 H 7.134718 5.934481 6.726735 4.818173 3.556921 36 O 8.026166 7.266974 6.911328 5.338675 3.686847 37 H 7.293489 6.615624 6.100286 4.685828 3.345967 31 32 33 34 35 31 H 0.000000 32 H 2.966279 0.000000 33 H 2.933348 1.765573 0.000000 34 O 2.201281 2.424590 3.607336 0.000000 35 H 2.658944 2.959621 4.104394 0.964140 0.000000 36 O 2.183395 3.638297 2.431737 4.097075 4.437241 37 H 2.828300 3.924093 2.652085 4.516718 4.691275 36 37 36 O 0.000000 37 H 0.964813 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.233645 -0.867538 -0.198179 2 6 0 1.707032 -0.570782 -0.151932 3 6 0 2.620547 -1.625299 -0.012433 4 6 0 3.982443 -1.391289 0.032150 5 6 0 4.442701 -0.077017 -0.055990 6 6 0 3.561272 0.991197 -0.204540 7 6 0 2.201264 0.735015 -0.259507 8 1 0 1.504024 1.551637 -0.395632 9 1 0 3.944273 1.998076 -0.286620 10 7 0 5.868183 0.181522 0.006224 11 8 0 6.646743 -0.780208 -0.066822 12 8 0 6.250176 1.353221 0.131367 13 1 0 4.686728 -2.202618 0.143464 14 1 0 2.252048 -2.640746 0.070380 15 6 0 -0.633655 0.319226 0.146742 16 6 0 -2.104043 0.252117 0.112788 17 6 0 -2.795183 -0.904594 -0.248554 18 6 0 -4.189829 -0.947023 -0.277267 19 6 0 -4.922197 0.190025 0.056600 20 6 0 -4.244468 1.361203 0.420692 21 6 0 -2.863370 1.385925 0.447764 22 1 0 -2.353429 2.297661 0.736093 23 1 0 -4.821731 2.240524 0.680358 24 8 0 -6.285812 0.261019 0.069352 25 6 0 -7.026623 -0.868141 -0.392860 26 1 0 -8.066594 -0.551636 -0.418805 27 1 0 -6.709232 -1.165632 -1.395303 28 1 0 -6.923120 -1.714494 0.290591 29 1 0 -4.682362 -1.867024 -0.558209 30 1 0 -2.250779 -1.801990 -0.514188 31 1 0 -0.190473 1.244672 0.458251 32 1 0 -0.017321 -1.204294 -1.206500 33 1 0 0.014305 -1.681312 0.493118 34 8 0 -0.435148 1.126792 -1.726211 35 1 0 -1.354027 1.334966 -1.930884 36 8 0 -0.498796 -0.030621 2.203467 37 1 0 -1.344096 -0.448221 2.408264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1910479 0.0975196 0.0953031 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1564.3170793674 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.38D-06 NBF= 663 NBsUse= 658 1.00D-06 EigRej= 9.65D-07 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999791 -0.020448 -0.000006 0.000084 Ang= -2.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23671443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 312. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1754 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 312. Iteration 1 A^-1*A deviation from orthogonality is 4.82D-15 for 1841 1829. Error on total polarization charges = 0.02548 SCF Done: E(RB3LYP) = -1012.37059698 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001609639 -0.005988924 -0.001131089 2 6 0.000264300 0.000500096 0.002221231 3 6 -0.001036383 -0.001480084 -0.000818830 4 6 -0.001242175 0.000035934 0.002112692 5 6 0.000668189 0.000824030 -0.002714914 6 6 0.000874768 0.000636364 0.000526720 7 6 0.000650690 -0.000003560 0.001061202 8 1 -0.000335642 0.002328143 0.002807412 9 1 0.000169380 -0.000253597 -0.000037814 10 7 -0.000146957 0.000701813 0.008564426 11 8 -0.004506189 -0.007115276 -0.003776315 12 8 0.004588673 0.006617314 -0.003246557 13 1 0.000177737 -0.000048742 0.000076865 14 1 0.000367957 0.000073994 0.000274065 15 6 -0.003244658 0.000637393 -0.002023752 16 6 0.000720098 0.000514422 0.000424998 17 6 -0.000121262 -0.000240997 -0.000468276 18 6 -0.000042011 0.000240927 0.000496892 19 6 0.000453807 -0.000916735 0.000459516 20 6 0.000169054 0.000169290 -0.000604911 21 6 0.000528023 0.000388212 0.000076662 22 1 -0.000097713 -0.000044484 -0.000031295 23 1 -0.000017146 -0.000002041 -0.000015220 24 8 -0.001269199 0.000508239 -0.000289349 25 6 0.000395928 -0.000178085 0.000017231 26 1 0.000034887 -0.000048093 -0.000048685 27 1 -0.000204051 -0.000260168 -0.000345511 28 1 0.000248743 0.000347545 0.000427702 29 1 0.000082879 0.000028072 -0.000216973 30 1 0.000039408 0.000018175 0.000023168 31 1 0.002914898 0.001977786 -0.003286610 32 1 -0.000595554 0.000556742 -0.000094289 33 1 -0.000254815 0.000755241 0.000373400 34 8 0.000552588 -0.000527348 -0.001366063 35 1 -0.000238974 -0.000125963 0.000241828 36 8 0.001513224 -0.000448954 0.000311948 37 1 -0.000452865 -0.000176680 0.000018493 ------------------------------------------------------------------- Cartesian Forces: Max 0.008564426 RMS 0.001816390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016786271 RMS 0.002124134 Search for a saddle point. Step number 8 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03059 -0.00279 0.00061 0.00393 0.00470 Eigenvalues --- 0.00493 0.01049 0.01085 0.01295 0.01439 Eigenvalues --- 0.01576 0.01600 0.01674 0.01717 0.01908 Eigenvalues --- 0.02093 0.02168 0.02239 0.02406 0.02465 Eigenvalues --- 0.02594 0.02632 0.02720 0.02772 0.02941 Eigenvalues --- 0.03121 0.03189 0.03488 0.03668 0.04059 Eigenvalues --- 0.04226 0.04374 0.04957 0.06063 0.07254 Eigenvalues --- 0.07807 0.08379 0.08715 0.08804 0.09046 Eigenvalues --- 0.10028 0.10775 0.10822 0.11055 0.11534 Eigenvalues --- 0.11797 0.11830 0.12019 0.12281 0.12706 Eigenvalues --- 0.13647 0.14727 0.15770 0.17689 0.18196 Eigenvalues --- 0.18495 0.18698 0.18963 0.19163 0.19310 Eigenvalues --- 0.19572 0.20099 0.21286 0.21640 0.22225 Eigenvalues --- 0.23972 0.27096 0.27399 0.29310 0.29670 Eigenvalues --- 0.30626 0.32009 0.32660 0.33184 0.33197 Eigenvalues --- 0.33340 0.33775 0.34000 0.34491 0.34533 Eigenvalues --- 0.34722 0.34914 0.34967 0.35265 0.35311 Eigenvalues --- 0.35510 0.36030 0.37906 0.38718 0.39239 Eigenvalues --- 0.39875 0.40075 0.41288 0.43399 0.44030 Eigenvalues --- 0.44925 0.46439 0.46875 0.48003 0.49470 Eigenvalues --- 0.49515 0.52537 0.91360 1.04479 2.06196 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D12 D16 1 -0.56744 0.51965 0.20858 -0.20708 -0.20319 D8 D49 D47 R37 D7 1 -0.20289 0.17833 -0.16781 0.16692 0.15423 RFO step: Lambda0=3.952765972D-04 Lambda=-5.76889504D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.19178401 RMS(Int)= 0.01845436 Iteration 2 RMS(Cart)= 0.02674464 RMS(Int)= 0.00133160 Iteration 3 RMS(Cart)= 0.00099875 RMS(Int)= 0.00087275 Iteration 4 RMS(Cart)= 0.00000138 RMS(Int)= 0.00087275 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84156 0.00704 0.00000 0.02339 0.02339 2.86495 R2 2.85317 0.00031 0.00000 -0.01925 -0.01925 2.83392 R3 2.06413 0.00076 0.00000 0.00452 0.00452 2.06866 R4 2.05991 -0.00028 0.00000 0.00002 0.00002 2.05993 R5 2.64965 0.00043 0.00000 0.00218 0.00220 2.65184 R6 2.64625 0.00106 0.00000 -0.00382 -0.00376 2.64249 R7 2.61269 0.00082 0.00000 0.00376 0.00372 2.61640 R8 2.04735 0.00017 0.00000 0.00101 0.00101 2.04836 R9 2.63677 -0.00292 0.00000 -0.00915 -0.00920 2.62757 R10 2.04114 0.00012 0.00000 0.00031 0.00031 2.04144 R11 2.63213 -0.00112 0.00000 -0.00637 -0.00639 2.62574 R12 2.74024 0.00155 0.00000 0.00327 0.00327 2.74351 R13 2.61730 0.00070 0.00000 0.00462 0.00467 2.62197 R14 2.04163 0.00001 0.00000 -0.00005 -0.00005 2.04158 R15 2.04540 -0.00263 0.00000 -0.00579 -0.00579 2.03961 R16 2.34236 -0.00919 0.00000 -0.02563 -0.02563 2.31673 R17 2.34086 -0.00862 0.00000 -0.02290 -0.02290 2.31796 R18 2.78226 0.00001 0.00000 -0.00072 -0.00072 2.78154 R19 2.02642 -0.00419 0.00000 -0.01003 -0.00869 2.01772 R20 3.87257 -0.00057 0.00000 0.13088 0.13088 4.00345 R21 3.95070 0.00153 0.00000 -0.07955 -0.07960 3.87110 R22 2.63630 0.00007 0.00000 0.00191 0.00191 2.63821 R23 2.65525 -0.00009 0.00000 -0.00099 -0.00098 2.65427 R24 2.63728 -0.00022 0.00000 -0.00199 -0.00199 2.63529 R25 2.04602 0.00004 0.00000 -0.00059 -0.00059 2.04543 R26 2.63256 0.00016 0.00000 0.00158 0.00158 2.63414 R27 2.04223 0.00018 0.00000 0.00031 0.00031 2.04254 R28 2.64800 -0.00058 0.00000 -0.00268 -0.00268 2.64532 R29 2.58046 0.00018 0.00000 0.00270 0.00270 2.58316 R30 2.61082 0.00036 0.00000 0.00168 0.00168 2.61250 R31 2.04743 0.00001 0.00000 -0.00016 -0.00016 2.04726 R32 2.04792 0.00005 0.00000 0.00031 0.00031 2.04823 R33 2.69738 0.00001 0.00000 -0.00009 -0.00009 2.69728 R34 2.05484 0.00005 0.00000 0.00025 0.00025 2.05510 R35 2.06502 -0.00018 0.00000 -0.00025 -0.00025 2.06477 R36 2.06502 0.00032 0.00000 0.00044 0.00044 2.06546 R37 4.12602 -0.00035 0.00000 -0.02635 -0.02696 4.09905 R38 1.82196 -0.00012 0.00000 -0.00086 -0.00086 1.82110 R39 1.82323 -0.00022 0.00000 -0.00119 -0.00119 1.82204 A1 1.98309 0.01679 0.00000 0.11490 0.11490 2.09799 A2 1.89059 -0.00535 0.00000 -0.03061 -0.03158 1.85900 A3 1.90180 -0.00572 0.00000 -0.03910 -0.03921 1.86258 A4 1.89783 -0.00346 0.00000 -0.01796 -0.01829 1.87955 A5 1.90322 -0.00502 0.00000 -0.02746 -0.02707 1.87615 A6 1.88498 0.00227 0.00000 -0.00451 -0.00578 1.87920 A7 2.08636 -0.00668 0.00000 -0.03210 -0.03211 2.05425 A8 2.12644 0.01010 0.00000 0.04551 0.04550 2.17194 A9 2.07032 -0.00342 0.00000 -0.01346 -0.01344 2.05687 A10 2.11494 0.00252 0.00000 0.01246 0.01237 2.12732 A11 2.08393 -0.00087 0.00000 -0.00258 -0.00253 2.08139 A12 2.08428 -0.00165 0.00000 -0.00986 -0.00982 2.07446 A13 2.07409 -0.00035 0.00000 -0.00475 -0.00490 2.06919 A14 2.11587 0.00017 0.00000 -0.00041 -0.00034 2.11553 A15 2.09318 0.00017 0.00000 0.00518 0.00526 2.09843 A16 2.11808 -0.00045 0.00000 -0.00169 -0.00182 2.11626 A17 2.08230 -0.00000 0.00000 0.00093 0.00099 2.08330 A18 2.08280 0.00045 0.00000 0.00075 0.00082 2.08362 A19 2.07575 0.00109 0.00000 0.00519 0.00516 2.08091 A20 2.09267 -0.00048 0.00000 0.00105 0.00105 2.09373 A21 2.11469 -0.00062 0.00000 -0.00632 -0.00632 2.10837 A22 2.11297 0.00060 0.00000 0.00279 0.00252 2.11549 A23 2.07812 0.00155 0.00000 0.01118 0.01082 2.08895 A24 2.09206 -0.00215 0.00000 -0.01431 -0.01462 2.07744 A25 2.06758 0.00059 0.00000 0.00010 0.00010 2.06767 A26 2.06704 0.00070 0.00000 0.00040 0.00040 2.06743 A27 2.14857 -0.00130 0.00000 -0.00049 -0.00049 2.14808 A28 2.13245 -0.00128 0.00000 -0.02285 -0.02337 2.10908 A29 2.10286 0.00116 0.00000 0.02441 0.02537 2.12823 A30 1.61613 0.00155 0.00000 -0.01192 -0.01203 1.60410 A31 1.62698 -0.00070 0.00000 0.01592 0.01590 1.64288 A32 2.04742 0.00009 0.00000 0.00015 -0.00192 2.04551 A33 1.66456 -0.00080 0.00000 -0.02079 -0.02130 1.64326 A34 1.65036 0.00020 0.00000 0.01622 0.01673 1.66710 A35 1.45592 0.00023 0.00000 -0.01734 -0.01699 1.43893 A36 2.13949 0.00011 0.00000 0.00666 0.00664 2.14613 A37 2.09142 0.00025 0.00000 -0.00417 -0.00419 2.08723 A38 2.05226 -0.00036 0.00000 -0.00245 -0.00246 2.04980 A39 2.12424 0.00014 0.00000 0.00031 0.00031 2.12455 A40 2.09633 -0.00008 0.00000 0.00074 0.00074 2.09706 A41 2.06262 -0.00006 0.00000 -0.00104 -0.00105 2.06157 A42 2.08934 0.00008 0.00000 0.00134 0.00134 2.09067 A43 2.07908 0.00010 0.00000 -0.00025 -0.00025 2.07882 A44 2.11477 -0.00018 0.00000 -0.00108 -0.00108 2.11369 A45 2.08311 -0.00004 0.00000 -0.00083 -0.00083 2.08227 A46 2.17688 -0.00023 0.00000 -0.00008 -0.00008 2.17680 A47 2.02317 0.00027 0.00000 0.00092 0.00092 2.02409 A48 2.09848 -0.00008 0.00000 -0.00072 -0.00072 2.09776 A49 2.07477 0.00003 0.00000 0.00088 0.00088 2.07566 A50 2.10993 0.00005 0.00000 -0.00017 -0.00017 2.10976 A51 2.11894 0.00026 0.00000 0.00235 0.00236 2.12130 A52 2.08060 -0.00005 0.00000 -0.00031 -0.00031 2.08029 A53 2.08363 -0.00020 0.00000 -0.00204 -0.00204 2.08159 A54 2.06476 -0.00021 0.00000 0.00200 0.00200 2.06676 A55 1.84818 0.00002 0.00000 -0.00108 -0.00108 1.84710 A56 1.94085 0.00004 0.00000 0.00068 0.00068 1.94153 A57 1.94014 -0.00011 0.00000 0.00057 0.00057 1.94071 A58 1.91255 -0.00019 0.00000 -0.00222 -0.00222 1.91033 A59 1.90810 0.00025 0.00000 0.00129 0.00129 1.90940 A60 1.91280 -0.00001 0.00000 0.00066 0.00066 1.91347 A61 1.75869 0.00041 0.00000 -0.00533 -0.00533 1.75336 A62 1.79747 0.00018 0.00000 0.00007 0.00774 1.80521 A63 2.14861 -0.00079 0.00000 -0.09734 -0.10226 2.04636 A64 3.24311 0.00085 0.00000 0.00400 0.00387 3.24698 A65 2.87205 0.00052 0.00000 0.00910 0.00907 2.88111 D1 2.77842 -0.00163 0.00000 -0.08097 -0.08102 2.69740 D2 -0.37584 -0.00212 0.00000 -0.08514 -0.08530 -0.46114 D3 -1.39392 0.00107 0.00000 -0.05097 -0.05144 -1.44536 D4 1.73500 0.00058 0.00000 -0.05513 -0.05572 1.67929 D5 0.65265 -0.00235 0.00000 -0.09489 -0.09420 0.55846 D6 -2.50161 -0.00284 0.00000 -0.09905 -0.09847 -2.60008 D7 3.10257 0.00089 0.00000 -0.03658 -0.03646 3.06611 D8 -0.07210 -0.00013 0.00000 0.02641 0.02683 -0.04527 D9 1.39204 0.00103 0.00000 -0.00114 -0.00118 1.39086 D10 -1.48000 0.00050 0.00000 -0.01024 -0.01025 -1.49025 D11 0.99580 -0.00082 0.00000 -0.06006 -0.06013 0.93566 D12 -2.17888 -0.00185 0.00000 0.00294 0.00316 -2.17572 D13 -0.71473 -0.00069 0.00000 -0.02461 -0.02485 -0.73958 D14 2.69641 -0.00122 0.00000 -0.03371 -0.03392 2.66249 D15 -1.05563 0.00125 0.00000 -0.02904 -0.02908 -1.08472 D16 2.05288 0.00022 0.00000 0.03396 0.03421 2.08709 D17 -2.76616 0.00138 0.00000 0.00641 0.00619 -2.75997 D18 0.64498 0.00085 0.00000 -0.00269 -0.00287 0.64210 D19 3.14010 -0.00032 0.00000 -0.02970 -0.02972 3.11038 D20 -0.01070 -0.00039 0.00000 -0.02590 -0.02584 -0.03655 D21 0.01077 0.00005 0.00000 -0.02611 -0.02618 -0.01541 D22 -3.14004 -0.00002 0.00000 -0.02230 -0.02230 3.12085 D23 3.13283 0.00049 0.00000 0.02693 0.02706 -3.12330 D24 -0.01741 -0.00045 0.00000 -0.01955 -0.01980 -0.03721 D25 -0.02132 -0.00002 0.00000 0.02267 0.02265 0.00133 D26 3.11162 -0.00096 0.00000 -0.02381 -0.02421 3.08742 D27 0.00694 -0.00007 0.00000 0.00104 0.00115 0.00810 D28 3.13737 -0.00008 0.00000 0.00357 0.00363 3.14100 D29 -3.12543 -0.00001 0.00000 -0.00281 -0.00275 -3.12818 D30 0.00500 -0.00002 0.00000 -0.00028 -0.00028 0.00472 D31 -0.01489 0.00006 0.00000 0.02851 0.02853 0.01364 D32 3.12846 0.00013 0.00000 0.03091 0.03085 -3.12388 D33 3.13772 0.00007 0.00000 0.02605 0.02612 -3.11935 D34 -0.00212 0.00014 0.00000 0.02845 0.02844 0.02632 D35 0.00465 -0.00003 0.00000 -0.03182 -0.03195 -0.02730 D36 -3.12416 0.00013 0.00000 -0.02428 -0.02446 3.13456 D37 -3.13869 -0.00010 0.00000 -0.03423 -0.03427 3.11022 D38 0.01568 0.00006 0.00000 -0.02669 -0.02679 -0.01111 D39 0.18726 -0.00047 0.00000 -0.01781 -0.01778 0.16949 D40 -2.95296 -0.00062 0.00000 -0.01922 -0.01918 -2.97214 D41 -2.95261 -0.00040 0.00000 -0.01546 -0.01549 -2.96811 D42 0.19034 -0.00055 0.00000 -0.01686 -0.01689 0.17345 D43 0.01376 0.00005 0.00000 0.00586 0.00578 0.01954 D44 -3.11912 0.00098 0.00000 0.05259 0.05221 -3.06691 D45 -3.14078 -0.00012 0.00000 -0.00172 -0.00171 3.14069 D46 0.00952 0.00082 0.00000 0.04500 0.04472 0.05424 D47 -0.00860 -0.00072 0.00000 0.03391 0.03350 0.02491 D48 3.13783 -0.00075 0.00000 0.02169 0.02128 -3.12408 D49 -3.11810 0.00025 0.00000 -0.02765 -0.02741 3.13768 D50 0.02832 0.00022 0.00000 -0.03986 -0.03963 -0.01131 D51 1.67539 0.00040 0.00000 0.00249 0.00263 1.67802 D52 -1.46137 0.00036 0.00000 -0.00972 -0.00959 -1.47096 D53 -1.69639 0.00018 0.00000 0.00803 0.00807 -1.68832 D54 1.45003 0.00015 0.00000 -0.00418 -0.00415 1.44588 D55 2.30871 -0.00058 0.00000 0.30724 0.30678 2.61548 D56 0.16776 0.00060 0.00000 0.33440 0.33391 0.50168 D57 -1.87318 0.00043 0.00000 0.33336 0.33430 -1.53887 D58 -1.77673 0.00062 0.00000 -0.24136 -0.24329 -2.02002 D59 0.36404 -0.00074 0.00000 -0.26044 -0.26247 0.10157 D60 -3.13916 -0.00002 0.00000 -0.01048 -0.01051 3.13352 D61 0.00499 0.00002 0.00000 -0.01137 -0.01139 -0.00640 D62 -0.00230 0.00001 0.00000 0.00147 0.00146 -0.00083 D63 -3.14133 0.00005 0.00000 0.00058 0.00058 -3.14075 D64 3.13612 -0.00002 0.00000 0.00936 0.00932 -3.13774 D65 -0.00862 0.00006 0.00000 0.01172 0.01169 0.00307 D66 -0.00088 -0.00005 0.00000 -0.00227 -0.00226 -0.00314 D67 3.13757 0.00003 0.00000 0.00009 0.00010 3.13767 D68 0.00426 0.00002 0.00000 -0.00065 -0.00065 0.00361 D69 -3.13571 0.00004 0.00000 -0.00180 -0.00180 -3.13751 D70 -3.13984 -0.00001 0.00000 0.00023 0.00021 -3.13962 D71 0.00338 0.00001 0.00000 -0.00093 -0.00093 0.00244 D72 -0.00301 -0.00002 0.00000 0.00056 0.00056 -0.00244 D73 -3.13564 0.00001 0.00000 -0.00122 -0.00121 -3.13686 D74 3.13693 -0.00004 0.00000 0.00174 0.00173 3.13867 D75 0.00429 -0.00001 0.00000 -0.00004 -0.00004 0.00425 D76 -0.00008 -0.00001 0.00000 -0.00136 -0.00135 -0.00143 D77 -3.13995 -0.00000 0.00000 -0.00015 -0.00015 -3.14010 D78 3.13333 -0.00004 0.00000 0.00026 0.00027 3.13360 D79 -0.00654 -0.00004 0.00000 0.00147 0.00147 -0.00507 D80 -0.09291 0.00015 0.00000 0.02044 0.02044 -0.07246 D81 3.05736 0.00018 0.00000 0.01873 0.01873 3.07609 D82 0.00206 0.00005 0.00000 0.00226 0.00225 0.00431 D83 -3.13638 -0.00003 0.00000 -0.00011 -0.00012 -3.13651 D84 -3.14130 0.00004 0.00000 0.00103 0.00103 -3.14027 D85 0.00345 -0.00004 0.00000 -0.00134 -0.00134 0.00211 D86 -3.01610 -0.00049 0.00000 -0.03220 -0.03220 -3.04830 D87 -0.93984 -0.00068 0.00000 -0.03514 -0.03514 -0.97498 D88 1.19654 -0.00074 0.00000 -0.03341 -0.03341 1.16313 D89 0.89659 0.00024 0.00000 0.28320 0.27684 1.17342 Item Value Threshold Converged? Maximum Force 0.016786 0.000450 NO RMS Force 0.002124 0.000300 NO Maximum Displacement 0.896195 0.001800 NO RMS Displacement 0.204236 0.001200 NO Predicted change in Energy=-4.538105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248063 -0.295882 0.069266 2 6 0 0.143798 -0.168969 1.576407 3 6 0 1.059374 0.673854 2.224945 4 6 0 1.019643 0.881886 3.593191 5 6 0 0.046449 0.224394 4.337470 6 6 0 -0.861616 -0.637794 3.735215 7 6 0 -0.814217 -0.819228 2.360460 8 1 0 -1.564103 -1.434572 1.887229 9 1 0 -1.605164 -1.142868 4.334559 10 7 0 -0.025255 0.446986 5.770316 11 8 0 0.655005 1.343151 6.257265 12 8 0 -0.763739 -0.270478 6.436998 13 1 0 1.730361 1.532743 4.081329 14 1 0 1.823912 1.174098 1.641701 15 6 0 -0.253423 -1.529437 -0.620508 16 6 0 -0.246082 -1.628614 -2.089072 17 6 0 0.244093 -0.616488 -2.916344 18 6 0 0.247272 -0.741691 -4.305242 19 6 0 -0.252808 -1.900365 -4.897214 20 6 0 -0.749783 -2.925653 -4.083971 21 6 0 -0.741573 -2.787817 -2.708411 22 1 0 -1.125681 -3.593043 -2.092891 23 1 0 -1.135678 -3.824062 -4.550475 24 8 0 -0.293627 -2.131416 -6.243876 25 6 0 0.124070 -1.088975 -7.124869 26 1 0 -0.080724 -1.450160 -8.129998 27 1 0 -0.439742 -0.170222 -6.946417 28 1 0 1.193718 -0.889347 -7.021729 29 1 0 0.640480 0.066866 -4.905157 30 1 0 0.637080 0.295351 -2.485430 31 1 0 -0.653582 -2.357098 -0.077456 32 1 0 -0.285738 0.561560 -0.352854 33 1 0 1.302908 -0.185552 -0.182481 34 8 0 -2.259214 -0.854639 -0.522378 35 1 0 -2.621594 -1.267353 -1.314235 36 8 0 1.488399 -2.571525 -0.344010 37 1 0 1.809484 -2.713346 -1.242031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516065 0.000000 3 C 2.499113 1.403294 0.000000 4 C 3.794802 2.436969 1.384540 0.000000 5 C 4.304522 2.790642 2.385538 1.390451 0.000000 6 C 3.845449 2.427160 2.773362 2.422547 1.389483 7 C 2.579128 1.398345 2.399584 2.788630 2.395509 8 H 2.808122 2.148321 3.382624 3.866785 3.368936 9 H 4.727004 3.408041 3.853662 3.396891 2.144117 10 N 5.755739 4.242270 3.714504 2.453737 1.451804 11 O 6.414310 4.945531 4.107442 2.728190 2.303816 12 O 6.447666 4.945631 4.685818 3.549032 2.304196 13 H 4.651637 3.418719 2.152690 1.080284 2.147776 14 H 2.667713 2.151948 1.083945 2.130856 3.365782 15 C 1.499644 2.614401 3.830735 5.019007 5.267580 16 C 2.584332 3.964632 5.061257 6.339777 6.694749 17 C 3.002777 4.516099 5.363070 6.724630 7.305065 18 C 4.397165 5.910373 6.731019 8.100481 8.698858 19 C 5.243201 6.712882 7.685933 9.024800 9.480693 20 C 5.016051 6.359062 7.485448 8.750259 9.026487 21 C 3.860648 5.099206 6.290037 7.501918 7.703170 22 H 4.175328 5.176833 6.451712 7.547114 7.569430 23 H 5.975349 7.248134 8.423528 9.649385 9.837835 24 O 6.596846 8.074613 9.023364 10.371719 10.845755 25 C 7.238781 8.749800 9.560407 10.934493 11.537599 26 H 8.286639 9.793169 10.631845 12.003433 12.580067 27 H 7.050437 8.542777 9.331329 10.692056 11.301248 28 H 7.178347 8.691905 9.378839 10.763089 11.471183 29 H 5.003044 6.504843 7.168142 8.545755 9.263036 30 H 2.650917 4.117941 4.744389 6.118824 6.848784 31 H 2.254573 2.856393 4.173960 5.173427 5.161949 32 H 1.094686 2.107184 2.909809 4.168681 4.714146 33 H 1.090067 2.106537 2.567798 3.933873 4.709215 34 O 2.636037 3.263358 4.571335 5.541149 5.486212 35 H 3.330579 4.148451 5.462930 6.477704 6.425382 36 O 2.624457 3.356818 4.161259 5.258072 5.640270 37 H 3.162541 4.146319 4.904662 6.076916 6.547477 6 7 8 9 10 6 C 0.000000 7 C 1.387486 0.000000 8 H 2.131524 1.079316 0.000000 9 H 1.080359 2.151141 2.464995 0.000000 10 N 2.453137 3.721946 4.581122 2.661794 0.000000 11 O 3.547537 4.692504 5.633596 3.871105 1.225963 12 O 2.728393 4.113616 4.764042 2.426790 1.226612 13 H 3.398436 3.868854 4.946971 4.283543 2.667158 14 H 3.857177 3.383739 4.283000 4.937447 4.581874 15 C 4.487455 3.115294 2.831188 5.150663 6.693351 16 C 5.939943 4.558094 4.193543 6.583775 8.131842 17 C 6.742869 5.385702 5.197417 7.501495 8.755661 18 C 8.117227 6.750137 6.489057 8.845260 10.149093 19 C 8.745488 7.359203 6.925685 9.360999 10.925110 20 C 8.147790 6.780256 6.208194 8.647639 10.440623 21 C 6.793918 5.438204 4.860836 7.283891 9.103069 22 H 6.539881 5.255796 4.548908 6.895316 8.908580 23 H 8.881445 7.542770 6.880206 9.292634 11.224688 24 O 10.106225 8.719372 8.259211 10.705169 12.290687 25 C 10.914054 9.535440 9.175362 11.589290 12.987197 26 H 11.918600 10.534980 10.126475 12.561192 14.029290 27 H 10.700181 9.336991 8.994224 11.382647 12.738447 28 H 10.954429 9.594904 9.341968 11.698858 12.919291 29 H 8.798231 7.462606 7.297328 9.585339 10.702963 30 H 6.466318 5.179884 5.192108 7.321774 8.283660 31 H 4.187570 2.886915 2.353740 4.673943 6.515683 32 H 4.299116 3.089974 3.261400 5.159244 6.129779 33 H 4.498669 3.369022 3.750133 5.456829 6.131876 34 O 4.486357 3.224907 2.574045 4.909246 6.803146 35 H 5.384311 4.119564 3.375739 5.740862 7.737622 36 O 5.089397 3.960649 3.948272 5.787936 6.984808 37 H 6.017946 4.842462 4.775837 6.724923 7.907400 11 12 13 14 15 11 O 0.000000 12 O 2.156139 0.000000 13 H 2.434551 3.875734 0.000000 14 H 4.764279 5.637163 2.467623 0.000000 15 C 7.508713 7.187057 5.951438 4.091700 0.000000 16 C 8.905318 8.649067 7.209324 5.104776 1.471927 17 C 9.389577 9.413844 7.469646 5.145659 2.520290 18 C 10.774014 10.799995 8.815167 6.443770 3.801118 19 C 11.651906 11.462196 9.814958 7.518144 4.292761 20 C 11.275517 10.850850 9.628111 7.497679 3.767144 21 C 9.969888 9.485567 8.418922 6.418875 2.486191 22 H 9.862148 9.161301 8.517725 6.735942 2.680899 23 H 12.112551 11.553824 10.555452 8.490219 4.635549 24 O 13.009653 12.825313 11.141474 8.808673 5.655640 25 C 13.611710 13.615520 11.620346 9.212150 6.530178 26 H 14.674374 14.630637 12.700167 10.295653 7.511894 27 H 13.335141 13.387711 11.367524 8.982599 6.472967 28 H 13.476125 13.614402 11.376835 8.928043 6.593903 29 H 11.235158 11.433726 9.170254 6.744465 4.658911 30 H 8.805278 9.049429 6.771168 4.383375 2.756951 31 H 7.452042 6.841361 6.173292 4.643579 1.067734 32 H 6.722318 6.857322 4.966873 2.967166 2.108305 33 H 6.650341 6.935109 4.616852 2.334038 2.102393 34 O 7.699774 7.142171 6.542967 5.046873 2.118532 35 H 8.653233 8.032869 7.476105 5.870329 2.481568 36 O 7.719849 7.506598 6.040462 4.252683 2.048497 37 H 8.603920 8.459112 6.809823 4.840283 2.458357 16 17 18 19 20 16 C 0.000000 17 C 1.396083 0.000000 18 C 2.437507 1.394533 0.000000 19 C 2.821268 2.412280 1.393928 0.000000 20 C 2.432211 2.771892 2.410969 1.399844 0.000000 21 C 1.404579 2.393625 2.777466 2.411912 1.382474 22 H 2.152369 3.378496 3.861309 3.389881 2.133333 23 H 3.416120 3.855215 3.387286 2.144831 1.083365 24 O 4.185388 3.695486 2.445856 1.366950 2.346078 25 C 5.078137 4.236665 2.843604 2.400591 3.658424 26 H 6.045823 5.289868 3.903623 3.268516 4.358332 27 H 5.075254 4.111966 2.788256 2.688414 3.985238 28 H 5.191400 4.222608 2.880427 2.761912 4.068680 29 H 3.404552 2.139970 1.080867 2.160561 3.400345 30 H 2.153768 1.082394 2.130521 3.380794 3.854036 31 H 2.177922 3.448888 4.614678 4.857910 4.047799 32 H 2.795154 2.870540 4.195704 5.168497 5.128082 33 H 2.849015 2.963242 4.291948 5.252575 5.190696 34 O 2.665758 3.471935 4.539305 4.925281 4.387759 35 H 2.524666 3.347019 4.177659 4.341611 3.731632 36 O 2.634909 3.462278 4.536523 4.920764 4.372891 37 H 2.473757 3.106540 3.963734 4.274851 3.830345 21 22 23 24 25 21 C 0.000000 22 H 1.083879 0.000000 23 H 2.149959 2.468438 0.000000 24 O 3.623677 4.478766 2.538052 0.000000 25 C 4.810458 5.757868 3.961714 1.427341 0.000000 26 H 5.623136 6.490805 4.422819 2.016654 1.087511 27 H 4.990351 5.978539 4.424411 2.088347 1.092628 28 H 5.094531 6.081367 4.488400 2.088057 1.092994 29 H 3.858105 4.941973 4.291836 2.738096 2.555342 30 H 3.384720 4.287310 4.937271 4.569610 4.868669 31 H 2.667430 2.410895 4.732050 6.181039 7.202701 32 H 4.120043 4.581917 6.129935 6.477370 6.982291 33 H 4.163172 4.599859 6.185857 6.563218 7.099478 34 O 3.289247 3.354141 5.128876 6.182979 7.023378 35 H 2.791060 2.872785 4.383829 5.519729 6.429149 36 O 3.257291 3.306887 5.113607 6.178813 7.073853 37 H 2.943417 3.180099 4.566560 5.457121 6.331428 26 27 28 29 30 26 H 0.000000 27 H 1.779888 0.000000 28 H 1.779600 1.786338 0.000000 29 H 3.636084 2.321602 2.387529 0.000000 30 H 5.951740 4.612668 4.721373 2.430493 0.000000 31 H 8.123678 7.211849 7.334148 5.554898 3.807838 32 H 8.035734 6.635834 6.983395 4.671837 2.338875 33 H 8.165581 6.984833 6.876232 4.775583 2.445029 34 O 7.935764 6.711719 7.359721 5.335367 3.683010 35 H 7.276268 6.138864 6.875680 5.031499 3.799039 36 O 8.021298 7.285311 6.892640 5.337052 3.678233 37 H 7.253455 6.638261 6.091883 4.744959 3.460178 31 32 33 34 35 31 H 0.000000 32 H 2.954610 0.000000 33 H 2.924806 1.763803 0.000000 34 O 2.243522 2.434947 3.640318 0.000000 35 H 2.567146 3.118557 4.225266 0.963685 0.000000 36 O 2.169126 3.600536 2.398617 4.126028 4.419755 37 H 2.747698 3.988183 2.787294 4.530673 4.661605 36 37 36 O 0.000000 37 H 0.964184 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.232903 -0.600656 -0.107733 2 6 0 1.731737 -0.374610 -0.078544 3 6 0 2.557558 -1.496892 0.087999 4 6 0 3.938336 -1.394944 0.090738 5 6 0 4.512343 -0.138409 -0.067349 6 6 0 3.728033 0.999720 -0.209412 7 6 0 2.346466 0.872728 -0.225598 8 1 0 1.742086 1.748615 -0.405795 9 1 0 4.196075 1.966612 -0.324446 10 7 0 5.958648 -0.014103 -0.089387 11 8 0 6.632242 -1.036689 -0.149158 12 8 0 6.449406 1.109270 -0.047362 13 1 0 4.563724 -2.266204 0.220391 14 1 0 2.104730 -2.472355 0.223482 15 6 0 -0.704237 0.502187 0.285252 16 6 0 -2.161694 0.330097 0.172227 17 6 0 -2.754778 -0.853867 -0.269961 18 6 0 -4.139652 -0.991958 -0.358141 19 6 0 -4.965771 0.073089 -0.002839 20 6 0 -4.389246 1.268751 0.441654 21 6 0 -3.014610 1.387922 0.527729 22 1 0 -2.584378 2.318922 0.878348 23 1 0 -5.037103 2.092067 0.717534 24 8 0 -6.331810 0.046644 -0.045150 25 6 0 -6.972816 -1.117002 -0.567016 26 1 0 -8.034544 -0.883315 -0.595395 27 1 0 -6.622692 -1.342402 -1.577186 28 1 0 -6.808705 -1.982358 0.080179 29 1 0 -4.553741 -1.929092 -0.702502 30 1 0 -2.138867 -1.697267 -0.554401 31 1 0 -0.349845 1.448394 0.630440 32 1 0 -0.016666 -0.900592 -1.130519 33 1 0 0.031144 -1.450227 0.544777 34 8 0 -0.512746 1.435156 -1.607121 35 1 0 -1.379541 1.848678 -1.686829 36 8 0 -0.609472 0.070562 2.285517 37 1 0 -1.510602 -0.197227 2.499775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1579532 0.0954804 0.0933098 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1555.8694067543 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.38D-06 NBF= 663 NBsUse= 658 1.00D-06 EigRej= 9.24D-07 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999962 -0.008605 0.001425 -0.000076 Ang= -1.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 24009723. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2014. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2471 2333. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-11 for 2816 2807. Error on total polarization charges = 0.02558 SCF Done: E(RB3LYP) = -1012.37115967 A.U. after 16 cycles NFock= 16 Conv=0.58D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000558827 0.005799617 0.002677969 2 6 0.002109009 -0.003823529 -0.001470775 3 6 0.001491487 -0.000023785 -0.000063492 4 6 -0.000357197 0.001142778 -0.001848216 5 6 0.000416644 -0.001224567 -0.002362246 6 6 -0.001084884 -0.000277507 -0.001067620 7 6 -0.002016631 0.000980438 -0.000840480 8 1 0.000246464 -0.001987711 -0.001958067 9 1 -0.000254157 0.000313696 -0.000005409 10 7 0.000425604 -0.001804836 -0.001910680 11 8 0.004854928 0.005760054 0.002439475 12 8 -0.004964113 -0.004142956 0.003421336 13 1 -0.000210551 0.000266704 -0.000134805 14 1 -0.000039253 -0.000067016 0.000153508 15 6 0.003780990 -0.005426800 0.002796167 16 6 -0.000755617 0.000578584 -0.000746245 17 6 0.000031122 -0.000398871 0.000240234 18 6 -0.000175905 0.000056059 -0.000048558 19 6 0.000530236 -0.000240878 -0.000732762 20 6 0.000188090 -0.000073417 -0.000073749 21 6 0.000171630 -0.000204548 -0.000000070 22 1 -0.000083584 -0.000105643 -0.000035279 23 1 -0.000050967 -0.000037662 0.000005506 24 8 -0.001037972 0.000331875 0.000789311 25 6 0.000359539 -0.000186815 0.000034992 26 1 0.000168263 -0.000036752 0.000018484 27 1 -0.000140961 -0.000046630 -0.000048517 28 1 0.000021043 0.000228964 0.000317300 29 1 0.000054014 -0.000011580 -0.000156150 30 1 0.000032442 -0.000015468 -0.000104931 31 1 -0.001850348 0.001217679 0.001761159 32 1 0.000248037 -0.000021666 -0.000181557 33 1 -0.000641764 0.001450000 -0.001279110 34 8 0.000028966 0.000660671 0.000623945 35 1 -0.000380829 -0.000214799 -0.000401902 36 8 -0.000994306 0.001576102 0.000646840 37 1 -0.000678294 0.000010215 -0.000455607 ------------------------------------------------------------------- Cartesian Forces: Max 0.005799617 RMS 0.001618577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015152130 RMS 0.001821829 Search for a saddle point. Step number 9 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03239 -0.00221 0.00062 0.00396 0.00473 Eigenvalues --- 0.00494 0.01068 0.01121 0.01295 0.01441 Eigenvalues --- 0.01575 0.01600 0.01669 0.01717 0.01908 Eigenvalues --- 0.02093 0.02166 0.02239 0.02406 0.02470 Eigenvalues --- 0.02594 0.02631 0.02720 0.02778 0.02935 Eigenvalues --- 0.03124 0.03189 0.03470 0.03679 0.04048 Eigenvalues --- 0.04225 0.04372 0.04965 0.06051 0.07227 Eigenvalues --- 0.07805 0.08404 0.08730 0.08804 0.09046 Eigenvalues --- 0.10051 0.10775 0.10822 0.11061 0.11524 Eigenvalues --- 0.11799 0.11830 0.11982 0.12266 0.12707 Eigenvalues --- 0.13647 0.14728 0.15771 0.17689 0.18206 Eigenvalues --- 0.18538 0.18740 0.18993 0.19165 0.19530 Eigenvalues --- 0.19572 0.20150 0.21623 0.21936 0.22236 Eigenvalues --- 0.23973 0.27095 0.27423 0.29319 0.29689 Eigenvalues --- 0.30852 0.32053 0.32659 0.33184 0.33197 Eigenvalues --- 0.33348 0.33777 0.34000 0.34369 0.34525 Eigenvalues --- 0.34718 0.34914 0.34965 0.35281 0.35311 Eigenvalues --- 0.35552 0.36030 0.37906 0.38718 0.39239 Eigenvalues --- 0.39900 0.40299 0.41288 0.43399 0.44030 Eigenvalues --- 0.44948 0.46443 0.46910 0.48003 0.49470 Eigenvalues --- 0.49515 0.52634 0.91360 1.04482 2.06242 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D12 D16 1 -0.56829 0.51817 0.20773 -0.20711 -0.20477 D8 D49 D47 R37 D7 1 -0.20383 0.17633 -0.16684 0.16640 0.15559 RFO step: Lambda0=4.410652756D-04 Lambda=-4.07953699D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16174314 RMS(Int)= 0.01503253 Iteration 2 RMS(Cart)= 0.01753579 RMS(Int)= 0.00082820 Iteration 3 RMS(Cart)= 0.00068076 RMS(Int)= 0.00048509 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00048509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86495 -0.00607 0.00000 -0.01856 -0.01856 2.84639 R2 2.83392 0.00015 0.00000 0.01607 0.01607 2.84999 R3 2.06866 -0.00007 0.00000 -0.00131 -0.00131 2.06734 R4 2.05993 -0.00018 0.00000 -0.00233 -0.00233 2.05760 R5 2.65184 -0.00055 0.00000 -0.00319 -0.00312 2.64872 R6 2.64249 -0.00070 0.00000 0.00477 0.00485 2.64734 R7 2.61640 -0.00070 0.00000 -0.00226 -0.00226 2.61414 R8 2.04836 -0.00014 0.00000 -0.00196 -0.00196 2.04640 R9 2.62757 0.00215 0.00000 0.00720 0.00712 2.63469 R10 2.04144 -0.00004 0.00000 -0.00032 -0.00032 2.04113 R11 2.62574 0.00141 0.00000 0.00766 0.00759 2.63333 R12 2.74351 0.00385 0.00000 -0.01652 -0.01652 2.72699 R13 2.62197 -0.00073 0.00000 -0.00519 -0.00519 2.61678 R14 2.04158 0.00002 0.00000 -0.00002 -0.00002 2.04157 R15 2.03961 0.00182 0.00000 0.00409 0.00409 2.04370 R16 2.31673 0.00787 0.00000 0.02032 0.02032 2.33705 R17 2.31796 0.00727 0.00000 0.01770 0.01770 2.33566 R18 2.78154 0.00055 0.00000 0.00136 0.00136 2.78290 R19 2.01772 0.00078 0.00000 0.00434 0.00484 2.02256 R20 4.00345 0.00049 0.00000 -0.11379 -0.11379 3.88966 R21 3.87110 -0.00218 0.00000 0.07965 0.07976 3.95085 R22 2.63821 -0.00034 0.00000 -0.00170 -0.00170 2.63651 R23 2.65427 0.00032 0.00000 0.00071 0.00071 2.65498 R24 2.63529 -0.00006 0.00000 -0.00083 -0.00083 2.63446 R25 2.04543 -0.00004 0.00000 0.00039 0.00039 2.04582 R26 2.63414 -0.00017 0.00000 0.00086 0.00086 2.63500 R27 2.04254 0.00010 0.00000 0.00016 0.00016 2.04270 R28 2.64532 -0.00013 0.00000 -0.00087 -0.00087 2.64446 R29 2.58316 -0.00113 0.00000 -0.00460 -0.00460 2.57856 R30 2.61250 -0.00004 0.00000 0.00119 0.00119 2.61369 R31 2.04726 0.00005 0.00000 0.00011 0.00011 2.04738 R32 2.04823 0.00009 0.00000 0.00053 0.00053 2.04877 R33 2.69728 -0.00011 0.00000 0.00091 0.00091 2.69820 R34 2.05510 -0.00004 0.00000 -0.00027 -0.00027 2.05483 R35 2.06477 0.00002 0.00000 0.00023 0.00023 2.06499 R36 2.06546 0.00010 0.00000 0.00000 0.00000 2.06546 R37 4.09905 -0.00009 0.00000 0.06498 0.06463 4.16368 R38 1.82110 0.00056 0.00000 0.00156 0.00156 1.82266 R39 1.82204 0.00019 0.00000 -0.00094 -0.00094 1.82111 A1 2.09799 -0.01515 0.00000 -0.08858 -0.08839 2.00960 A2 1.85900 0.00488 0.00000 0.02752 0.02710 1.88610 A3 1.86258 0.00525 0.00000 0.03890 0.03863 1.90122 A4 1.87955 0.00402 0.00000 0.01799 0.01807 1.89762 A5 1.87615 0.00421 0.00000 0.01486 0.01534 1.89148 A6 1.87920 -0.00252 0.00000 -0.00503 -0.00581 1.87340 A7 2.05425 0.00473 0.00000 0.03173 0.03167 2.08592 A8 2.17194 -0.00759 0.00000 -0.04282 -0.04283 2.12911 A9 2.05687 0.00285 0.00000 0.01078 0.01064 2.06751 A10 2.12732 -0.00196 0.00000 -0.01006 -0.01021 2.11711 A11 2.08139 0.00107 0.00000 0.00282 0.00288 2.08428 A12 2.07446 0.00089 0.00000 0.00722 0.00729 2.08175 A13 2.06919 0.00033 0.00000 0.00598 0.00565 2.07484 A14 2.11553 -0.00025 0.00000 -0.00224 -0.00211 2.11342 A15 2.09843 -0.00008 0.00000 -0.00383 -0.00370 2.09473 A16 2.11626 0.00020 0.00000 -0.00112 -0.00150 2.11476 A17 2.08330 -0.00022 0.00000 0.00066 0.00085 2.08415 A18 2.08362 0.00002 0.00000 0.00047 0.00066 2.08427 A19 2.08091 -0.00072 0.00000 -0.00218 -0.00250 2.07841 A20 2.09373 0.00032 0.00000 -0.00202 -0.00188 2.09184 A21 2.10837 0.00041 0.00000 0.00440 0.00453 2.11290 A22 2.11549 -0.00069 0.00000 -0.00228 -0.00244 2.11304 A23 2.08895 -0.00114 0.00000 -0.01450 -0.01445 2.07450 A24 2.07744 0.00187 0.00000 0.01718 0.01725 2.09470 A25 2.06767 -0.00081 0.00000 0.00036 0.00036 2.06803 A26 2.06743 -0.00022 0.00000 0.00178 0.00178 2.06921 A27 2.14808 0.00104 0.00000 -0.00213 -0.00214 2.14594 A28 2.10908 0.00158 0.00000 0.02479 0.02426 2.13334 A29 2.12823 -0.00195 0.00000 -0.02486 -0.02412 2.10411 A30 1.60410 -0.00071 0.00000 0.00272 0.00271 1.60681 A31 1.64288 -0.00029 0.00000 -0.02980 -0.02976 1.61313 A32 2.04551 0.00034 0.00000 0.00158 -0.00015 2.04535 A33 1.64326 0.00013 0.00000 0.01366 0.01349 1.65674 A34 1.66710 0.00003 0.00000 -0.02094 -0.02017 1.64693 A35 1.43893 -0.00038 0.00000 0.03225 0.03252 1.47145 A36 2.14613 0.00025 0.00000 -0.00258 -0.00258 2.14355 A37 2.08723 -0.00029 0.00000 0.00138 0.00138 2.08861 A38 2.04980 0.00003 0.00000 0.00121 0.00121 2.05101 A39 2.12455 -0.00004 0.00000 -0.00028 -0.00028 2.12427 A40 2.09706 0.00012 0.00000 -0.00088 -0.00088 2.09619 A41 2.06157 -0.00008 0.00000 0.00115 0.00115 2.06272 A42 2.09067 0.00001 0.00000 0.00008 0.00008 2.09075 A43 2.07882 0.00012 0.00000 0.00076 0.00076 2.07958 A44 2.11369 -0.00013 0.00000 -0.00084 -0.00084 2.11285 A45 2.08227 0.00018 0.00000 0.00024 0.00024 2.08251 A46 2.17680 -0.00048 0.00000 -0.00049 -0.00049 2.17631 A47 2.02409 0.00030 0.00000 0.00023 0.00023 2.02432 A48 2.09776 -0.00017 0.00000 -0.00013 -0.00013 2.09764 A49 2.07566 0.00012 0.00000 0.00033 0.00033 2.07599 A50 2.10976 0.00006 0.00000 -0.00020 -0.00021 2.10956 A51 2.12130 -0.00002 0.00000 -0.00113 -0.00113 2.12017 A52 2.08029 0.00011 0.00000 0.00231 0.00231 2.08261 A53 2.08159 -0.00010 0.00000 -0.00118 -0.00118 2.08041 A54 2.06676 -0.00115 0.00000 -0.00074 -0.00074 2.06602 A55 1.84710 0.00013 0.00000 0.00027 0.00027 1.84737 A56 1.94153 -0.00012 0.00000 -0.00142 -0.00142 1.94011 A57 1.94071 -0.00011 0.00000 0.00004 0.00004 1.94075 A58 1.91033 0.00004 0.00000 0.00100 0.00100 1.91133 A59 1.90940 0.00012 0.00000 0.00069 0.00069 1.91009 A60 1.91347 -0.00005 0.00000 -0.00050 -0.00050 1.91297 A61 1.75336 0.00032 0.00000 0.00058 0.00058 1.75394 A62 1.80521 -0.00069 0.00000 -0.01032 -0.00705 1.79816 A63 2.04636 -0.00026 0.00000 -0.12757 -0.12885 1.91751 A64 3.24698 -0.00100 0.00000 -0.02709 -0.02704 3.21994 A65 2.88111 0.00000 0.00000 0.01886 0.01893 2.90004 D1 2.69740 0.00005 0.00000 -0.09610 -0.09632 2.60108 D2 -0.46114 -0.00011 0.00000 -0.11815 -0.11829 -0.57943 D3 -1.44536 -0.00115 0.00000 -0.11149 -0.11192 -1.55729 D4 1.67929 -0.00131 0.00000 -0.13354 -0.13390 1.54539 D5 0.55846 0.00069 0.00000 -0.08625 -0.08571 0.47275 D6 -2.60008 0.00053 0.00000 -0.10831 -0.10769 -2.70777 D7 3.06611 -0.00036 0.00000 0.04968 0.04967 3.11578 D8 -0.04527 0.00054 0.00000 -0.01130 -0.01102 -0.05628 D9 1.39086 -0.00024 0.00000 0.02969 0.02953 1.42040 D10 -1.49025 -0.00025 0.00000 0.01083 0.01061 -1.47964 D11 0.93566 0.00060 0.00000 0.06155 0.06153 0.99719 D12 -2.17572 0.00151 0.00000 0.00056 0.00085 -2.17487 D13 -0.73958 0.00072 0.00000 0.04156 0.04140 -0.69819 D14 2.66249 0.00072 0.00000 0.02270 0.02247 2.68496 D15 -1.08472 -0.00062 0.00000 0.05082 0.05088 -1.03383 D16 2.08709 0.00029 0.00000 -0.01017 -0.00980 2.07729 D17 -2.75997 -0.00050 0.00000 0.03082 0.03075 -2.72922 D18 0.64210 -0.00050 0.00000 0.01196 0.01183 0.65393 D19 3.11038 -0.00009 0.00000 0.00348 0.00297 3.11335 D20 -0.03655 -0.00010 0.00000 -0.00199 -0.00240 -0.03894 D21 -0.01541 0.00016 0.00000 0.02461 0.02472 0.00931 D22 3.12085 0.00016 0.00000 0.01914 0.01935 3.14020 D23 -3.12330 -0.00002 0.00000 -0.00232 -0.00269 -3.12599 D24 -0.03721 0.00074 0.00000 0.00656 0.00615 -0.03106 D25 0.00133 -0.00016 0.00000 -0.02422 -0.02425 -0.02292 D26 3.08742 0.00060 0.00000 -0.01534 -0.01541 3.07200 D27 0.00810 0.00021 0.00000 0.01320 0.01317 0.02127 D28 3.14100 -0.00006 0.00000 0.00072 0.00072 -3.14147 D29 -3.12818 0.00021 0.00000 0.01866 0.01855 -3.10963 D30 0.00472 -0.00005 0.00000 0.00618 0.00609 0.01081 D31 0.01364 -0.00062 0.00000 -0.05311 -0.05309 -0.03945 D32 -3.12388 -0.00063 0.00000 -0.05618 -0.05621 3.10310 D33 -3.11935 -0.00036 0.00000 -0.04076 -0.04078 3.12305 D34 0.02632 -0.00036 0.00000 -0.04384 -0.04390 -0.01758 D35 -0.02730 0.00063 0.00000 0.05365 0.05357 0.02627 D36 3.13456 0.00022 0.00000 0.04203 0.04187 -3.10676 D37 3.11022 0.00063 0.00000 0.05672 0.05669 -3.11627 D38 -0.01111 0.00022 0.00000 0.04510 0.04499 0.03388 D39 0.16949 -0.00027 0.00000 -0.03068 -0.03065 0.13883 D40 -2.97214 -0.00060 0.00000 -0.03228 -0.03226 -3.00440 D41 -2.96811 -0.00028 0.00000 -0.03369 -0.03371 -3.00182 D42 0.17345 -0.00060 0.00000 -0.03529 -0.03532 0.13813 D43 0.01954 -0.00022 0.00000 -0.01386 -0.01406 0.00547 D44 -3.06691 -0.00088 0.00000 -0.02170 -0.02200 -3.08891 D45 3.14069 0.00019 0.00000 -0.00221 -0.00229 3.13840 D46 0.05424 -0.00048 0.00000 -0.01005 -0.01023 0.04401 D47 0.02491 0.00041 0.00000 -0.01503 -0.01541 0.00950 D48 -3.12408 0.00032 0.00000 -0.01279 -0.01317 -3.13724 D49 3.13768 -0.00049 0.00000 0.04268 0.04291 -3.10260 D50 -0.01131 -0.00058 0.00000 0.04493 0.04516 0.03385 D51 1.67802 -0.00014 0.00000 -0.00056 -0.00053 1.67750 D52 -1.47096 -0.00023 0.00000 0.00169 0.00172 -1.46925 D53 -1.68832 0.00045 0.00000 0.02849 0.02860 -1.65972 D54 1.44588 0.00037 0.00000 0.03073 0.03084 1.47672 D55 2.61548 0.00115 0.00000 0.29124 0.29068 2.90616 D56 0.50168 -0.00037 0.00000 0.26488 0.26471 0.76639 D57 -1.53887 -0.00070 0.00000 0.26436 0.26510 -1.27378 D58 -2.02002 -0.00140 0.00000 -0.27816 -0.28001 -2.30004 D59 0.10157 0.00016 0.00000 -0.26072 -0.26203 -0.16047 D60 3.13352 -0.00001 0.00000 0.00524 0.00524 3.13876 D61 -0.00640 -0.00002 0.00000 0.00535 0.00535 -0.00105 D62 -0.00083 0.00008 0.00000 0.00304 0.00304 0.00221 D63 -3.14075 0.00007 0.00000 0.00315 0.00315 -3.13760 D64 -3.13774 0.00002 0.00000 -0.00500 -0.00500 3.14044 D65 0.00307 0.00006 0.00000 -0.00193 -0.00193 0.00114 D66 -0.00314 -0.00006 0.00000 -0.00289 -0.00289 -0.00604 D67 3.13767 -0.00002 0.00000 0.00017 0.00018 3.13785 D68 0.00361 -0.00004 0.00000 -0.00202 -0.00202 0.00160 D69 -3.13751 -0.00000 0.00000 -0.00033 -0.00033 -3.13784 D70 -3.13962 -0.00002 0.00000 -0.00213 -0.00213 3.14144 D71 0.00244 0.00001 0.00000 -0.00044 -0.00044 0.00200 D72 -0.00244 -0.00003 0.00000 0.00072 0.00072 -0.00172 D73 -3.13686 0.00001 0.00000 0.00376 0.00375 -3.13310 D74 3.13867 -0.00006 0.00000 -0.00100 -0.00099 3.13767 D75 0.00425 -0.00003 0.00000 0.00204 0.00204 0.00629 D76 -0.00143 0.00004 0.00000 -0.00059 -0.00059 -0.00202 D77 -3.14010 0.00000 0.00000 -0.00075 -0.00075 -3.14085 D78 3.13360 0.00001 0.00000 -0.00337 -0.00337 3.13023 D79 -0.00507 -0.00003 0.00000 -0.00352 -0.00353 -0.00860 D80 -0.07246 0.00016 0.00000 -0.01268 -0.01268 -0.08515 D81 3.07609 0.00019 0.00000 -0.00974 -0.00974 3.06635 D82 0.00431 0.00001 0.00000 0.00172 0.00172 0.00603 D83 -3.13651 -0.00004 0.00000 -0.00135 -0.00135 -3.13785 D84 -3.14027 0.00004 0.00000 0.00189 0.00188 -3.13838 D85 0.00211 -0.00000 0.00000 -0.00119 -0.00118 0.00092 D86 -3.04830 -0.00041 0.00000 -0.02121 -0.02121 -3.06951 D87 -0.97498 -0.00034 0.00000 -0.02061 -0.02061 -0.99560 D88 1.16313 -0.00057 0.00000 -0.02222 -0.02222 1.14091 D89 1.17342 -0.00073 0.00000 0.24013 0.23596 1.40939 Item Value Threshold Converged? Maximum Force 0.015152 0.000450 NO RMS Force 0.001822 0.000300 NO Maximum Displacement 0.830388 0.001800 NO RMS Displacement 0.170337 0.001200 NO Predicted change in Energy=-3.013572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.273016 -0.066532 0.031456 2 6 0 0.172648 -0.032065 1.533958 3 6 0 1.112678 0.700027 2.272194 4 6 0 1.036103 0.784123 3.650854 5 6 0 0.014571 0.102875 4.311323 6 6 0 -0.947705 -0.615519 3.604381 7 6 0 -0.863635 -0.674898 2.223471 8 1 0 -1.629070 -1.186850 1.656362 9 1 0 -1.748570 -1.108863 4.135780 10 7 0 -0.047955 0.143443 5.752457 11 8 0 0.719074 0.903729 6.355031 12 8 0 -0.866382 -0.581429 6.328981 13 1 0 1.762307 1.349351 4.216361 14 1 0 1.920932 1.202059 1.755110 15 6 0 -0.219748 -1.337053 -0.614666 16 6 0 -0.223247 -1.525248 -2.075231 17 6 0 0.236355 -0.552924 -2.963985 18 6 0 0.225560 -0.756855 -4.343042 19 6 0 -0.255963 -1.958170 -4.861969 20 6 0 -0.721001 -2.945498 -3.986069 21 6 0 -0.699495 -2.729490 -2.620104 22 1 0 -1.060417 -3.506717 -1.955981 23 1 0 -1.093163 -3.876865 -4.395779 24 8 0 -0.303625 -2.266766 -6.190278 25 6 0 0.070097 -1.262593 -7.134020 26 1 0 -0.112524 -1.694476 -8.115089 27 1 0 -0.536895 -0.362035 -7.012959 28 1 0 1.128598 -1.006719 -7.040510 29 1 0 0.594815 0.023442 -4.993610 30 1 0 0.615925 0.389203 -2.589359 31 1 0 -0.558806 -2.156312 -0.015180 32 1 0 -0.301247 0.775378 -0.366319 33 1 0 1.312108 0.084437 -0.256736 34 8 0 -2.179812 -0.717202 -0.511690 35 1 0 -2.597724 -1.357799 -1.099286 36 8 0 1.616658 -2.296478 -0.335107 37 1 0 1.796308 -2.678413 -1.201448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506245 0.000000 3 C 2.512678 1.401644 0.000000 4 C 3.795518 2.427544 1.383344 0.000000 5 C 4.291009 2.785131 2.391752 1.394219 0.000000 6 C 3.815409 2.425338 2.783984 2.428303 1.393497 7 C 2.543033 1.400910 2.408030 2.788399 2.394849 8 H 2.741052 2.143526 3.384780 3.868577 3.378427 9 H 4.692413 3.408820 3.864166 3.401904 2.146577 10 N 5.733844 4.227908 3.710672 2.449977 1.443060 11 O 6.413109 4.941360 4.106821 2.725323 2.305305 12 O 6.420449 4.936966 4.692156 3.557604 2.305492 13 H 4.662204 3.410369 2.150216 1.080117 2.148790 14 H 2.701099 2.151387 1.082907 2.133410 3.372928 15 C 1.508149 2.544317 3.776110 4.926582 5.137476 16 C 2.610031 3.925885 5.063265 6.301366 6.595106 17 C 3.034895 4.528448 5.454851 6.795836 7.308171 18 C 4.428885 5.921760 6.831605 8.181318 8.699522 19 C 5.272923 6.693390 7.735339 9.036469 9.405870 20 C 5.041530 6.305347 7.471150 8.678715 8.870195 21 C 3.881739 5.029211 6.243408 7.394775 7.521760 22 H 4.190802 5.076744 6.347952 7.365005 7.311898 23 H 5.998791 7.179592 8.383051 9.539753 9.637377 24 O 6.624463 8.055094 9.078612 10.389931 10.770333 25 C 7.267447 8.755487 9.665180 11.019788 11.526641 26 H 8.316552 9.795358 10.729884 12.078916 12.556367 27 H 7.096975 8.582664 9.490160 10.839968 11.347230 28 H 7.185310 8.682470 9.467824 10.840708 11.460209 29 H 5.036163 6.541440 7.315590 8.689081 9.323345 30 H 2.682154 4.168417 4.896741 6.266799 6.932750 31 H 2.249730 2.728971 4.023011 4.962833 4.914400 32 H 1.093990 2.118394 2.994430 4.233942 4.736279 33 H 1.088833 2.125682 2.610404 3.979322 4.748800 34 O 2.595139 3.191889 4.538616 5.470179 5.361838 35 H 3.344712 4.045554 5.419281 6.352666 6.183231 36 O 2.629144 3.272023 4.003880 5.070999 5.469268 37 H 3.265332 4.137858 4.893607 6.009318 6.426570 6 7 8 9 10 6 C 0.000000 7 C 1.384740 0.000000 8 H 2.141368 1.081480 0.000000 9 H 1.080350 2.151362 2.483521 0.000000 10 N 2.449450 3.713321 4.587767 2.659700 0.000000 11 O 3.557013 4.697533 5.653476 3.881348 1.236714 12 O 2.726026 4.106574 4.773007 2.422100 1.235978 13 H 3.402852 3.868432 4.948470 4.286673 2.662865 14 H 3.866843 3.390597 4.280088 4.947039 4.579952 15 C 4.341761 2.984638 2.676998 4.995609 6.539238 16 C 5.797452 4.428548 4.001955 6.409107 8.005496 17 C 6.674530 5.304202 5.022876 7.392947 8.748835 18 C 8.034803 6.656738 6.294235 8.712722 10.139252 19 C 8.600018 7.226308 6.705893 9.160169 10.822481 20 C 7.943245 6.613196 5.979503 8.390087 10.238820 21 C 6.578351 5.263888 4.640260 7.026305 8.875699 22 H 6.268122 5.052300 4.330608 6.582766 8.588874 23 H 8.640608 7.356613 6.644681 8.993270 10.965493 24 O 9.953733 8.581307 8.030740 10.490762 12.186197 25 C 10.805919 9.422308 8.953419 11.416636 12.963493 26 H 11.798630 10.415831 9.901457 12.373496 13.988958 27 H 10.628308 9.247502 8.776690 11.239230 12.784773 28 H 10.852548 9.481585 9.125391 11.541144 12.898339 29 H 8.758601 7.396014 7.115659 9.493120 10.765942 30 H 6.466593 5.146333 5.054710 7.284403 8.371799 31 H 3.953038 2.701679 2.208931 4.443328 6.230208 32 H 4.256638 3.021026 3.115236 5.090580 6.156535 33 H 4.528236 3.385539 3.731842 5.485063 6.161465 34 O 4.297729 3.035658 2.285680 4.683839 6.672710 35 H 5.039646 3.809742 2.925937 5.309327 7.463339 36 O 4.992109 3.915060 3.966355 5.720491 6.766283 37 H 5.906025 4.776970 4.703728 6.596639 7.727934 11 12 13 14 15 11 O 0.000000 12 O 2.172566 0.000000 13 H 2.420913 3.886010 0.000000 14 H 4.763689 5.645373 2.470752 0.000000 15 C 7.381000 7.014508 5.872319 4.079882 0.000000 16 C 8.823674 8.481462 7.196519 5.167904 1.472645 17 C 9.444517 9.358208 7.583176 5.309202 2.518370 18 C 10.837428 10.729174 8.947686 6.625639 3.799436 19 C 11.617325 11.291828 9.870623 7.649291 4.292631 20 C 11.127835 10.583488 9.586053 7.559311 3.768914 21 C 9.785993 9.204789 8.332747 6.439427 2.488137 22 H 9.575569 8.788375 8.345476 6.695761 2.685758 23 H 11.904545 11.221934 10.470721 8.527232 4.637922 24 O 12.980089 12.644718 11.209037 8.950452 5.653216 25 C 13.677303 13.512711 11.769324 9.408333 6.526219 26 H 14.725033 14.506493 12.839180 10.485499 7.509700 27 H 13.486392 13.347811 11.589340 9.239391 6.479923 28 H 13.537283 13.524204 11.518238 9.103265 6.574088 29 H 11.383408 11.432498 9.377880 6.978033 4.657210 30 H 8.959770 9.092642 6.968063 4.608491 2.752766 31 H 7.181672 6.543947 5.965165 4.534500 1.070294 32 H 6.799564 6.854732 5.058524 3.101709 2.128539 33 H 6.688676 6.968562 4.670256 2.380603 2.120219 34 O 7.627766 6.966944 6.493490 5.063403 2.058317 35 H 8.466552 7.666775 7.388819 5.926104 2.426944 36 O 7.470269 7.315527 5.833451 4.086729 2.090702 37 H 8.431639 8.258003 6.751052 4.880044 2.491594 16 17 18 19 20 16 C 0.000000 17 C 1.395182 0.000000 18 C 2.436148 1.394095 0.000000 19 C 2.820354 2.412351 1.394384 0.000000 20 C 2.432318 2.772291 2.411134 1.399385 0.000000 21 C 1.404954 2.394057 2.777684 2.411973 1.383106 22 H 2.154366 3.379732 3.861805 3.389678 2.133408 23 H 3.416401 3.855676 3.387665 2.144674 1.083425 24 O 4.182095 3.692939 2.443798 1.364517 2.343804 25 C 5.074089 4.233257 2.840686 2.398407 3.656173 26 H 6.043242 5.287602 3.901510 3.266940 4.357076 27 H 5.082577 4.126566 2.804582 2.693199 3.983747 28 H 5.172074 4.197629 2.855564 2.751056 4.063187 29 H 3.403616 2.140109 1.080949 2.160541 3.400164 30 H 2.152594 1.082599 2.131018 3.381583 3.854660 31 H 2.180516 3.449433 4.615636 4.860282 4.051799 32 H 2.866940 2.966693 4.294133 5.261672 5.208042 33 H 2.873208 2.982058 4.311177 5.276292 5.217467 34 O 2.631681 3.446534 4.524007 4.915905 4.377755 35 H 2.572674 3.486679 4.342121 4.472368 3.791622 36 O 2.647278 3.443286 4.513217 4.910564 4.383537 37 H 2.484329 3.171387 4.003654 4.257932 3.763282 21 22 23 24 25 21 C 0.000000 22 H 1.084162 0.000000 23 H 2.150457 2.467934 0.000000 24 O 3.621735 4.476548 2.536930 0.000000 25 C 4.808273 5.755540 3.960499 1.427824 0.000000 26 H 5.622335 6.489787 4.422413 2.017160 1.087368 27 H 4.992840 5.977970 4.417362 2.087874 1.092748 28 H 5.084275 6.074061 4.490942 2.088511 1.092996 29 H 3.858419 4.942571 4.291744 2.735738 2.551582 30 H 3.384896 4.288296 4.937962 4.567971 4.866241 31 H 2.670946 2.417005 4.736611 6.181355 7.202231 32 H 4.185958 4.630302 6.205404 6.570627 7.077640 33 H 4.189301 4.627385 6.213607 6.583743 7.117170 34 O 3.268952 3.334728 5.123516 6.177992 7.015325 35 H 2.792436 2.777605 4.413192 5.657500 6.598814 36 O 3.282267 3.355390 5.131258 6.162093 7.048829 37 H 2.871276 3.068596 4.470915 5.428406 6.338750 26 27 28 29 30 26 H 0.000000 27 H 1.780500 0.000000 28 H 1.779919 1.786125 0.000000 29 H 3.632521 2.346728 2.352862 0.000000 30 H 5.950298 4.632665 4.692993 2.432005 0.000000 31 H 8.125330 7.224183 7.316021 5.555801 3.806053 32 H 8.135062 6.747374 7.054442 4.772855 2.435619 33 H 8.182165 7.018881 6.873419 4.791263 2.453300 34 O 7.939800 6.715044 7.324949 5.323036 3.654720 35 H 7.450575 6.341143 7.021886 5.221675 3.949667 36 O 7.992534 7.278294 6.845737 5.303568 3.646368 37 H 7.239489 6.677058 6.110241 4.808752 3.567895 31 32 33 34 35 31 H 0.000000 32 H 2.963856 0.000000 33 H 2.929100 1.758499 0.000000 34 O 2.223784 2.403733 3.591814 0.000000 35 H 2.443378 3.218927 4.251673 0.964512 0.000000 36 O 2.203326 3.621551 2.401593 4.115637 4.384758 37 H 2.688193 4.126238 2.959775 4.486829 4.589333 36 37 36 O 0.000000 37 H 0.963688 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.237420 -0.763009 -0.350743 2 6 0 1.716750 -0.500914 -0.242743 3 6 0 2.599764 -1.578871 -0.091415 4 6 0 3.967443 -1.383274 -0.021859 5 6 0 4.465369 -0.082260 -0.079098 6 6 0 3.615214 1.008401 -0.250937 7 6 0 2.250174 0.791205 -0.334589 8 1 0 1.580527 1.620660 -0.516734 9 1 0 4.026665 2.004605 -0.324714 10 7 0 5.886398 0.138600 0.040563 11 8 0 6.638029 -0.843495 0.041301 12 8 0 6.297831 1.300183 0.135901 13 1 0 4.644820 -2.216481 0.094666 14 1 0 2.204166 -2.584222 -0.017534 15 6 0 -0.648157 0.324501 0.203861 16 6 0 -2.117646 0.244378 0.150350 17 6 0 -2.795993 -0.841574 -0.403804 18 6 0 -4.188611 -0.894982 -0.439382 19 6 0 -4.935966 0.157898 0.087127 20 6 0 -4.273196 1.255679 0.647387 21 6 0 -2.890916 1.291491 0.679032 22 1 0 -2.393995 2.148226 1.120035 23 1 0 -4.859843 2.070062 1.055352 24 8 0 -6.299397 0.205555 0.113381 25 6 0 -7.027447 -0.842343 -0.527347 26 1 0 -8.076216 -0.566030 -0.449209 27 1 0 -6.750184 -0.928308 -1.580833 28 1 0 -6.865252 -1.799994 -0.026110 29 1 0 -4.671471 -1.758154 -0.875539 30 1 0 -2.241589 -1.673229 -0.819744 31 1 0 -0.222214 1.182066 0.682072 32 1 0 -0.005064 -0.908580 -1.407542 33 1 0 0.004623 -1.692381 0.166587 34 8 0 -0.469843 1.447482 -1.511886 35 1 0 -1.176851 2.089322 -1.375997 36 8 0 -0.517987 -0.437463 2.146411 37 1 0 -1.437184 -0.453823 2.435383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1878880 0.0969771 0.0947457 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1562.2327899268 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.49D-06 NBF= 663 NBsUse= 658 1.00D-06 EigRej= 9.27D-07 NBFU= 658 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998599 -0.052897 -0.001295 0.000365 Ang= -6.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23874123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 951. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1957 356. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 495. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-14 for 1706 1634. Error on total polarization charges = 0.02547 SCF Done: E(RB3LYP) = -1012.37270853 A.U. after 16 cycles NFock= 16 Conv=0.48D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061662 -0.002807987 -0.001198729 2 6 -0.000011547 0.000460823 0.001150148 3 6 -0.000767037 -0.001191898 -0.000816214 4 6 0.000456540 -0.000893695 0.001572523 5 6 0.000142106 0.000571878 -0.006384205 6 6 0.001626073 -0.000519399 0.000312517 7 6 -0.000822605 0.001151997 0.001317937 8 1 0.000298298 0.000020392 -0.000807937 9 1 0.000193314 -0.000376220 -0.000007028 10 7 -0.000711506 0.002029531 0.009146364 11 8 -0.002739404 -0.003442632 -0.001658791 12 8 0.002931951 0.002725633 -0.001655486 13 1 0.000233669 -0.000342439 0.000161855 14 1 0.000244893 0.000555324 0.000031449 15 6 -0.004402460 0.000622751 -0.001265219 16 6 0.000724453 0.000200698 0.000348465 17 6 -0.000067273 -0.000027367 -0.000116763 18 6 -0.000208303 0.000095760 -0.000119575 19 6 0.000670384 0.000102818 0.000837896 20 6 0.000161524 -0.000088522 0.000342398 21 6 0.000177566 0.000454182 -0.000039282 22 1 0.000042036 -0.000091330 0.000071447 23 1 0.000020575 -0.000021069 -0.000005642 24 8 -0.000998205 0.000229673 -0.001454540 25 6 0.000376754 -0.000325612 0.000341436 26 1 0.000121904 -0.000033218 -0.000020903 27 1 -0.000079920 -0.000022910 -0.000015012 28 1 -0.000012334 0.000118221 0.000098456 29 1 -0.000001816 -0.000016463 -0.000066769 30 1 -0.000005409 0.000049841 0.000070579 31 1 0.001275548 0.001206761 0.000196099 32 1 -0.001134338 -0.000504020 -0.000128982 33 1 0.000177277 0.000425171 0.000427166 34 8 0.001683438 -0.000482676 -0.001013695 35 1 -0.000442973 0.000174030 -0.000344790 36 8 0.001572933 0.000444177 0.001126738 37 1 -0.000664444 -0.000452202 -0.000433913 ------------------------------------------------------------------- Cartesian Forces: Max 0.009146364 RMS 0.001461537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005883835 RMS 0.000905577 Search for a saddle point. Step number 10 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03343 -0.00042 0.00091 0.00386 0.00472 Eigenvalues --- 0.00512 0.01076 0.01196 0.01295 0.01441 Eigenvalues --- 0.01585 0.01604 0.01668 0.01718 0.01909 Eigenvalues --- 0.02093 0.02168 0.02239 0.02406 0.02471 Eigenvalues --- 0.02594 0.02631 0.02720 0.02785 0.02932 Eigenvalues --- 0.03127 0.03189 0.03468 0.03680 0.04059 Eigenvalues --- 0.04225 0.04373 0.04960 0.06033 0.07251 Eigenvalues --- 0.07807 0.08412 0.08747 0.08805 0.09046 Eigenvalues --- 0.10067 0.10775 0.10821 0.11062 0.11532 Eigenvalues --- 0.11800 0.11831 0.12030 0.12272 0.12707 Eigenvalues --- 0.13647 0.14730 0.15780 0.17689 0.18208 Eigenvalues --- 0.18539 0.18738 0.18995 0.19161 0.19562 Eigenvalues --- 0.19575 0.20158 0.21624 0.22107 0.22245 Eigenvalues --- 0.23973 0.27096 0.27457 0.29322 0.29698 Eigenvalues --- 0.30892 0.32065 0.32657 0.33183 0.33197 Eigenvalues --- 0.33347 0.33776 0.33998 0.34098 0.34523 Eigenvalues --- 0.34715 0.34914 0.34963 0.35282 0.35311 Eigenvalues --- 0.35553 0.36030 0.37912 0.38719 0.39240 Eigenvalues --- 0.39899 0.40430 0.41290 0.43399 0.44030 Eigenvalues --- 0.44961 0.46442 0.46938 0.48003 0.49470 Eigenvalues --- 0.49515 0.52690 0.91361 1.04482 2.06317 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D12 D16 1 -0.57065 0.52019 0.20953 -0.20079 -0.19900 D8 D49 R37 D47 D7 1 -0.19734 0.17870 0.16930 -0.16801 0.16097 RFO step: Lambda0=1.719074198D-04 Lambda=-1.79216961D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10046854 RMS(Int)= 0.03346149 Iteration 2 RMS(Cart)= 0.02802077 RMS(Int)= 0.00810823 Iteration 3 RMS(Cart)= 0.00833997 RMS(Int)= 0.00085934 Iteration 4 RMS(Cart)= 0.00028522 RMS(Int)= 0.00080816 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00080816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84639 0.00230 0.00000 0.00576 0.00576 2.85215 R2 2.84999 -0.00116 0.00000 -0.00678 -0.00678 2.84320 R3 2.06734 0.00026 0.00000 0.00102 0.00102 2.06836 R4 2.05760 0.00011 0.00000 0.00005 0.00005 2.05764 R5 2.64872 0.00006 0.00000 -0.00357 -0.00348 2.64524 R6 2.64734 -0.00024 0.00000 0.00032 0.00042 2.64775 R7 2.61414 0.00077 0.00000 0.00446 0.00446 2.61860 R8 2.04640 0.00042 0.00000 0.00054 0.00054 2.04694 R9 2.63469 -0.00131 0.00000 -0.00394 -0.00404 2.63066 R10 2.04113 0.00006 0.00000 0.00007 0.00007 2.04120 R11 2.63333 -0.00002 0.00000 -0.00001 -0.00010 2.63323 R12 2.72699 0.00588 0.00000 -0.00242 -0.00242 2.72457 R13 2.61678 0.00057 0.00000 0.00025 0.00025 2.61703 R14 2.04157 0.00003 0.00000 0.00019 0.00019 2.04175 R15 2.04370 0.00020 0.00000 0.00563 0.00563 2.04933 R16 2.33705 -0.00462 0.00000 -0.01497 -0.01497 2.32208 R17 2.33566 -0.00431 0.00000 -0.01239 -0.01239 2.32327 R18 2.78290 -0.00035 0.00000 -0.00190 -0.00190 2.78099 R19 2.02256 -0.00120 0.00000 0.00915 0.00940 2.03196 R20 3.88966 -0.00135 0.00000 0.04530 0.04530 3.93496 R21 3.95085 0.00081 0.00000 -0.04825 -0.04826 3.90260 R22 2.63651 0.00012 0.00000 0.00087 0.00087 2.63738 R23 2.65498 -0.00040 0.00000 -0.00148 -0.00148 2.65350 R24 2.63446 0.00006 0.00000 -0.00072 -0.00072 2.63374 R25 2.04582 0.00007 0.00000 -0.00004 -0.00004 2.04577 R26 2.63500 -0.00011 0.00000 0.00025 0.00024 2.63525 R27 2.04270 0.00003 0.00000 -0.00006 -0.00006 2.04264 R28 2.64446 0.00022 0.00000 -0.00071 -0.00071 2.64374 R29 2.57856 0.00105 0.00000 0.00498 0.00498 2.58355 R30 2.61369 -0.00001 0.00000 0.00085 0.00085 2.61455 R31 2.04738 0.00001 0.00000 0.00002 0.00002 2.04739 R32 2.04877 0.00010 0.00000 0.00077 0.00077 2.04954 R33 2.69820 -0.00035 0.00000 -0.00112 -0.00112 2.69707 R34 2.05483 0.00001 0.00000 0.00005 0.00005 2.05488 R35 2.06499 0.00002 0.00000 0.00022 0.00022 2.06521 R36 2.06546 0.00002 0.00000 0.00035 0.00035 2.06581 R37 4.16368 0.00007 0.00000 0.02667 0.02656 4.19024 R38 1.82266 0.00029 0.00000 0.00166 0.00166 1.82432 R39 1.82111 0.00044 0.00000 0.00030 0.00030 1.82141 A1 2.00960 0.00458 0.00000 0.01039 0.01040 2.02001 A2 1.88610 -0.00071 0.00000 -0.00190 -0.00188 1.88422 A3 1.90122 -0.00229 0.00000 -0.00485 -0.00485 1.89637 A4 1.89762 -0.00167 0.00000 -0.00636 -0.00636 1.89126 A5 1.89148 -0.00099 0.00000 -0.00339 -0.00339 1.88810 A6 1.87340 0.00091 0.00000 0.00608 0.00607 1.87947 A7 2.08592 -0.00183 0.00000 0.01034 0.01033 2.09626 A8 2.12911 0.00259 0.00000 -0.01087 -0.01088 2.11823 A9 2.06751 -0.00075 0.00000 0.00107 0.00097 2.06849 A10 2.11711 0.00086 0.00000 0.00030 0.00013 2.11724 A11 2.08428 -0.00013 0.00000 0.00263 0.00271 2.08698 A12 2.08175 -0.00074 0.00000 -0.00294 -0.00286 2.07889 A13 2.07484 -0.00037 0.00000 -0.00041 -0.00079 2.07405 A14 2.11342 0.00031 0.00000 0.00024 0.00040 2.11382 A15 2.09473 0.00006 0.00000 0.00039 0.00055 2.09528 A16 2.11476 -0.00009 0.00000 0.00121 0.00077 2.11553 A17 2.08415 -0.00031 0.00000 -0.00207 -0.00185 2.08230 A18 2.08427 0.00041 0.00000 0.00085 0.00107 2.08534 A19 2.07841 0.00053 0.00000 0.00109 0.00073 2.07914 A20 2.09184 -0.00020 0.00000 -0.00022 -0.00006 2.09178 A21 2.11290 -0.00033 0.00000 -0.00095 -0.00079 2.11211 A22 2.11304 -0.00016 0.00000 -0.00134 -0.00149 2.11155 A23 2.07450 -0.00076 0.00000 -0.01861 -0.01853 2.05597 A24 2.09470 0.00093 0.00000 0.02003 0.02010 2.11480 A25 2.06803 0.00070 0.00000 0.00231 0.00230 2.07034 A26 2.06921 0.00013 0.00000 -0.00017 -0.00018 2.06903 A27 2.14594 -0.00082 0.00000 -0.00213 -0.00213 2.14382 A28 2.13334 -0.00058 0.00000 -0.00367 -0.00375 2.12959 A29 2.10411 -0.00038 0.00000 -0.00289 -0.00047 2.10364 A30 1.60681 0.00102 0.00000 0.00327 0.00331 1.61012 A31 1.61313 -0.00096 0.00000 -0.02131 -0.02144 1.59169 A32 2.04535 0.00094 0.00000 0.00735 0.00460 2.04995 A33 1.65674 -0.00084 0.00000 -0.02634 -0.02645 1.63029 A34 1.64693 0.00048 0.00000 0.01505 0.01518 1.66211 A35 1.47145 0.00051 0.00000 -0.00348 -0.00333 1.46812 A36 2.14355 -0.00010 0.00000 -0.00031 -0.00035 2.14320 A37 2.08861 0.00016 0.00000 0.00110 0.00106 2.08967 A38 2.05101 -0.00006 0.00000 -0.00085 -0.00088 2.05013 A39 2.12427 0.00009 0.00000 0.00028 0.00027 2.12454 A40 2.09619 -0.00010 0.00000 -0.00061 -0.00061 2.09557 A41 2.06272 0.00001 0.00000 0.00034 0.00033 2.06306 A42 2.09075 -0.00004 0.00000 0.00025 0.00025 2.09100 A43 2.07958 0.00008 0.00000 0.00022 0.00022 2.07980 A44 2.11285 -0.00005 0.00000 -0.00048 -0.00048 2.11237 A45 2.08251 -0.00012 0.00000 -0.00028 -0.00029 2.08222 A46 2.17631 -0.00030 0.00000 -0.00168 -0.00167 2.17464 A47 2.02432 0.00042 0.00000 0.00195 0.00195 2.02627 A48 2.09764 0.00005 0.00000 -0.00031 -0.00032 2.09732 A49 2.07599 -0.00003 0.00000 0.00044 0.00044 2.07643 A50 2.10956 -0.00002 0.00000 -0.00012 -0.00012 2.10944 A51 2.12017 0.00007 0.00000 0.00090 0.00090 2.12107 A52 2.08261 -0.00005 0.00000 0.00033 0.00033 2.08294 A53 2.08041 -0.00002 0.00000 -0.00123 -0.00123 2.07918 A54 2.06602 -0.00070 0.00000 -0.00316 -0.00316 2.06286 A55 1.84737 0.00006 0.00000 0.00021 0.00021 1.84758 A56 1.94011 -0.00008 0.00000 -0.00050 -0.00050 1.93961 A57 1.94075 0.00001 0.00000 0.00099 0.00099 1.94174 A58 1.91133 0.00004 0.00000 0.00056 0.00056 1.91190 A59 1.91009 0.00001 0.00000 -0.00041 -0.00041 1.90968 A60 1.91297 -0.00002 0.00000 -0.00082 -0.00082 1.91215 A61 1.75394 0.00075 0.00000 0.02149 0.02149 1.77543 A62 1.79816 -0.00044 0.00000 0.01314 0.01744 1.81560 A63 1.91751 -0.00044 0.00000 -0.21255 -0.21298 1.70453 A64 3.21994 0.00006 0.00000 -0.01804 -0.01813 3.20181 A65 2.90004 0.00051 0.00000 0.02579 0.02570 2.92574 D1 2.60108 -0.00072 0.00000 -0.09874 -0.09873 2.50235 D2 -0.57943 -0.00049 0.00000 -0.08225 -0.08226 -0.66169 D3 -1.55729 -0.00033 0.00000 -0.10140 -0.10139 -1.65867 D4 1.54539 -0.00010 0.00000 -0.08491 -0.08492 1.46047 D5 0.47275 -0.00087 0.00000 -0.09782 -0.09781 0.37494 D6 -2.70777 -0.00063 0.00000 -0.08133 -0.08134 -2.78910 D7 3.11578 0.00103 0.00000 0.10221 0.10219 -3.06522 D8 -0.05628 0.00023 0.00000 0.13388 0.13376 0.07747 D9 1.42040 0.00143 0.00000 0.13183 0.13184 1.55224 D10 -1.47964 0.00092 0.00000 0.10603 0.10614 -1.37350 D11 0.99719 0.00009 0.00000 0.10239 0.10238 1.09957 D12 -2.17487 -0.00071 0.00000 0.13406 0.13395 -2.04092 D13 -0.69819 0.00049 0.00000 0.13201 0.13203 -0.56615 D14 2.68496 -0.00002 0.00000 0.10621 0.10633 2.79129 D15 -1.03383 0.00045 0.00000 0.10045 0.10043 -0.93340 D16 2.07729 -0.00035 0.00000 0.13212 0.13200 2.20929 D17 -2.72922 0.00085 0.00000 0.13007 0.13009 -2.59913 D18 0.65393 0.00035 0.00000 0.10427 0.10439 0.75832 D19 3.11335 0.00022 0.00000 0.00053 0.00062 3.11398 D20 -0.03894 0.00025 0.00000 -0.00148 -0.00142 -0.04036 D21 0.00931 -0.00008 0.00000 -0.01509 -0.01511 -0.00580 D22 3.14020 -0.00006 0.00000 -0.01711 -0.01715 3.12305 D23 -3.12599 -0.00007 0.00000 0.00067 0.00076 -3.12523 D24 -0.03106 0.00004 0.00000 0.00322 0.00326 -0.02781 D25 -0.02292 0.00014 0.00000 0.01719 0.01718 -0.00574 D26 3.07200 0.00025 0.00000 0.01974 0.01968 3.09169 D27 0.02127 -0.00033 0.00000 -0.02252 -0.02250 -0.00123 D28 -3.14147 0.00001 0.00000 -0.01071 -0.01072 3.13100 D29 -3.10963 -0.00036 0.00000 -0.02053 -0.02050 -3.13014 D30 0.01081 -0.00002 0.00000 -0.00872 -0.00872 0.00209 D31 -0.03945 0.00073 0.00000 0.05950 0.05948 0.02002 D32 3.10310 0.00070 0.00000 0.06459 0.06455 -3.11554 D33 3.12305 0.00038 0.00000 0.04783 0.04783 -3.11231 D34 -0.01758 0.00036 0.00000 0.05291 0.05290 0.03532 D35 0.02627 -0.00067 0.00000 -0.05754 -0.05757 -0.03130 D36 -3.10676 -0.00042 0.00000 -0.04727 -0.04728 3.12915 D37 -3.11627 -0.00064 0.00000 -0.06263 -0.06266 3.10425 D38 0.03388 -0.00039 0.00000 -0.05235 -0.05237 -0.01849 D39 0.13883 -0.00055 0.00000 -0.04103 -0.04102 0.09781 D40 -3.00440 -0.00006 0.00000 -0.03835 -0.03835 -3.04275 D41 -3.00182 -0.00058 0.00000 -0.03603 -0.03603 -3.03785 D42 0.13813 -0.00009 0.00000 -0.03336 -0.03336 0.10477 D43 0.00547 0.00024 0.00000 0.01845 0.01845 0.02392 D44 -3.08891 0.00018 0.00000 0.01691 0.01691 -3.07201 D45 3.13840 -0.00000 0.00000 0.00806 0.00804 -3.13675 D46 0.04401 -0.00007 0.00000 0.00651 0.00650 0.05051 D47 0.00950 -0.00070 0.00000 -0.01031 -0.01036 -0.00086 D48 -3.13724 -0.00068 0.00000 -0.02595 -0.02600 3.11994 D49 -3.10260 0.00010 0.00000 -0.04081 -0.04092 3.13967 D50 0.03385 0.00011 0.00000 -0.05644 -0.05656 -0.02271 D51 1.67750 -0.00010 0.00000 -0.02387 -0.02376 1.65373 D52 -1.46925 -0.00008 0.00000 -0.03950 -0.03940 -1.50865 D53 -1.65972 0.00022 0.00000 0.00591 0.00598 -1.65374 D54 1.47672 0.00023 0.00000 -0.00972 -0.00966 1.46706 D55 2.90616 -0.00020 0.00000 0.16372 0.16294 3.06910 D56 0.76639 0.00034 0.00000 0.16960 0.16875 0.93514 D57 -1.27378 -0.00069 0.00000 0.16057 0.16220 -1.11157 D58 -2.30004 -0.00024 0.00000 -0.47419 -0.47745 -2.77749 D59 -0.16047 -0.00089 0.00000 -0.47891 -0.48242 -0.64288 D60 3.13876 0.00006 0.00000 -0.00453 -0.00452 3.13423 D61 -0.00105 -0.00000 0.00000 -0.01179 -0.01178 -0.01283 D62 0.00221 0.00005 0.00000 0.01078 0.01078 0.01299 D63 -3.13760 -0.00001 0.00000 0.00353 0.00352 -3.13408 D64 3.14044 -0.00002 0.00000 0.00686 0.00686 -3.13589 D65 0.00114 -0.00006 0.00000 0.00660 0.00660 0.00774 D66 -0.00604 -0.00001 0.00000 -0.00796 -0.00796 -0.01399 D67 3.13785 -0.00005 0.00000 -0.00821 -0.00821 3.12964 D68 0.00160 -0.00004 0.00000 -0.00545 -0.00545 -0.00385 D69 -3.13784 -0.00005 0.00000 -0.00215 -0.00215 -3.13999 D70 3.14144 0.00002 0.00000 0.00167 0.00167 -3.14007 D71 0.00200 0.00001 0.00000 0.00497 0.00497 0.00697 D72 -0.00172 -0.00000 0.00000 -0.00303 -0.00303 -0.00475 D73 -3.13310 -0.00006 0.00000 -0.00112 -0.00112 -3.13422 D74 3.13767 0.00001 0.00000 -0.00639 -0.00638 3.13129 D75 0.00629 -0.00005 0.00000 -0.00448 -0.00448 0.00181 D76 -0.00202 0.00004 0.00000 0.00578 0.00578 0.00376 D77 -3.14085 0.00002 0.00000 0.00448 0.00448 -3.13637 D78 3.13023 0.00009 0.00000 0.00401 0.00401 3.13424 D79 -0.00860 0.00006 0.00000 0.00271 0.00271 -0.00589 D80 -0.08515 0.00040 0.00000 0.00121 0.00121 -0.08393 D81 3.06635 0.00034 0.00000 0.00308 0.00308 3.06943 D82 0.00603 -0.00004 0.00000 -0.00018 -0.00017 0.00585 D83 -3.13785 0.00000 0.00000 0.00008 0.00008 -3.13777 D84 -3.13838 -0.00001 0.00000 0.00115 0.00115 -3.13723 D85 0.00092 0.00003 0.00000 0.00141 0.00141 0.00233 D86 -3.06951 -0.00023 0.00000 -0.01743 -0.01743 -3.08694 D87 -0.99560 -0.00019 0.00000 -0.01690 -0.01690 -1.01249 D88 1.14091 -0.00027 0.00000 -0.01760 -0.01760 1.12331 D89 1.40939 -0.00035 0.00000 0.43555 0.42744 1.83682 Item Value Threshold Converged? Maximum Force 0.005884 0.000450 NO RMS Force 0.000906 0.000300 NO Maximum Displacement 0.568405 0.001800 NO RMS Displacement 0.114282 0.001200 NO Predicted change in Energy=-1.723987D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130308 -0.026340 0.018028 2 6 0 0.123264 -0.015972 1.527270 3 6 0 1.122844 0.667600 2.229422 4 6 0 1.122321 0.720610 3.614111 5 6 0 0.101721 0.078900 4.310157 6 6 0 -0.895007 -0.628323 3.640789 7 6 0 -0.885720 -0.659128 2.256288 8 1 0 -1.680074 -1.144901 1.700336 9 1 0 -1.670338 -1.127838 4.203567 10 7 0 0.073119 0.154807 5.749652 11 8 0 0.893245 0.872218 6.317667 12 8 0 -0.770646 -0.502379 6.355986 13 1 0 1.900579 1.240804 4.153040 14 1 0 1.920746 1.156258 1.683640 15 6 0 -0.314227 -1.310063 -0.628610 16 6 0 -0.271225 -1.504933 -2.086654 17 6 0 0.180169 -0.521258 -2.967817 18 6 0 0.219491 -0.732914 -4.344807 19 6 0 -0.195625 -1.956144 -4.870214 20 6 0 -0.641740 -2.958278 -4.001922 21 6 0 -0.673403 -2.732433 -2.637289 22 1 0 -1.018934 -3.522359 -1.979327 23 1 0 -0.958378 -3.908279 -4.415524 24 8 0 -0.190484 -2.271483 -6.200495 25 6 0 0.170383 -1.253428 -7.133407 26 1 0 0.053643 -1.698372 -8.118710 27 1 0 -0.487870 -0.385658 -7.043817 28 1 0 1.208898 -0.940662 -6.996630 29 1 0 0.578211 0.057337 -4.989175 30 1 0 0.507090 0.438394 -2.588128 31 1 0 -0.679584 -2.125219 -0.030086 32 1 0 -0.525124 0.779041 -0.328039 33 1 0 1.138705 0.196474 -0.327082 34 8 0 -2.307693 -0.708546 -0.642823 35 1 0 -2.729846 -1.439546 -1.111225 36 8 0 1.524322 -2.178827 -0.268209 37 1 0 1.567628 -2.904866 -0.900661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509294 0.000000 3 C 2.521298 1.399803 0.000000 4 C 3.804450 2.428080 1.385704 0.000000 5 C 4.293515 2.784588 2.391385 1.392083 0.000000 6 C 3.812880 2.424627 2.782642 2.426921 1.393444 7 C 2.538216 1.401131 2.407335 2.789192 2.395434 8 H 2.712715 2.134587 3.379562 3.872477 3.388753 9 H 4.687682 3.408200 3.862993 3.400465 2.146572 10 N 5.734771 4.226132 3.709029 2.445709 1.441778 11 O 6.408973 4.932510 4.099797 2.717476 2.299121 12 O 6.419350 4.934792 4.688570 3.549212 2.298766 13 H 4.673098 3.410719 2.152613 1.080154 2.147231 14 H 2.716334 2.151630 1.083195 2.134007 3.371667 15 C 1.504559 2.552232 3.760940 4.918128 5.147199 16 C 2.603296 3.928495 5.029099 6.276443 6.600516 17 C 3.026995 4.523755 5.414177 6.763998 7.303099 18 C 4.420580 5.916464 6.782180 8.140774 8.693752 19 C 5.265481 6.692814 7.682918 8.993652 9.407924 20 C 5.035108 6.309862 7.422290 8.640028 8.880757 21 C 3.875513 5.035612 6.202548 7.363975 7.534681 22 H 4.187163 5.088771 6.313203 7.339912 7.333658 23 H 5.992585 7.185875 8.332194 9.498998 9.651887 24 O 6.619184 8.056309 9.023665 10.344205 10.774205 25 C 7.256058 8.748762 9.605212 10.968690 11.521067 26 H 8.307110 9.791846 10.668873 12.027162 12.555387 27 H 7.097951 8.600795 9.470835 10.835496 11.378759 28 H 7.155750 8.642368 9.365572 10.740351 11.406524 29 H 5.027892 6.532718 7.264790 8.645953 9.311556 30 H 2.673947 4.158157 4.862147 6.239065 6.919530 31 H 2.250230 2.742052 4.019199 4.962436 4.930141 32 H 1.094528 2.120052 3.044474 4.272942 4.732440 33 H 1.088858 2.124823 2.599600 3.975926 4.753225 34 O 2.616482 3.331444 4.681042 5.650573 5.563934 35 H 3.384205 4.138654 5.517536 6.467941 6.301971 36 O 2.580390 3.140804 3.808083 4.862176 5.299299 37 H 3.346011 4.040637 4.770510 5.807369 6.180968 6 7 8 9 10 6 C 0.000000 7 C 1.384875 0.000000 8 H 2.156047 1.084461 0.000000 9 H 1.080450 2.151095 2.503308 0.000000 10 N 2.449053 3.712877 4.599987 2.659925 0.000000 11 O 3.551780 4.690899 5.657780 3.878350 1.228790 12 O 2.720960 4.104307 4.786958 2.415275 1.229421 13 H 3.401668 3.869222 4.952618 4.285379 2.658603 14 H 3.865698 3.391136 4.273349 4.946009 4.577016 15 C 4.362321 3.012135 2.704960 5.022169 6.555769 16 C 5.827620 4.467006 4.056572 6.454967 8.017543 17 C 6.696353 5.333517 5.063703 7.431088 8.744300 18 C 8.063671 6.693384 6.349948 8.763682 10.134474 19 C 8.642304 7.276367 6.784824 9.230080 10.830969 20 C 7.993990 6.671642 6.073074 8.469863 10.261360 21 C 6.625002 5.318907 4.727435 7.096895 8.901361 22 H 6.322698 5.114320 4.430501 6.662300 8.628513 23 H 8.698639 7.421276 6.749878 9.084409 10.995611 24 O 10.002360 8.637142 8.118572 10.570828 12.196819 25 C 10.844774 9.467572 9.026128 11.486123 12.960162 26 H 11.846129 10.469146 9.986279 12.455366 13.991644 27 H 10.695114 9.312627 8.857653 11.333698 12.817163 28 H 10.847980 9.491216 9.166520 11.565874 12.843588 29 H 8.781616 7.426517 7.162038 9.537669 10.751140 30 H 6.473266 5.158764 5.067685 7.302151 8.353881 31 H 3.970193 2.723861 2.226289 4.460962 6.258630 32 H 4.227184 2.979447 3.024858 5.048084 6.138883 33 H 4.534344 3.391777 3.722260 5.492841 6.169595 34 O 4.511258 3.229442 2.464692 4.906070 6.875855 35 H 5.158135 3.917907 3.015579 5.428327 7.580911 36 O 4.851545 3.806689 3.900299 5.595285 6.615625 37 H 5.645529 4.585694 4.517769 6.300429 7.471400 11 12 13 14 15 11 O 0.000000 12 O 2.158592 0.000000 13 H 2.415821 3.876482 0.000000 14 H 4.755064 5.641408 2.470928 0.000000 15 C 7.380454 7.045939 5.854611 4.052696 0.000000 16 C 8.811325 8.516614 7.154690 5.108992 1.471637 17 C 9.416500 9.372178 7.534672 5.242111 2.517644 18 C 10.803645 10.748976 8.884538 6.542585 3.798430 19 C 11.591115 11.334534 9.799677 7.557717 4.292166 20 C 11.114081 10.645859 9.518355 7.471369 3.768701 21 C 9.779526 9.266153 8.277715 6.365686 2.487355 22 H 9.581693 8.869012 8.295614 6.629367 2.686131 23 H 11.894665 11.298710 10.397451 8.434376 4.637497 24 O 12.952286 12.693760 11.131235 8.852474 5.655576 25 C 13.637166 13.543018 11.687543 9.306486 6.523069 26 H 14.687472 14.547394 12.753265 10.378876 7.509175 27 H 13.491441 13.403295 11.563722 9.184087 6.483792 28 H 13.440858 13.505667 11.382107 8.958286 6.558051 29 H 11.340544 11.438766 9.312859 6.894671 4.656259 30 H 8.924713 9.083768 6.930297 4.556507 2.751613 31 H 7.193913 6.589675 5.957004 4.524010 1.075266 32 H 6.796017 6.810177 5.116378 3.189267 2.121126 33 H 6.683529 6.985515 4.662893 2.361309 2.114612 34 O 7.822611 7.168567 6.671569 5.173937 2.082290 35 H 8.582510 7.776631 7.505838 6.014771 2.466758 36 O 7.285664 7.208143 5.602044 3.884542 2.065165 37 H 8.174681 7.993648 6.545023 4.826596 2.481691 16 17 18 19 20 16 C 0.000000 17 C 1.395644 0.000000 18 C 2.436405 1.393716 0.000000 19 C 2.820906 2.412309 1.394513 0.000000 20 C 2.432641 2.771998 2.410712 1.399007 0.000000 21 C 1.404173 2.393142 2.776861 2.411815 1.383558 22 H 2.154204 3.379581 3.861373 3.389410 2.133390 23 H 3.416414 3.855393 3.387524 2.144613 1.083433 24 O 4.185428 3.694709 2.445169 1.367155 2.347135 25 C 5.072276 4.229457 2.837188 2.397877 3.656810 26 H 6.043894 5.285196 3.898969 3.268227 4.361062 27 H 5.086568 4.132607 2.811690 2.697477 3.986876 28 H 5.159169 4.179176 2.838001 2.743270 4.057574 29 H 3.403947 2.139882 1.080919 2.160343 3.399542 30 H 2.152619 1.082577 2.130867 3.381647 3.854348 31 H 2.186547 3.455739 4.622085 4.867201 4.058436 32 H 2.893740 3.025995 4.356017 5.312360 5.242001 33 H 2.824674 2.899554 4.225024 5.201370 5.160125 34 O 2.620321 3.410298 4.482403 4.887552 4.372669 35 H 2.645856 3.571886 4.433279 4.562800 3.875933 36 O 2.642890 3.441245 4.517953 4.917953 4.386340 37 H 2.597648 3.446703 4.289171 4.445952 3.808147 21 22 23 24 25 21 C 0.000000 22 H 1.084568 0.000000 23 H 2.150801 2.467318 0.000000 24 O 3.625207 4.479876 2.540646 0.000000 25 C 4.807755 5.755612 3.963486 1.427230 0.000000 26 H 5.625287 6.493795 4.429612 2.016830 1.087394 27 H 4.995926 5.980802 4.420199 2.087095 1.092863 28 H 5.075170 6.066443 4.490650 2.088823 1.093180 29 H 3.857554 4.942093 4.291421 2.735250 2.546009 30 H 3.383803 4.288001 4.937665 4.569380 4.861604 31 H 2.676986 2.422127 4.742267 6.191492 7.206916 32 H 4.205363 4.633859 6.234278 6.625966 7.136365 33 H 4.147202 4.605978 6.161340 6.508036 7.026089 34 O 3.277944 3.371155 5.127594 6.149233 6.968891 35 H 2.868690 2.831772 4.489001 5.748143 6.686751 36 O 3.278569 3.346812 5.133714 6.175853 7.058361 37 H 2.840392 2.869690 4.443175 5.619642 6.597474 26 27 28 29 30 26 H 0.000000 27 H 1.780969 0.000000 28 H 1.779832 1.785855 0.000000 29 H 3.626524 2.356762 2.328872 0.000000 30 H 5.946320 4.639199 4.672175 2.432136 0.000000 31 H 8.132998 7.228780 7.314525 5.562209 3.811022 32 H 8.195554 6.816127 7.101713 4.844006 2.507890 33 H 8.091802 6.935355 6.766157 4.697725 2.360041 34 O 7.902186 6.662488 7.265752 5.273120 3.608696 35 H 7.544511 6.429058 7.099336 5.312475 4.023140 36 O 8.001506 7.291998 6.848663 5.308773 3.642339 37 H 7.473152 6.950529 6.414641 5.144855 3.892258 31 32 33 34 35 31 H 0.000000 32 H 2.923587 0.000000 33 H 2.963890 1.762870 0.000000 34 O 2.243468 2.342981 3.577207 0.000000 35 H 2.417143 3.224331 4.272835 0.965388 0.000000 36 O 2.217382 3.598999 2.407119 4.121457 4.399450 37 H 2.532926 4.275357 3.182967 4.461885 4.545303 36 37 36 O 0.000000 37 H 0.963848 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.233693 -0.648362 -0.495724 2 6 0 1.717261 -0.442454 -0.309722 3 6 0 2.561027 -1.543657 -0.123022 4 6 0 3.930494 -1.385813 0.017757 5 6 0 4.466833 -0.102106 -0.030539 6 6 0 3.650880 1.015724 -0.192902 7 6 0 2.286000 0.837560 -0.345340 8 1 0 1.628277 1.678049 -0.537779 9 1 0 4.089453 2.002892 -0.215845 10 7 0 5.893690 0.071304 0.082303 11 8 0 6.607485 -0.928418 0.113598 12 8 0 6.343606 1.213766 0.144186 13 1 0 4.577562 -2.236952 0.171379 14 1 0 2.137684 -2.539562 -0.075423 15 6 0 -0.654093 0.390750 0.133385 16 6 0 -2.121162 0.275803 0.118874 17 6 0 -2.789648 -0.795636 -0.475235 18 6 0 -4.180389 -0.886406 -0.468427 19 6 0 -4.937011 0.109542 0.148239 20 6 0 -4.284497 1.186302 0.758185 21 6 0 -2.903021 1.260767 0.743569 22 1 0 -2.414505 2.101106 1.224683 23 1 0 -4.877418 1.954524 1.239959 24 8 0 -6.302274 0.114899 0.219935 25 6 0 -7.017442 -0.913682 -0.463835 26 1 0 -8.071523 -0.686980 -0.322606 27 1 0 -6.783296 -0.913543 -1.531320 28 1 0 -6.797499 -1.897516 -0.041061 29 1 0 -4.655156 -1.735401 -0.939798 30 1 0 -2.227942 -1.582412 -0.962515 31 1 0 -0.229190 1.253790 0.613822 32 1 0 0.028445 -0.672194 -1.570571 33 1 0 -0.037184 -1.619982 -0.085613 34 8 0 -0.606433 1.583129 -1.573041 35 1 0 -1.214700 2.293363 -1.333135 36 8 0 -0.416120 -0.470654 1.995174 37 1 0 -1.172493 -0.150089 2.499298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1866618 0.0969262 0.0946846 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1562.1564588546 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.02D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.51D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 -0.014150 -0.001353 -0.000151 Ang= -1.63 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 24128688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2683. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2595 562. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 1.06D-13 for 1896 1830. Error on total polarization charges = 0.02537 SCF Done: E(RB3LYP) = -1012.37336756 A.U. after 16 cycles NFock= 16 Conv=0.20D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145522 0.000707155 0.000778432 2 6 -0.000348182 -0.001956656 -0.000625892 3 6 0.000779085 -0.001041284 0.000293777 4 6 -0.000362033 0.001067408 -0.000980492 5 6 0.000773984 -0.000988567 -0.007965436 6 6 -0.001893906 0.000236026 -0.000776725 7 6 -0.000271449 0.001503379 -0.001437080 8 1 0.000639288 -0.000722431 0.002424424 9 1 -0.000275751 0.000524133 0.000021716 10 7 0.000297260 -0.001702529 0.004282014 11 8 0.003874532 0.003397232 0.002020092 12 8 -0.003878118 -0.002440107 0.002034827 13 1 -0.000340465 0.000534812 -0.000042711 14 1 0.000159826 0.000100978 -0.000068838 15 6 -0.001388939 -0.005454892 0.000935510 16 6 0.002173601 -0.000237963 -0.000366347 17 6 -0.000696612 -0.000045936 0.000126980 18 6 -0.000097971 -0.000101395 -0.000046917 19 6 0.000755637 -0.000089384 -0.000096289 20 6 0.000099388 0.000042690 0.000053504 21 6 -0.000359886 0.000322610 0.000019007 22 1 -0.000127453 0.000051017 -0.000026456 23 1 0.000017523 -0.000045256 -0.000000089 24 8 -0.000840468 0.000278011 -0.000005070 25 6 0.000450827 -0.000261896 0.000176346 26 1 0.000059399 0.000016284 -0.000045424 27 1 -0.000053862 0.000021442 -0.000058112 28 1 -0.000095013 0.000001790 0.000023140 29 1 -0.000121134 0.000074152 -0.000044314 30 1 0.000041889 0.000010145 -0.000048245 31 1 0.001401530 0.003802831 -0.001686453 32 1 0.000074221 -0.000565543 -0.000317905 33 1 0.000247619 0.000852324 0.000133880 34 8 0.000253857 0.000024327 0.001340899 35 1 0.000233102 0.000311159 -0.000211366 36 8 0.000063024 0.002307906 0.001135568 37 1 -0.001389872 -0.000533975 -0.000949956 ------------------------------------------------------------------- Cartesian Forces: Max 0.007965436 RMS 0.001470850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008278199 RMS 0.000976676 Search for a saddle point. Step number 11 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03353 0.00024 0.00091 0.00392 0.00475 Eigenvalues --- 0.00515 0.01076 0.01241 0.01296 0.01440 Eigenvalues --- 0.01589 0.01612 0.01672 0.01721 0.01911 Eigenvalues --- 0.02093 0.02169 0.02240 0.02406 0.02471 Eigenvalues --- 0.02594 0.02631 0.02720 0.02790 0.02932 Eigenvalues --- 0.03129 0.03189 0.03478 0.03680 0.04060 Eigenvalues --- 0.04226 0.04375 0.04961 0.06017 0.07252 Eigenvalues --- 0.07813 0.08416 0.08755 0.08805 0.09046 Eigenvalues --- 0.10065 0.10775 0.10824 0.11064 0.11541 Eigenvalues --- 0.11800 0.11831 0.12027 0.12285 0.12707 Eigenvalues --- 0.13647 0.14731 0.15788 0.17689 0.18207 Eigenvalues --- 0.18539 0.18739 0.18995 0.19165 0.19564 Eigenvalues --- 0.19576 0.20159 0.21625 0.22108 0.22248 Eigenvalues --- 0.23972 0.27095 0.27456 0.29324 0.29695 Eigenvalues --- 0.30893 0.32059 0.32642 0.33130 0.33197 Eigenvalues --- 0.33256 0.33426 0.33777 0.34001 0.34522 Eigenvalues --- 0.34712 0.34914 0.34962 0.35284 0.35310 Eigenvalues --- 0.35554 0.36031 0.37916 0.38718 0.39239 Eigenvalues --- 0.39909 0.40458 0.41290 0.43399 0.44030 Eigenvalues --- 0.44964 0.46450 0.46948 0.48003 0.49470 Eigenvalues --- 0.49516 0.52728 0.91359 1.04482 2.06404 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D12 D16 1 -0.57019 0.52043 0.21081 -0.20303 -0.20125 D8 D49 R37 D47 D7 1 -0.19949 0.18019 0.16946 -0.16730 0.15849 RFO step: Lambda0=1.383502443D-05 Lambda=-1.07060894D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04688029 RMS(Int)= 0.00503532 Iteration 2 RMS(Cart)= 0.00534506 RMS(Int)= 0.00029700 Iteration 3 RMS(Cart)= 0.00011090 RMS(Int)= 0.00027353 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00027353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85215 -0.00083 0.00000 -0.00350 -0.00350 2.84865 R2 2.84320 -0.00062 0.00000 0.00068 0.00068 2.84388 R3 2.06836 -0.00036 0.00000 -0.00056 -0.00056 2.06780 R4 2.05764 0.00036 0.00000 0.00075 0.00075 2.05839 R5 2.64524 -0.00003 0.00000 0.00109 0.00116 2.64641 R6 2.64775 0.00045 0.00000 -0.00019 -0.00013 2.64763 R7 2.61860 -0.00061 0.00000 -0.00172 -0.00171 2.61689 R8 2.04694 0.00020 0.00000 0.00067 0.00067 2.04761 R9 2.63066 0.00047 0.00000 0.00104 0.00097 2.63162 R10 2.04120 -0.00001 0.00000 -0.00015 -0.00015 2.04105 R11 2.63323 0.00021 0.00000 0.00166 0.00158 2.63481 R12 2.72457 0.00828 0.00000 0.00291 0.00291 2.72748 R13 2.61703 -0.00076 0.00000 -0.00160 -0.00161 2.61542 R14 2.04175 -0.00003 0.00000 -0.00032 -0.00032 2.04144 R15 2.04933 -0.00139 0.00000 -0.00415 -0.00415 2.04518 R16 2.32208 0.00550 0.00000 0.01294 0.01294 2.33501 R17 2.32327 0.00497 0.00000 0.01059 0.01059 2.33386 R18 2.78099 0.00037 0.00000 -0.00016 -0.00016 2.78083 R19 2.03196 -0.00401 0.00000 -0.01389 -0.01362 2.01834 R20 3.93496 -0.00038 0.00000 -0.01785 -0.01785 3.91711 R21 3.90260 -0.00115 0.00000 -0.00552 -0.00544 3.89716 R22 2.63738 -0.00018 0.00000 -0.00093 -0.00093 2.63645 R23 2.65350 -0.00020 0.00000 -0.00112 -0.00112 2.65238 R24 2.63374 0.00014 0.00000 -0.00003 -0.00003 2.63371 R25 2.04577 0.00000 0.00000 0.00015 0.00015 2.04593 R26 2.63525 -0.00009 0.00000 0.00007 0.00007 2.63532 R27 2.04264 0.00004 0.00000 0.00015 0.00015 2.04279 R28 2.64374 -0.00008 0.00000 -0.00045 -0.00045 2.64329 R29 2.58355 -0.00010 0.00000 0.00018 0.00018 2.58373 R30 2.61455 -0.00008 0.00000 0.00022 0.00022 2.61476 R31 2.04739 0.00003 0.00000 0.00007 0.00007 2.04746 R32 2.04954 -0.00001 0.00000 0.00029 0.00029 2.04982 R33 2.69707 -0.00013 0.00000 -0.00041 -0.00041 2.69666 R34 2.05488 0.00003 0.00000 0.00010 0.00010 2.05498 R35 2.06521 0.00005 0.00000 0.00011 0.00011 2.06532 R36 2.06581 -0.00009 0.00000 -0.00000 -0.00000 2.06581 R37 4.19024 -0.00083 0.00000 0.02716 0.02696 4.21720 R38 1.82432 -0.00023 0.00000 0.00001 0.00001 1.82433 R39 1.82141 0.00096 0.00000 0.00173 0.00173 1.82314 A1 2.02001 -0.00106 0.00000 -0.00721 -0.00720 2.01280 A2 1.88422 0.00045 0.00000 0.00503 0.00503 1.88925 A3 1.89637 0.00021 0.00000 -0.00204 -0.00202 1.89435 A4 1.89126 0.00009 0.00000 0.00013 0.00014 1.89140 A5 1.88810 0.00062 0.00000 0.00765 0.00765 1.89574 A6 1.87947 -0.00029 0.00000 -0.00355 -0.00355 1.87592 A7 2.09626 -0.00134 0.00000 -0.00722 -0.00730 2.08896 A8 2.11823 0.00146 0.00000 0.00864 0.00855 2.12678 A9 2.06849 -0.00013 0.00000 -0.00189 -0.00199 2.06650 A10 2.11724 -0.00000 0.00000 0.00186 0.00177 2.11901 A11 2.08698 0.00004 0.00000 -0.00063 -0.00059 2.08639 A12 2.07889 -0.00004 0.00000 -0.00117 -0.00113 2.07776 A13 2.07405 0.00007 0.00000 -0.00041 -0.00063 2.07342 A14 2.11382 -0.00006 0.00000 0.00068 0.00079 2.11460 A15 2.09528 -0.00001 0.00000 -0.00029 -0.00018 2.09510 A16 2.11553 -0.00001 0.00000 -0.00019 -0.00050 2.11503 A17 2.08230 0.00024 0.00000 0.00080 0.00094 2.08324 A18 2.08534 -0.00023 0.00000 -0.00058 -0.00043 2.08491 A19 2.07914 -0.00019 0.00000 0.00020 -0.00006 2.07908 A20 2.09178 0.00003 0.00000 -0.00064 -0.00054 2.09124 A21 2.11211 0.00017 0.00000 0.00065 0.00074 2.11285 A22 2.11155 0.00028 0.00000 0.00156 0.00145 2.11300 A23 2.05597 0.00190 0.00000 0.01484 0.01488 2.07085 A24 2.11480 -0.00217 0.00000 -0.01610 -0.01606 2.09874 A25 2.07034 -0.00057 0.00000 -0.00198 -0.00198 2.06836 A26 2.06903 -0.00024 0.00000 -0.00025 -0.00025 2.06878 A27 2.14382 0.00080 0.00000 0.00223 0.00223 2.14604 A28 2.12959 0.00016 0.00000 0.00367 0.00364 2.13323 A29 2.10364 -0.00054 0.00000 -0.00839 -0.00862 2.09502 A30 1.61012 -0.00089 0.00000 -0.00830 -0.00832 1.60180 A31 1.59169 -0.00051 0.00000 -0.02115 -0.02116 1.57053 A32 2.04995 0.00038 0.00000 0.00472 0.00498 2.05493 A33 1.63029 0.00119 0.00000 0.01364 0.01365 1.64395 A34 1.66211 -0.00030 0.00000 -0.00258 -0.00256 1.65954 A35 1.46812 -0.00040 0.00000 -0.00119 -0.00129 1.46683 A36 2.14320 0.00041 0.00000 0.00238 0.00235 2.14555 A37 2.08967 -0.00035 0.00000 -0.00247 -0.00250 2.08718 A38 2.05013 -0.00006 0.00000 0.00034 0.00031 2.05044 A39 2.12454 0.00002 0.00000 -0.00025 -0.00025 2.12430 A40 2.09557 0.00005 0.00000 0.00043 0.00043 2.09601 A41 2.06306 -0.00007 0.00000 -0.00018 -0.00018 2.06288 A42 2.09100 0.00000 0.00000 0.00020 0.00019 2.09119 A43 2.07980 0.00001 0.00000 0.00017 0.00017 2.07998 A44 2.11237 -0.00001 0.00000 -0.00035 -0.00035 2.11202 A45 2.08222 -0.00009 0.00000 -0.00017 -0.00017 2.08205 A46 2.17464 0.00020 0.00000 0.00019 0.00019 2.17483 A47 2.02627 -0.00011 0.00000 0.00000 0.00000 2.02627 A48 2.09732 0.00003 0.00000 -0.00030 -0.00031 2.09701 A49 2.07643 -0.00000 0.00000 0.00014 0.00014 2.07657 A50 2.10944 -0.00003 0.00000 0.00016 0.00017 2.10961 A51 2.12107 0.00010 0.00000 0.00031 0.00031 2.12138 A52 2.08294 -0.00004 0.00000 0.00051 0.00052 2.08346 A53 2.07918 -0.00006 0.00000 -0.00083 -0.00083 2.07835 A54 2.06286 -0.00000 0.00000 -0.00060 -0.00060 2.06227 A55 1.84758 0.00007 0.00000 0.00031 0.00031 1.84789 A56 1.93961 0.00002 0.00000 0.00041 0.00041 1.94003 A57 1.94174 -0.00002 0.00000 -0.00010 -0.00010 1.94165 A58 1.91190 -0.00004 0.00000 -0.00076 -0.00076 1.91113 A59 1.90968 -0.00003 0.00000 0.00027 0.00027 1.90995 A60 1.91215 -0.00001 0.00000 -0.00014 -0.00014 1.91201 A61 1.77543 -0.00017 0.00000 0.00825 0.00825 1.78368 A62 1.81560 -0.00139 0.00000 -0.04191 -0.04445 1.77115 A63 1.70453 -0.00094 0.00000 -0.14437 -0.14237 1.56216 A64 3.20181 -0.00140 0.00000 -0.02945 -0.02948 3.17233 A65 2.92574 -0.00020 0.00000 0.00481 0.00487 2.93061 D1 2.50235 -0.00017 0.00000 -0.02391 -0.02389 2.47846 D2 -0.66169 -0.00051 0.00000 -0.04885 -0.04885 -0.71054 D3 -1.65867 -0.00043 0.00000 -0.02476 -0.02476 -1.68343 D4 1.46047 -0.00077 0.00000 -0.04971 -0.04972 1.41075 D5 0.37494 -0.00041 0.00000 -0.02732 -0.02732 0.34762 D6 -2.78910 -0.00076 0.00000 -0.05227 -0.05228 -2.84138 D7 -3.06522 0.00017 0.00000 0.02351 0.02352 -3.04170 D8 0.07747 0.00028 0.00000 0.01837 0.01841 0.09589 D9 1.55224 -0.00069 0.00000 0.01225 0.01226 1.56451 D10 -1.37350 -0.00049 0.00000 0.00744 0.00739 -1.36611 D11 1.09957 0.00023 0.00000 0.02177 0.02178 1.12135 D12 -2.04092 0.00035 0.00000 0.01663 0.01667 -2.02425 D13 -0.56615 -0.00063 0.00000 0.01051 0.01052 -0.55563 D14 2.79129 -0.00043 0.00000 0.00570 0.00565 2.79694 D15 -0.93340 0.00020 0.00000 0.02180 0.02180 -0.91161 D16 2.20929 0.00031 0.00000 0.01666 0.01669 2.22598 D17 -2.59913 -0.00067 0.00000 0.01054 0.01054 -2.58859 D18 0.75832 -0.00046 0.00000 0.00573 0.00567 0.76399 D19 3.11398 -0.00017 0.00000 -0.00669 -0.00656 3.10742 D20 -0.04036 -0.00007 0.00000 -0.00082 -0.00071 -0.04107 D21 -0.00580 0.00014 0.00000 0.01741 0.01741 0.01160 D22 3.12305 0.00024 0.00000 0.02328 0.02325 -3.13689 D23 -3.12523 0.00026 0.00000 0.01271 0.01279 -3.11243 D24 -0.02781 0.00051 0.00000 0.01991 0.02004 -0.00776 D25 -0.00574 -0.00010 0.00000 -0.01192 -0.01192 -0.01766 D26 3.09169 0.00016 0.00000 -0.00472 -0.00468 3.08701 D27 -0.00123 0.00026 0.00000 0.01057 0.01059 0.00936 D28 3.13100 0.00008 0.00000 0.00767 0.00767 3.13867 D29 -3.13014 0.00017 0.00000 0.00472 0.00477 -3.12537 D30 0.00209 -0.00002 0.00000 0.00182 0.00185 0.00394 D31 0.02002 -0.00074 0.00000 -0.04510 -0.04511 -0.02509 D32 -3.11554 -0.00072 0.00000 -0.04966 -0.04966 3.11799 D33 -3.11231 -0.00055 0.00000 -0.04224 -0.04223 3.12865 D34 0.03532 -0.00054 0.00000 -0.04679 -0.04678 -0.01146 D35 -0.03130 0.00079 0.00000 0.05054 0.05054 0.01924 D36 3.12915 0.00038 0.00000 0.03758 0.03761 -3.11642 D37 3.10425 0.00078 0.00000 0.05510 0.05509 -3.12384 D38 -0.01849 0.00037 0.00000 0.04214 0.04217 0.02368 D39 0.09781 0.00004 0.00000 -0.02384 -0.02384 0.07397 D40 -3.04275 -0.00050 0.00000 -0.02611 -0.02611 -3.06886 D41 -3.03785 0.00005 0.00000 -0.02832 -0.02831 -3.06617 D42 0.10477 -0.00049 0.00000 -0.03059 -0.03058 0.07419 D43 0.02392 -0.00036 0.00000 -0.02136 -0.02134 0.00258 D44 -3.07201 -0.00073 0.00000 -0.02960 -0.02950 -3.10150 D45 -3.13675 0.00005 0.00000 -0.00826 -0.00827 3.13817 D46 0.05051 -0.00032 0.00000 -0.01650 -0.01642 0.03408 D47 -0.00086 -0.00022 0.00000 -0.01836 -0.01838 -0.01924 D48 3.11994 0.00002 0.00000 -0.00326 -0.00328 3.11667 D49 3.13967 -0.00033 0.00000 -0.01338 -0.01339 3.12628 D50 -0.02271 -0.00009 0.00000 0.00172 0.00171 -0.02100 D51 1.65373 -0.00050 0.00000 -0.01915 -0.01914 1.63459 D52 -1.50865 -0.00026 0.00000 -0.00405 -0.00404 -1.51269 D53 -1.65374 0.00055 0.00000 0.00788 0.00791 -1.64583 D54 1.46706 0.00079 0.00000 0.02299 0.02301 1.49007 D55 3.06910 -0.00001 0.00000 0.10162 0.10165 -3.11244 D56 0.93514 -0.00018 0.00000 0.09757 0.09769 1.03284 D57 -1.11157 -0.00046 0.00000 0.09400 0.09384 -1.01773 D58 -2.77749 -0.00043 0.00000 -0.24165 -0.24140 -3.01889 D59 -0.64288 -0.00035 0.00000 -0.24073 -0.24032 -0.88320 D60 3.13423 0.00006 0.00000 0.00441 0.00443 3.13867 D61 -0.01283 0.00010 0.00000 0.00621 0.00623 -0.00660 D62 0.01299 -0.00017 0.00000 -0.01033 -0.01034 0.00265 D63 -3.13408 -0.00013 0.00000 -0.00853 -0.00854 3.14057 D64 -3.13589 -0.00004 0.00000 -0.00286 -0.00284 -3.13873 D65 0.00774 -0.00005 0.00000 -0.00285 -0.00284 0.00490 D66 -0.01399 0.00019 0.00000 0.01147 0.01147 -0.00252 D67 3.12964 0.00018 0.00000 0.01148 0.01147 3.14111 D68 -0.00385 0.00004 0.00000 0.00326 0.00326 -0.00059 D69 -3.13999 -0.00003 0.00000 -0.00030 -0.00031 -3.14030 D70 -3.14007 -0.00000 0.00000 0.00149 0.00150 -3.13857 D71 0.00697 -0.00007 0.00000 -0.00207 -0.00207 0.00490 D72 -0.00475 0.00008 0.00000 0.00307 0.00307 -0.00168 D73 -3.13422 -0.00007 0.00000 0.00031 0.00031 -3.13391 D74 3.13129 0.00016 0.00000 0.00670 0.00670 3.13799 D75 0.00181 0.00000 0.00000 0.00395 0.00395 0.00576 D76 0.00376 -0.00007 0.00000 -0.00194 -0.00194 0.00182 D77 -3.13637 -0.00008 0.00000 -0.00392 -0.00391 -3.14028 D78 3.13424 0.00008 0.00000 0.00059 0.00058 3.13482 D79 -0.00589 0.00006 0.00000 -0.00139 -0.00139 -0.00727 D80 -0.08393 0.00049 0.00000 0.00004 0.00004 -0.08389 D81 3.06943 0.00034 0.00000 -0.00263 -0.00263 3.06680 D82 0.00585 -0.00007 0.00000 -0.00553 -0.00553 0.00032 D83 -3.13777 -0.00006 0.00000 -0.00554 -0.00553 3.13988 D84 -3.13723 -0.00005 0.00000 -0.00352 -0.00352 -3.14075 D85 0.00233 -0.00004 0.00000 -0.00352 -0.00352 -0.00119 D86 -3.08694 -0.00011 0.00000 -0.00296 -0.00296 -3.08990 D87 -1.01249 -0.00010 0.00000 -0.00347 -0.00347 -1.01596 D88 1.12331 -0.00011 0.00000 -0.00342 -0.00342 1.11989 D89 1.83682 -0.00087 0.00000 0.18078 0.18250 2.01932 Item Value Threshold Converged? Maximum Force 0.008278 0.000450 NO RMS Force 0.000977 0.000300 NO Maximum Displacement 0.308615 0.001800 NO RMS Displacement 0.049488 0.001200 NO Predicted change in Energy=-6.613684D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099882 -0.003455 0.010020 2 6 0 0.100764 -0.010392 1.517443 3 6 0 1.113612 0.660975 2.213559 4 6 0 1.126944 0.711473 3.597372 5 6 0 0.112614 0.068023 4.301950 6 6 0 -0.920157 -0.593017 3.638300 7 6 0 -0.919310 -0.625962 2.254670 8 1 0 -1.731221 -1.101761 1.720149 9 1 0 -1.708418 -1.064999 4.206530 10 7 0 0.130772 0.087965 5.745017 11 8 0 1.007637 0.746234 6.314740 12 8 0 -0.731427 -0.552458 6.354739 13 1 0 1.911606 1.228176 4.130182 14 1 0 1.909216 1.147313 1.661685 15 6 0 -0.328305 -1.291743 -0.639401 16 6 0 -0.267736 -1.494419 -2.095672 17 6 0 0.166652 -0.507819 -2.981320 18 6 0 0.217058 -0.728491 -4.356517 19 6 0 -0.172995 -1.962705 -4.875498 20 6 0 -0.608880 -2.965192 -4.002811 21 6 0 -0.652935 -2.729440 -2.640082 22 1 0 -0.995335 -3.518589 -1.979307 23 1 0 -0.909566 -3.922560 -4.411397 24 8 0 -0.154800 -2.287474 -6.203494 25 6 0 0.192937 -1.269419 -7.141045 26 1 0 0.092901 -1.723542 -8.124056 27 1 0 -0.483294 -0.414315 -7.063680 28 1 0 1.223766 -0.934693 -6.998252 29 1 0 0.561625 0.064636 -5.005192 30 1 0 0.472835 0.460889 -2.607147 31 1 0 -0.687780 -2.099105 -0.039653 32 1 0 -0.570089 0.792701 -0.328531 33 1 0 1.102787 0.243738 -0.335743 34 8 0 -2.315010 -0.700522 -0.651224 35 1 0 -2.754481 -1.469843 -1.034624 36 8 0 1.532454 -2.098263 -0.265059 37 1 0 1.476445 -2.937652 -0.737349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507439 0.000000 3 C 2.514896 1.400419 0.000000 4 C 3.799351 2.429040 1.384798 0.000000 5 C 4.292544 2.785636 2.390600 1.392596 0.000000 6 C 3.814771 2.424823 2.781835 2.427754 1.394282 7 C 2.542581 1.401064 2.406382 2.789038 2.395379 8 H 2.735645 2.142042 3.382864 3.870515 3.381393 9 H 4.691217 3.408302 3.861966 3.400912 2.146859 10 N 5.735808 4.228824 3.710190 2.448163 1.443319 11 O 6.413700 4.940542 4.103436 2.720208 2.304856 12 O 6.422456 4.938199 4.693183 3.557266 2.304636 13 H 4.666368 3.411686 2.152198 1.080076 2.147517 14 H 2.706650 2.152112 1.083547 2.132789 3.371000 15 C 1.504918 2.545179 3.745880 4.907226 5.143960 16 C 2.606157 3.923357 5.012317 6.262734 6.596625 17 C 3.034297 4.526660 5.408288 6.759291 7.306199 18 C 4.427872 5.918834 6.774978 8.134232 8.695654 19 C 5.270807 6.690005 7.667711 8.979454 9.403775 20 C 5.037563 6.301400 7.399954 8.619380 8.870738 21 C 3.875663 5.024569 6.178465 7.342593 7.523541 22 H 4.184865 5.073081 6.284628 7.314154 7.317482 23 H 5.993938 7.174745 8.306147 9.474281 9.638050 24 O 6.624905 8.053774 9.008274 10.329255 10.769597 25 C 7.262854 8.750032 9.595972 10.959466 11.521169 26 H 8.313960 9.792520 10.658051 12.016256 12.554510 27 H 7.109581 8.610456 9.474889 10.840585 11.391458 28 H 7.158645 8.639012 9.349639 10.723175 11.398889 29 H 5.036883 6.539326 7.264342 8.645350 9.317967 30 H 2.684077 4.168067 4.867220 6.243933 6.929626 31 H 2.239336 2.721961 3.992495 4.941712 4.917986 32 H 1.094232 2.121939 3.051954 4.277760 4.736306 33 H 1.089254 2.122011 2.583243 3.960902 4.745473 34 O 2.599010 3.318940 4.670772 5.647242 5.569377 35 H 3.374753 4.098227 5.482082 6.424872 6.250143 36 O 2.552674 3.096167 3.732609 4.793477 5.250363 37 H 3.326108 3.942770 4.667935 5.676977 6.024006 6 7 8 9 10 6 C 0.000000 7 C 1.384023 0.000000 8 H 2.143817 1.082265 0.000000 9 H 1.080281 2.150628 2.486757 0.000000 10 N 2.450805 3.714147 4.591517 2.660618 0.000000 11 O 3.559960 4.698959 5.659214 3.886138 1.235635 12 O 2.723289 4.105030 4.772918 2.414956 1.235027 13 H 3.402583 3.869039 4.950460 4.285913 2.660665 14 H 3.865373 3.390678 4.279548 4.945486 4.578065 15 C 4.374613 3.027903 2.751680 5.043726 6.547911 16 C 5.840943 4.483775 4.105662 6.479021 8.008692 17 C 6.708785 5.348726 5.104753 7.449264 8.746726 18 C 8.076430 6.708922 6.392260 8.783306 10.134843 19 C 8.655580 7.292679 6.831680 9.254546 10.820945 20 C 8.006915 6.687632 6.122442 8.497823 10.241533 21 C 6.637303 5.334245 4.777411 7.124641 8.880420 22 H 6.334204 5.128317 4.479795 6.692770 8.598869 23 H 8.711119 7.436673 6.799109 9.114410 10.969018 24 O 10.015881 8.653649 8.165484 10.596073 12.185695 25 C 10.857752 9.483174 9.069248 11.507580 12.957505 26 H 11.859907 10.485571 10.031072 12.478853 13.986928 27 H 10.712384 9.330946 8.898627 11.355261 12.833242 28 H 10.855846 9.502876 9.207083 11.582825 12.830876 29 H 8.794211 7.441484 7.200544 9.554318 10.758864 30 H 6.485118 5.172676 5.101493 7.315216 8.367479 31 H 3.981160 2.736361 2.276042 4.487889 6.238245 32 H 4.216458 2.967741 3.022301 5.031265 6.154336 33 H 4.537122 3.399337 3.750821 5.499810 6.159928 34 O 4.511895 3.224556 2.474917 4.909030 6.893146 35 H 5.096056 3.859979 2.961641 5.359836 7.530935 36 O 4.849461 3.811541 3.947865 5.618362 6.547161 37 H 5.512470 4.476129 4.438346 6.171882 7.279166 11 12 13 14 15 11 O 0.000000 12 O 2.170840 0.000000 13 H 2.412824 3.886507 0.000000 14 H 4.756535 5.646855 2.469822 0.000000 15 C 7.368729 7.044647 5.840900 4.031190 0.000000 16 C 8.796712 8.515383 7.136057 5.082873 1.471554 17 C 9.417890 9.379262 7.525424 5.228144 2.518751 18 C 10.801646 10.754609 8.872660 6.526929 3.798898 19 C 11.573836 11.332205 9.779037 7.532767 4.291716 20 C 11.083306 10.635560 9.491194 7.439088 3.767184 21 C 9.748161 9.254848 8.250822 6.332380 2.484971 22 H 9.538964 8.850080 8.264862 6.592715 2.683118 23 H 11.854253 11.282686 10.365696 8.398302 4.635409 24 O 12.932936 12.690626 11.109216 8.827172 5.655149 25 C 13.630288 13.546389 11.671862 9.288394 6.522543 26 H 14.677035 14.549448 12.735253 10.358646 7.508923 27 H 13.511176 13.421425 11.564423 9.181220 6.485774 28 H 13.420432 13.500787 11.357516 8.933035 6.555257 29 H 11.349201 11.449927 9.307595 6.887339 4.657453 30 H 8.942455 9.099039 6.931839 4.556017 2.754191 31 H 7.165801 6.578926 5.934233 4.492012 1.068061 32 H 6.828209 6.819207 5.121384 3.199010 2.121322 33 H 6.670118 6.982895 4.644114 2.335914 2.120833 34 O 7.852245 7.184232 6.666784 5.158307 2.072844 35 H 8.548548 7.716024 7.465044 5.989128 2.464599 36 O 7.187513 7.164942 5.525133 3.793159 2.062287 37 H 7.970117 7.801382 6.421553 4.757057 2.444531 16 17 18 19 20 16 C 0.000000 17 C 1.395151 0.000000 18 C 2.435793 1.393701 0.000000 19 C 2.820585 2.412460 1.394549 0.000000 20 C 2.432433 2.771927 2.410418 1.398770 0.000000 21 C 1.403580 2.392440 2.776118 2.411495 1.383672 22 H 2.154114 3.379199 3.860786 3.388943 2.133111 23 H 3.416196 3.855363 3.387384 2.144518 1.083470 24 O 4.185199 3.694984 2.445410 1.367252 2.347019 25 C 5.071354 4.228952 2.836685 2.397343 3.656101 26 H 6.043506 5.284993 3.898703 3.268184 4.361061 27 H 5.088634 4.134832 2.813882 2.698507 3.986436 28 H 5.154916 4.175578 2.834562 2.741138 4.056376 29 H 3.403497 2.140038 1.080998 2.160231 3.399222 30 H 2.152505 1.082658 2.130808 3.381764 3.854351 31 H 2.183872 3.451906 4.618726 4.865080 4.057456 32 H 2.906049 3.044903 4.377019 5.331497 5.255816 33 H 2.827874 2.905214 4.230410 5.206284 5.164729 34 O 2.628314 3.409565 4.487911 4.901614 4.390073 35 H 2.703761 3.639799 4.518254 4.653955 3.955983 36 O 2.637509 3.431181 4.510717 4.917630 4.394049 37 H 2.640101 3.557394 4.423214 4.560203 3.874607 21 22 23 24 25 21 C 0.000000 22 H 1.084720 0.000000 23 H 2.151035 2.466902 0.000000 24 O 3.625104 4.479497 2.540628 0.000000 25 C 4.806852 5.754502 3.963036 1.427011 0.000000 26 H 5.625128 6.493411 4.429950 2.016912 1.087449 27 H 4.995679 5.979093 4.418609 2.087236 1.092921 28 H 5.073142 6.065537 4.491133 2.088564 1.093179 29 H 3.856910 4.941620 4.291239 2.735254 2.545094 30 H 3.383288 4.287885 4.937710 4.569588 4.860920 31 H 2.675961 2.423177 4.741975 6.189708 7.203736 32 H 4.213740 4.636068 6.246497 6.646438 7.158554 33 H 4.151183 4.610697 6.165919 6.512992 7.030619 34 O 3.291589 3.383320 5.147398 6.165438 6.980775 35 H 2.929262 2.860836 4.563127 5.843293 6.783496 36 O 3.288623 3.368337 5.146225 6.176377 7.054110 37 H 2.863216 2.826597 4.490180 5.741292 6.740750 26 27 28 29 30 26 H 0.000000 27 H 1.780582 0.000000 28 H 1.780048 1.785813 0.000000 29 H 3.625548 2.357674 2.325807 0.000000 30 H 5.945786 4.641213 4.668335 2.432184 0.000000 31 H 8.130687 7.226154 7.309717 5.558720 3.806917 32 H 8.218348 6.843001 7.119479 4.866417 2.527821 33 H 8.096164 6.943618 6.767006 4.704114 2.367122 34 O 7.917564 6.675080 7.270663 5.274233 3.598137 35 H 7.644082 6.528549 7.188720 5.395979 4.076288 36 O 7.998535 7.288359 6.839962 5.299952 3.627316 37 H 7.612601 7.087332 6.578343 5.297651 4.006676 31 32 33 34 35 31 H 0.000000 32 H 2.908581 0.000000 33 H 2.963564 1.760661 0.000000 34 O 2.231128 2.319180 3.559844 0.000000 35 H 2.378484 3.223234 4.278236 0.965393 0.000000 36 O 2.231647 3.575247 2.382137 4.111664 4.400562 37 H 2.423595 4.274456 3.228335 4.403102 4.488159 36 37 36 O 0.000000 37 H 0.964764 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.231538 -0.621203 -0.558007 2 6 0 1.711388 -0.417842 -0.355375 3 6 0 2.546707 -1.528311 -0.181376 4 6 0 3.916016 -1.385120 -0.032533 5 6 0 4.462031 -0.104108 -0.046664 6 6 0 3.659965 1.020456 -0.236574 7 6 0 2.294455 0.855646 -0.390644 8 1 0 1.659416 1.712162 -0.576123 9 1 0 4.109774 2.002168 -0.266928 10 7 0 5.884070 0.061106 0.136858 11 8 0 6.589058 -0.950049 0.222601 12 8 0 6.341620 1.206523 0.199787 13 1 0 4.556153 -2.244258 0.104103 14 1 0 2.115812 -2.522165 -0.155749 15 6 0 -0.655369 0.393182 0.112214 16 6 0 -2.121845 0.271186 0.118222 17 6 0 -2.798550 -0.773967 -0.511201 18 6 0 -4.188958 -0.866502 -0.486594 19 6 0 -4.936704 0.102929 0.181124 20 6 0 -4.275699 1.156919 0.820449 21 6 0 -2.894592 1.233850 0.786187 22 1 0 -2.399974 2.059489 1.286478 23 1 0 -4.861579 1.906604 1.338738 24 8 0 -6.300776 0.103679 0.274329 25 6 0 -7.025068 -0.897850 -0.438903 26 1 0 -8.077228 -0.680876 -0.270300 27 1 0 -6.810272 -0.852728 -1.509558 28 1 0 -6.794865 -1.897631 -0.061433 29 1 0 -4.670896 -1.694607 -0.987128 30 1 0 -2.244243 -1.539282 -1.039581 31 1 0 -0.224532 1.235066 0.608565 32 1 0 0.027005 -0.601500 -1.632774 33 1 0 -0.035159 -1.611952 -0.192270 34 8 0 -0.612749 1.626281 -1.553418 35 1 0 -1.143091 2.379064 -1.263521 36 8 0 -0.384876 -0.564564 1.918477 37 1 0 -1.004919 -0.087843 2.483324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1846401 0.0970455 0.0948078 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1562.3840517955 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.09D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.53D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999920 -0.012641 -0.000404 0.000360 Ang= -1.45 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23738907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1036. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1795 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2531. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1323 749. Error on total polarization charges = 0.02516 SCF Done: E(RB3LYP) = -1012.37374146 A.U. after 15 cycles NFock= 15 Conv=0.18D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161797 0.000329302 -0.000179927 2 6 -0.000350835 0.000850606 -0.000155126 3 6 0.000155134 -0.000140256 0.000117157 4 6 0.000256684 -0.000498860 -0.000059318 5 6 -0.000482444 0.000024155 -0.006113537 6 6 0.000692921 -0.000754938 0.000377232 7 6 -0.000657892 0.001226960 -0.000247919 8 1 0.000143516 -0.000237388 -0.000153857 9 1 0.000084863 -0.000229099 -0.000014423 10 7 -0.000096270 0.001198925 0.008112626 11 8 -0.002478458 -0.002250847 -0.000970320 12 8 0.002306128 0.001722751 -0.001018932 13 1 0.000165949 -0.000205823 -0.000014313 14 1 -0.000088429 -0.000065148 -0.000014836 15 6 0.001636141 0.000726003 -0.000499292 16 6 0.000341124 -0.000261431 -0.000009316 17 6 -0.000200226 -0.000141636 0.000177153 18 6 -0.000212229 0.000022363 -0.000128610 19 6 0.000668926 -0.000077477 -0.000029925 20 6 0.000000271 -0.000010672 0.000130494 21 6 -0.000047860 -0.000083480 -0.000244195 22 1 0.000022280 0.000048373 -0.000027576 23 1 -0.000019196 -0.000015581 0.000000524 24 8 -0.000821604 0.000294413 -0.000037547 25 6 0.000457400 -0.000199749 0.000033214 26 1 0.000098706 -0.000005309 -0.000012751 27 1 -0.000048748 0.000011704 0.000005375 28 1 -0.000085152 -0.000003391 -0.000022431 29 1 -0.000051486 0.000022763 0.000015745 30 1 0.000074012 -0.000009270 0.000048358 31 1 -0.000013868 -0.000932612 0.001111870 32 1 -0.000165111 -0.000245463 0.000210689 33 1 -0.000079934 0.000316734 -0.000075156 34 8 -0.000037487 -0.000330830 0.000982308 35 1 0.000110765 0.000144335 -0.000679096 36 8 -0.001207886 0.000066397 -0.000485114 37 1 0.000092090 -0.000306525 -0.000129225 ------------------------------------------------------------------- Cartesian Forces: Max 0.008112626 RMS 0.001132298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006129960 RMS 0.000610417 Search for a saddle point. Step number 12 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03346 -0.00014 0.00128 0.00397 0.00474 Eigenvalues --- 0.00519 0.01079 0.01283 0.01307 0.01440 Eigenvalues --- 0.01593 0.01613 0.01711 0.01736 0.01910 Eigenvalues --- 0.02093 0.02169 0.02244 0.02406 0.02474 Eigenvalues --- 0.02594 0.02632 0.02720 0.02795 0.02932 Eigenvalues --- 0.03131 0.03189 0.03490 0.03681 0.04064 Eigenvalues --- 0.04225 0.04376 0.04958 0.06021 0.07256 Eigenvalues --- 0.07809 0.08429 0.08754 0.08805 0.09046 Eigenvalues --- 0.10058 0.10775 0.10824 0.11064 0.11545 Eigenvalues --- 0.11799 0.11831 0.12033 0.12297 0.12707 Eigenvalues --- 0.13647 0.14733 0.15782 0.17689 0.18208 Eigenvalues --- 0.18539 0.18740 0.18996 0.19160 0.19563 Eigenvalues --- 0.19576 0.20162 0.21627 0.22108 0.22251 Eigenvalues --- 0.23973 0.27095 0.27457 0.29327 0.29694 Eigenvalues --- 0.30891 0.32048 0.32582 0.32836 0.33196 Eigenvalues --- 0.33203 0.33377 0.33777 0.34001 0.34522 Eigenvalues --- 0.34712 0.34914 0.34961 0.35285 0.35310 Eigenvalues --- 0.35553 0.36030 0.37930 0.38719 0.39240 Eigenvalues --- 0.39910 0.40505 0.41290 0.43399 0.44030 Eigenvalues --- 0.44971 0.46445 0.46982 0.48003 0.49470 Eigenvalues --- 0.49516 0.52784 0.91361 1.04482 2.06500 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D12 D16 1 -0.57006 0.51917 0.21264 -0.20373 -0.20192 D8 D49 R37 D47 D7 1 -0.20044 0.18245 0.16897 -0.16709 0.15694 RFO step: Lambda0=6.352554272D-06 Lambda=-4.87568344D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03343852 RMS(Int)= 0.04293755 Iteration 2 RMS(Cart)= 0.02704582 RMS(Int)= 0.01725482 Iteration 3 RMS(Cart)= 0.01770856 RMS(Int)= 0.00247557 Iteration 4 RMS(Cart)= 0.00120470 RMS(Int)= 0.00213241 Iteration 5 RMS(Cart)= 0.00000210 RMS(Int)= 0.00213241 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00213241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84865 -0.00015 0.00000 -0.00139 -0.00139 2.84726 R2 2.84388 0.00056 0.00000 0.00475 0.00475 2.84863 R3 2.06780 -0.00014 0.00000 0.00040 0.00040 2.06820 R4 2.05839 0.00002 0.00000 -0.00124 -0.00124 2.05715 R5 2.64641 -0.00006 0.00000 -0.00150 -0.00147 2.64493 R6 2.64763 -0.00015 0.00000 -0.00037 -0.00033 2.64730 R7 2.61689 0.00010 0.00000 0.00161 0.00159 2.61848 R8 2.04761 -0.00009 0.00000 0.00023 0.00023 2.04783 R9 2.63162 0.00018 0.00000 -0.00192 -0.00197 2.62966 R10 2.04105 0.00001 0.00000 0.00022 0.00022 2.04127 R11 2.63481 -0.00023 0.00000 -0.00202 -0.00204 2.63277 R12 2.72748 0.00613 0.00000 0.00038 0.00038 2.72786 R13 2.61542 0.00018 0.00000 0.00068 0.00070 2.61612 R14 2.04144 0.00003 0.00000 0.00014 0.00014 2.04157 R15 2.04518 0.00007 0.00000 -0.00130 -0.00130 2.04389 R16 2.33501 -0.00341 0.00000 -0.01620 -0.01620 2.31881 R17 2.33386 -0.00300 0.00000 -0.01358 -0.01358 2.32028 R18 2.78083 0.00017 0.00000 0.00241 0.00241 2.78324 R19 2.01834 0.00149 0.00000 0.01939 0.02333 2.04167 R20 3.91711 -0.00012 0.00000 -0.02894 -0.02894 3.88817 R21 3.89716 -0.00069 0.00000 -0.02804 -0.02941 3.86775 R22 2.63645 -0.00020 0.00000 -0.00180 -0.00180 2.63465 R23 2.65238 0.00010 0.00000 0.00029 0.00029 2.65267 R24 2.63371 0.00009 0.00000 0.00077 0.00077 2.63448 R25 2.04593 0.00003 0.00000 0.00013 0.00013 2.04606 R26 2.63532 -0.00007 0.00000 -0.00089 -0.00090 2.63442 R27 2.04279 -0.00001 0.00000 0.00023 0.00023 2.04302 R28 2.64329 0.00009 0.00000 0.00025 0.00025 2.64355 R29 2.58373 0.00000 0.00000 -0.00061 -0.00061 2.58312 R30 2.61476 -0.00005 0.00000 -0.00009 -0.00009 2.61467 R31 2.04746 0.00002 0.00000 0.00017 0.00017 2.04763 R32 2.04982 -0.00006 0.00000 -0.00009 -0.00009 2.04974 R33 2.69666 -0.00003 0.00000 -0.00023 -0.00023 2.69643 R34 2.05498 0.00000 0.00000 -0.00002 -0.00002 2.05496 R35 2.06532 0.00004 0.00000 0.00014 0.00014 2.06546 R36 2.06581 -0.00008 0.00000 0.00018 0.00018 2.06599 R37 4.21720 -0.00039 0.00000 -0.01273 -0.01339 4.20381 R38 1.82433 0.00010 0.00000 0.00133 0.00133 1.82566 R39 1.82314 0.00033 0.00000 0.00193 0.00193 1.82507 A1 2.01280 -0.00025 0.00000 -0.00977 -0.00979 2.00302 A2 1.88925 -0.00026 0.00000 0.00101 0.00104 1.89029 A3 1.89435 0.00035 0.00000 0.00507 0.00498 1.89933 A4 1.89140 0.00025 0.00000 0.01328 0.01331 1.90471 A5 1.89574 -0.00004 0.00000 -0.00890 -0.00891 1.88683 A6 1.87592 -0.00004 0.00000 -0.00013 -0.00010 1.87582 A7 2.08896 0.00080 0.00000 0.00282 0.00280 2.09176 A8 2.12678 -0.00077 0.00000 -0.00111 -0.00114 2.12564 A9 2.06650 -0.00002 0.00000 -0.00136 -0.00134 2.06516 A10 2.11901 -0.00008 0.00000 0.00035 0.00032 2.11933 A11 2.08639 -0.00003 0.00000 0.00030 0.00031 2.08670 A12 2.07776 0.00011 0.00000 -0.00068 -0.00067 2.07709 A13 2.07342 0.00008 0.00000 0.00029 0.00019 2.07361 A14 2.11460 -0.00007 0.00000 -0.00088 -0.00084 2.11376 A15 2.09510 -0.00001 0.00000 0.00068 0.00071 2.09581 A16 2.11503 -0.00005 0.00000 0.00050 0.00040 2.11543 A17 2.08324 0.00016 0.00000 -0.00039 -0.00035 2.08290 A18 2.08491 -0.00010 0.00000 -0.00010 -0.00006 2.08486 A19 2.07908 -0.00006 0.00000 -0.00049 -0.00053 2.07855 A20 2.09124 0.00007 0.00000 0.00156 0.00158 2.09281 A21 2.11285 -0.00002 0.00000 -0.00110 -0.00108 2.11177 A22 2.11300 0.00013 0.00000 0.00123 0.00114 2.11414 A23 2.07085 -0.00020 0.00000 0.00076 0.00063 2.07148 A24 2.09874 0.00008 0.00000 -0.00107 -0.00120 2.09754 A25 2.06836 0.00064 0.00000 0.00244 0.00243 2.07079 A26 2.06878 0.00030 0.00000 0.00039 0.00038 2.06917 A27 2.14604 -0.00094 0.00000 -0.00282 -0.00282 2.14322 A28 2.13323 -0.00013 0.00000 -0.00066 -0.00070 2.13252 A29 2.09502 -0.00005 0.00000 0.01246 0.01175 2.10678 A30 1.60180 -0.00040 0.00000 0.00654 0.00643 1.60823 A31 1.57053 0.00097 0.00000 -0.00980 -0.00946 1.56107 A32 2.05493 0.00018 0.00000 -0.01185 -0.01121 2.04372 A33 1.64395 0.00034 0.00000 0.00122 0.00126 1.64521 A34 1.65954 -0.00065 0.00000 -0.00477 -0.00470 1.65485 A35 1.46683 -0.00006 0.00000 0.00581 0.00605 1.47288 A36 2.14555 -0.00032 0.00000 -0.00265 -0.00265 2.14290 A37 2.08718 0.00040 0.00000 0.00370 0.00369 2.09087 A38 2.05044 -0.00008 0.00000 -0.00103 -0.00103 2.04941 A39 2.12430 0.00011 0.00000 0.00137 0.00137 2.12566 A40 2.09601 -0.00009 0.00000 -0.00070 -0.00070 2.09531 A41 2.06288 -0.00002 0.00000 -0.00066 -0.00066 2.06222 A42 2.09119 -0.00002 0.00000 -0.00049 -0.00049 2.09071 A43 2.07998 -0.00001 0.00000 0.00043 0.00043 2.08040 A44 2.11202 0.00003 0.00000 0.00006 0.00006 2.11207 A45 2.08205 -0.00006 0.00000 -0.00036 -0.00036 2.08169 A46 2.17483 0.00009 0.00000 -0.00024 -0.00024 2.17459 A47 2.02627 -0.00003 0.00000 0.00061 0.00061 2.02689 A48 2.09701 0.00003 0.00000 0.00021 0.00021 2.09723 A49 2.07657 -0.00001 0.00000 -0.00021 -0.00021 2.07636 A50 2.10961 -0.00002 0.00000 -0.00001 -0.00001 2.10960 A51 2.12138 0.00002 0.00000 0.00030 0.00030 2.12168 A52 2.08346 -0.00002 0.00000 0.00042 0.00041 2.08386 A53 2.07835 0.00000 0.00000 -0.00073 -0.00073 2.07761 A54 2.06227 0.00012 0.00000 -0.00164 -0.00164 2.06063 A55 1.84789 0.00005 0.00000 0.00072 0.00072 1.84861 A56 1.94003 -0.00003 0.00000 0.00040 0.00040 1.94042 A57 1.94165 0.00002 0.00000 -0.00040 -0.00040 1.94125 A58 1.91113 0.00003 0.00000 -0.00020 -0.00020 1.91093 A59 1.90995 -0.00006 0.00000 0.00033 0.00033 1.91028 A60 1.91201 -0.00000 0.00000 -0.00078 -0.00078 1.91123 A61 1.78368 -0.00015 0.00000 0.01834 0.01834 1.80202 A62 1.77115 0.00019 0.00000 0.03907 0.01839 1.78954 A63 1.56216 0.00005 0.00000 -0.21169 -0.19230 1.36986 A64 3.17233 0.00057 0.00000 -0.00326 -0.00303 3.16930 A65 2.93061 0.00003 0.00000 0.00635 0.00607 2.93668 D1 2.47846 -0.00045 0.00000 -0.03455 -0.03457 2.44388 D2 -0.71054 -0.00026 0.00000 -0.02575 -0.02576 -0.73631 D3 -1.68343 -0.00049 0.00000 -0.02318 -0.02318 -1.70661 D4 1.41075 -0.00030 0.00000 -0.01438 -0.01437 1.39638 D5 0.34762 -0.00049 0.00000 -0.02007 -0.02006 0.32755 D6 -2.84138 -0.00030 0.00000 -0.01127 -0.01125 -2.85264 D7 -3.04170 -0.00029 0.00000 -0.00092 -0.00095 -3.04264 D8 0.09589 -0.00012 0.00000 -0.01661 -0.01697 0.07892 D9 1.56451 -0.00043 0.00000 -0.00647 -0.00647 1.55804 D10 -1.36611 -0.00046 0.00000 -0.01281 -0.01253 -1.37864 D11 1.12135 0.00003 0.00000 -0.00566 -0.00567 1.11568 D12 -2.02425 0.00020 0.00000 -0.02136 -0.02169 -2.04594 D13 -0.55563 -0.00011 0.00000 -0.01121 -0.01118 -0.56682 D14 2.79694 -0.00014 0.00000 -0.01756 -0.01725 2.77969 D15 -0.91161 -0.00004 0.00000 -0.00791 -0.00789 -0.91949 D16 2.22598 0.00013 0.00000 -0.02360 -0.02391 2.20207 D17 -2.58859 -0.00017 0.00000 -0.01346 -0.01341 -2.60199 D18 0.76399 -0.00020 0.00000 -0.01981 -0.01947 0.74451 D19 3.10742 0.00013 0.00000 0.01185 0.01186 3.11928 D20 -0.04107 0.00005 0.00000 0.00670 0.00671 -0.03437 D21 0.01160 -0.00003 0.00000 0.00335 0.00335 0.01496 D22 -3.13689 -0.00011 0.00000 -0.00180 -0.00180 -3.13869 D23 -3.11243 -0.00021 0.00000 -0.00999 -0.00999 -3.12242 D24 -0.00776 0.00004 0.00000 0.01863 0.01865 0.01089 D25 -0.01766 0.00000 0.00000 -0.00119 -0.00120 -0.01886 D26 3.08701 0.00025 0.00000 0.02743 0.02744 3.11445 D27 0.00936 -0.00016 0.00000 -0.01714 -0.01714 -0.00778 D28 3.13867 -0.00002 0.00000 -0.00918 -0.00918 3.12948 D29 -3.12537 -0.00009 0.00000 -0.01202 -0.01202 -3.13738 D30 0.00394 0.00005 0.00000 -0.00406 -0.00406 -0.00012 D31 -0.02509 0.00040 0.00000 0.02923 0.02923 0.00414 D32 3.11799 0.00037 0.00000 0.03057 0.03058 -3.13462 D33 3.12865 0.00026 0.00000 0.02137 0.02137 -3.13316 D34 -0.01146 0.00024 0.00000 0.02272 0.02272 0.01126 D35 0.01924 -0.00043 0.00000 -0.02723 -0.02723 -0.00799 D36 -3.11642 -0.00028 0.00000 -0.02247 -0.02246 -3.13888 D37 -3.12384 -0.00041 0.00000 -0.02858 -0.02858 3.13077 D38 0.02368 -0.00026 0.00000 -0.02382 -0.02381 -0.00012 D39 0.07397 -0.00032 0.00000 -0.03952 -0.03952 0.03445 D40 -3.06886 0.00001 0.00000 -0.03657 -0.03658 -3.10544 D41 -3.06617 -0.00034 0.00000 -0.03820 -0.03820 -3.10436 D42 0.07419 -0.00001 0.00000 -0.03525 -0.03525 0.03893 D43 0.00258 0.00023 0.00000 0.01293 0.01293 0.01551 D44 -3.10150 -0.00002 0.00000 -0.01618 -0.01617 -3.11767 D45 3.13817 0.00007 0.00000 0.00812 0.00812 -3.13690 D46 0.03408 -0.00018 0.00000 -0.02100 -0.02098 0.01310 D47 -0.01924 0.00031 0.00000 0.02344 0.02355 0.00431 D48 3.11667 0.00037 0.00000 0.02765 0.02776 -3.13876 D49 3.12628 0.00015 0.00000 0.03873 0.03897 -3.11793 D50 -0.02100 0.00021 0.00000 0.04294 0.04318 0.02218 D51 1.63459 0.00004 0.00000 0.03191 0.03190 1.66649 D52 -1.51269 0.00010 0.00000 0.03612 0.03611 -1.47658 D53 -1.64583 -0.00041 0.00000 0.03820 0.03785 -1.60799 D54 1.49007 -0.00035 0.00000 0.04241 0.04206 1.53213 D55 -3.11244 -0.00045 0.00000 -0.13833 -0.13812 3.03263 D56 1.03284 -0.00031 0.00000 -0.13846 -0.13823 0.89461 D57 -1.01773 -0.00046 0.00000 -0.12661 -0.12705 -1.14478 D58 -3.01889 0.00000 0.00000 -0.55433 -0.55354 2.71075 D59 -0.88320 -0.00006 0.00000 -0.55629 -0.55542 -1.43862 D60 3.13867 0.00003 0.00000 0.00041 0.00040 3.13907 D61 -0.00660 0.00007 0.00000 0.00474 0.00474 -0.00186 D62 0.00265 -0.00003 0.00000 -0.00373 -0.00373 -0.00108 D63 3.14057 0.00001 0.00000 0.00061 0.00061 3.14118 D64 -3.13873 -0.00006 0.00000 -0.00155 -0.00156 -3.14029 D65 0.00490 -0.00002 0.00000 0.00512 0.00511 0.01002 D66 -0.00252 -0.00001 0.00000 0.00242 0.00242 -0.00010 D67 3.14111 0.00003 0.00000 0.00909 0.00909 -3.13298 D68 -0.00059 0.00001 0.00000 0.00179 0.00179 0.00120 D69 -3.14030 -0.00001 0.00000 0.00150 0.00150 -3.13880 D70 -3.13857 -0.00002 0.00000 -0.00247 -0.00247 -3.14105 D71 0.00490 -0.00005 0.00000 -0.00276 -0.00276 0.00214 D72 -0.00168 0.00003 0.00000 0.00157 0.00157 -0.00012 D73 -3.13391 -0.00006 0.00000 -0.00088 -0.00088 -3.13479 D74 3.13799 0.00006 0.00000 0.00186 0.00186 3.13985 D75 0.00576 -0.00002 0.00000 -0.00058 -0.00058 0.00518 D76 0.00182 -0.00006 0.00000 -0.00285 -0.00285 -0.00103 D77 -3.14028 -0.00004 0.00000 -0.00459 -0.00459 3.13832 D78 3.13482 0.00002 0.00000 -0.00061 -0.00061 3.13421 D79 -0.00727 0.00004 0.00000 -0.00235 -0.00235 -0.00962 D80 -0.08389 0.00051 0.00000 0.01037 0.01037 -0.07352 D81 3.06680 0.00042 0.00000 0.00800 0.00800 3.07480 D82 0.00032 0.00005 0.00000 0.00083 0.00083 0.00115 D83 3.13988 0.00001 0.00000 -0.00582 -0.00582 3.13406 D84 -3.14075 0.00003 0.00000 0.00260 0.00260 -3.13815 D85 -0.00119 -0.00001 0.00000 -0.00405 -0.00405 -0.00524 D86 -3.08990 -0.00011 0.00000 -0.00348 -0.00349 -3.09338 D87 -1.01596 -0.00006 0.00000 -0.00308 -0.00308 -1.01904 D88 1.11989 -0.00007 0.00000 -0.00409 -0.00409 1.11580 D89 2.01932 -0.00005 0.00000 0.51727 0.52451 2.54383 Item Value Threshold Converged? Maximum Force 0.006130 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.866279 0.001800 NO RMS Displacement 0.069224 0.001200 NO Predicted change in Energy=-4.042262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086371 0.016154 -0.003392 2 6 0 0.095426 0.000965 1.503208 3 6 0 1.116600 0.656847 2.200352 4 6 0 1.142649 0.685926 3.585443 5 6 0 0.121626 0.054028 4.288754 6 6 0 -0.911783 -0.604061 3.625431 7 6 0 -0.922009 -0.617717 2.241145 8 1 0 -1.727566 -1.104316 1.708123 9 1 0 -1.695285 -1.085597 4.192362 10 7 0 0.132729 0.084650 5.731906 11 8 0 1.027984 0.701956 6.300351 12 8 0 -0.753808 -0.510167 6.338398 13 1 0 1.939252 1.184196 4.118330 14 1 0 1.912217 1.144508 1.649431 15 6 0 -0.315977 -1.286933 -0.645600 16 6 0 -0.263048 -1.492516 -2.103049 17 6 0 0.165017 -0.505264 -2.989551 18 6 0 0.209703 -0.723229 -4.365788 19 6 0 -0.182458 -1.956219 -4.884815 20 6 0 -0.616311 -2.959220 -4.011491 21 6 0 -0.652939 -2.725926 -2.648168 22 1 0 -0.999148 -3.514076 -1.988262 23 1 0 -0.922891 -3.914639 -4.420496 24 8 0 -0.170837 -2.278214 -6.213227 25 6 0 0.184625 -1.260138 -7.147669 26 1 0 0.081840 -1.710030 -8.132329 27 1 0 -0.484943 -0.399912 -7.068110 28 1 0 1.217763 -0.933189 -7.002841 29 1 0 0.551238 0.071129 -5.014763 30 1 0 0.475089 0.462201 -2.615157 31 1 0 -0.641187 -2.122121 -0.042295 32 1 0 -0.595694 0.805179 -0.335110 33 1 0 1.082567 0.274740 -0.358038 34 8 0 -2.306387 -0.765762 -0.636823 35 1 0 -2.725718 -1.484909 -1.127060 36 8 0 1.565673 -2.014745 -0.300966 37 1 0 1.420390 -2.969288 -0.278934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506704 0.000000 3 C 2.515621 1.399639 0.000000 4 C 3.800534 2.429311 1.385641 0.000000 5 C 4.292458 2.786174 2.390562 1.391555 0.000000 6 C 3.814359 2.425769 2.781201 2.426181 1.393203 7 C 2.540977 1.400889 2.404600 2.787370 2.394393 8 H 2.734063 2.141713 3.381311 3.868775 3.379486 9 H 4.689617 3.408638 3.861465 3.400075 2.146905 10 N 5.735894 4.229690 3.710429 2.447197 1.443520 11 O 6.410471 4.936966 4.101205 2.717375 2.299526 12 O 6.418817 4.935739 4.688686 3.550486 2.299075 13 H 4.667557 3.411539 2.152555 1.080194 2.147111 14 H 2.709008 2.151698 1.083667 2.133232 3.370666 15 C 1.507432 2.538761 3.732291 4.890959 5.132009 16 C 2.608972 3.919703 5.004243 6.251442 6.587481 17 C 3.032359 4.521724 5.402879 6.753165 7.299890 18 C 4.426329 5.914611 6.770617 8.128848 8.689820 19 C 5.271699 6.686899 7.662588 8.971182 9.396165 20 C 5.040979 6.299299 7.393640 8.607813 8.861054 21 C 3.880776 5.022938 6.171108 7.329582 7.513254 22 H 4.192920 5.073851 6.278333 7.300239 7.306738 23 H 5.998379 7.173506 8.300219 9.461856 9.627688 24 O 6.625128 8.050398 9.003354 10.321109 10.761806 25 C 7.258048 8.742768 9.587956 10.950099 11.511853 26 H 8.310195 9.786279 10.650687 12.007169 12.545787 27 H 7.099982 8.600292 9.464992 10.831726 11.382106 28 H 7.153571 8.630478 9.340086 10.711626 11.387547 29 H 5.033186 6.534266 7.260894 8.642412 9.313446 30 H 2.677942 4.161467 4.861949 6.240443 6.924992 31 H 2.258998 2.727392 3.980193 4.922162 4.906678 32 H 1.094445 2.122221 3.063090 4.290314 4.739081 33 H 1.088599 2.124532 2.586992 3.965316 4.750242 34 O 2.595749 3.307008 4.667999 5.641876 5.552351 35 H 3.379891 4.133398 5.515632 6.471821 6.309258 36 O 2.530106 3.078921 3.687229 4.751499 5.237424 37 H 3.281523 3.708634 4.403181 5.326457 5.629476 6 7 8 9 10 6 C 0.000000 7 C 1.384391 0.000000 8 H 2.142854 1.081579 0.000000 9 H 1.080353 2.150376 2.484519 0.000000 10 N 2.450013 3.713651 4.589680 2.661072 0.000000 11 O 3.552967 4.692671 5.651922 3.880097 1.227061 12 O 2.719184 4.102115 4.768717 2.413083 1.227839 13 H 3.401355 3.867496 4.948933 4.285708 2.660104 14 H 3.864848 3.389454 4.278864 4.945092 4.577824 15 C 4.366119 3.024635 2.750626 5.034769 6.538742 16 C 5.833154 4.480125 4.101286 6.469087 8.001912 17 C 6.702778 5.343636 5.099890 7.441598 8.741444 18 C 8.070409 6.703988 6.386754 8.775090 10.130252 19 C 8.647805 7.288197 6.824949 9.243472 10.815694 20 C 7.997291 6.683677 6.114700 8.483976 10.235233 21 C 6.627772 5.331259 4.770925 7.111260 8.873683 22 H 6.323714 5.126667 4.472225 6.676992 8.592610 23 H 8.700402 7.432843 6.790095 9.098428 10.962660 24 O 10.007545 8.648578 8.157771 10.584070 12.180372 25 C 10.848605 9.475608 9.061225 11.496122 12.949694 26 H 11.851387 10.479018 10.023739 12.467802 13.980002 27 H 10.704003 9.322054 8.891713 11.346071 12.824068 28 H 10.844513 9.493651 9.197018 11.568995 12.821352 29 H 8.789156 7.435937 7.195264 9.547567 10.754823 30 H 6.481147 5.167375 5.098668 7.310849 8.362607 31 H 3.978685 2.748852 2.297849 4.485289 6.229781 32 H 4.215656 2.961115 3.016970 5.028135 6.152921 33 H 4.540677 3.401552 3.750688 5.502101 6.166502 34 O 4.487524 3.197048 2.438939 4.878193 6.872640 35 H 5.162599 3.917932 3.029757 5.433001 7.594712 36 O 4.852258 3.821331 3.963678 5.629134 6.546474 37 H 5.126148 4.167435 4.163670 5.766126 6.864022 11 12 13 14 15 11 O 0.000000 12 O 2.155336 0.000000 13 H 2.413333 3.879709 0.000000 14 H 4.754869 5.641990 2.469366 0.000000 15 C 7.349023 7.040688 5.821303 4.017950 0.000000 16 C 8.780638 8.512572 7.121831 5.076099 1.472829 17 C 9.407676 9.373094 7.518255 5.224424 2.517235 18 C 10.791999 10.749574 8.866221 6.524558 3.799197 19 C 11.560234 11.330402 9.768341 7.529844 4.293800 20 C 11.065352 10.636587 9.475906 7.435058 3.770407 21 C 9.728919 9.256249 8.233712 6.326899 2.488880 22 H 9.517630 8.855333 8.246115 6.588722 2.688797 23 H 11.834501 11.285957 10.348988 8.395048 4.639292 24 O 12.919296 12.688937 11.098731 8.824711 5.657046 25 C 13.616545 13.539465 11.660884 9.282018 6.521367 26 H 14.663394 14.544412 12.724197 10.352850 7.509220 27 H 13.498845 13.409657 11.555197 9.172084 6.485676 28 H 13.404650 13.492765 11.343911 8.925296 6.549200 29 H 11.342709 11.442697 9.304778 6.885920 4.656822 30 H 8.935852 9.089655 6.928557 4.551658 2.750347 31 H 7.140777 6.582121 5.907723 4.478021 1.080405 32 H 6.832008 6.803738 5.138359 3.216079 2.133443 33 H 6.672304 6.987890 4.647461 2.339818 2.115996 34 O 7.835598 7.150492 6.666278 5.164563 2.057529 35 H 8.604597 7.782777 7.510006 6.011088 2.465329 36 O 7.158698 7.192002 5.468360 3.728944 2.046727 37 H 7.544469 7.386711 6.070963 4.569881 2.445349 16 17 18 19 20 16 C 0.000000 17 C 1.394199 0.000000 18 C 2.436243 1.394107 0.000000 19 C 2.821301 2.412061 1.394075 0.000000 20 C 2.432729 2.770693 2.409872 1.398904 0.000000 21 C 1.403735 2.391012 2.775818 2.411719 1.383625 22 H 2.154466 3.377989 3.860412 3.388793 2.132578 23 H 3.416524 3.854217 3.386866 2.144584 1.083559 24 O 4.185616 3.694352 2.444549 1.366928 2.347308 25 C 5.069773 4.226129 2.833331 2.395785 3.655679 26 H 6.043052 5.282665 3.895762 3.267539 4.362246 27 H 5.088698 4.131367 2.808845 2.698216 3.988763 28 H 5.149137 4.171078 2.830957 2.737379 4.051765 29 H 3.403840 2.140767 1.081120 2.159940 3.398933 30 H 2.151282 1.082729 2.130817 3.381194 3.853184 31 H 2.187716 3.456951 4.623149 4.867028 4.056584 32 H 2.918161 3.056468 4.385323 5.338155 5.261835 33 H 2.824700 2.893987 4.221361 5.202804 5.166469 34 O 2.617867 3.422138 4.498633 4.896295 4.365319 35 H 2.649030 3.575602 4.436914 4.561910 3.865635 36 O 2.620009 3.386570 4.475427 4.906227 4.406936 37 H 2.888289 3.872314 4.817978 4.980920 4.252086 21 22 23 24 25 21 C 0.000000 22 H 1.084674 0.000000 23 H 2.151060 2.466178 0.000000 24 O 3.625260 4.479261 2.541132 0.000000 25 C 4.805783 5.753350 3.963639 1.426889 0.000000 26 H 5.625652 6.494049 4.432548 2.017333 1.087439 27 H 4.997444 5.980575 4.422099 2.087464 1.092996 28 H 5.067209 6.059842 4.487755 2.088252 1.093273 29 H 3.856726 4.941367 4.290986 2.734432 2.540859 30 H 3.381965 4.286857 4.936631 4.568720 4.857415 31 H 2.674939 2.419186 4.739317 6.190799 7.204951 32 H 4.221637 4.642375 6.250930 6.651321 7.161382 33 H 4.154597 4.620205 6.170601 6.509364 7.018634 34 O 3.259087 3.329938 5.113284 6.159900 6.988610 35 H 2.854875 2.800041 4.472191 5.746811 6.690915 36 O 3.307170 3.416616 5.174271 6.167634 7.025245 37 H 3.157719 3.012102 4.851514 6.182670 7.185250 26 27 28 29 30 26 H 0.000000 27 H 1.780510 0.000000 28 H 1.780323 1.785456 0.000000 29 H 3.621061 2.347719 2.324944 0.000000 30 H 5.942426 4.636129 4.663738 2.432457 0.000000 31 H 8.132727 7.235502 7.301949 5.563962 3.813713 32 H 8.220824 6.840891 7.125250 4.873750 2.542208 33 H 8.085812 6.923677 6.755055 4.691359 2.344942 34 O 7.923250 6.694248 7.278314 5.294598 3.627438 35 H 7.550288 6.441612 7.097904 5.317324 4.031232 36 O 7.976520 7.253065 6.797495 5.253555 3.560915 37 H 8.065560 7.504991 7.028348 5.694527 4.257540 31 32 33 34 35 31 H 0.000000 32 H 2.942260 0.000000 33 H 2.969169 1.760241 0.000000 34 O 2.228466 2.342084 3.556033 0.000000 35 H 2.434754 3.226251 4.265067 0.966098 0.000000 36 O 2.224561 3.553118 2.340596 4.082353 4.402181 37 H 2.241381 4.279527 3.262530 4.344246 4.484742 36 37 36 O 0.000000 37 H 0.965787 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.228488 -0.612820 -0.590163 2 6 0 1.706622 -0.413866 -0.376400 3 6 0 2.540851 -1.524038 -0.201562 4 6 0 3.908139 -1.380308 -0.028745 5 6 0 4.454623 -0.100599 -0.040063 6 6 0 3.652878 1.025131 -0.215990 7 6 0 2.289651 0.859844 -0.391582 8 1 0 1.653821 1.720001 -0.551775 9 1 0 4.099610 2.008763 -0.223799 10 7 0 5.878823 0.061877 0.130236 11 8 0 6.575908 -0.941484 0.244326 12 8 0 6.340792 1.199191 0.156545 13 1 0 4.545711 -2.240031 0.116846 14 1 0 2.111319 -2.518869 -0.189355 15 6 0 -0.652120 0.381052 0.123348 16 6 0 -2.120474 0.266425 0.128197 17 6 0 -2.799161 -0.765697 -0.518253 18 6 0 -4.190199 -0.855878 -0.497866 19 6 0 -4.936659 0.105368 0.182022 20 6 0 -4.273965 1.149538 0.835841 21 6 0 -2.892588 1.222668 0.806364 22 1 0 -2.397890 2.043974 1.313560 23 1 0 -4.859163 1.895669 1.360181 24 8 0 -6.300638 0.108278 0.271724 25 6 0 -7.022900 -0.889530 -0.448505 26 1 0 -8.075687 -0.675461 -0.280170 27 1 0 -6.806909 -0.838053 -1.518710 28 1 0 -6.791181 -1.891340 -0.077116 29 1 0 -4.673155 -1.675582 -1.011343 30 1 0 -2.245678 -1.526146 -1.054608 31 1 0 -0.221033 1.205262 0.673000 32 1 0 0.026929 -0.563976 -1.664778 33 1 0 -0.044205 -1.610788 -0.251423 34 8 0 -0.605558 1.682618 -1.469506 35 1 0 -1.230696 2.372107 -1.210369 36 8 0 -0.392211 -0.667060 1.862025 37 1 0 -0.549003 0.005229 2.537443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1924427 0.0973017 0.0949088 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1564.2165597466 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.03D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.48D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999952 -0.009754 -0.000405 0.000048 Ang= -1.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 24128688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1052. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1960 336. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1052. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1961 337. Error on total polarization charges = 0.02494 SCF Done: E(RB3LYP) = -1012.37309073 A.U. after 17 cycles NFock= 17 Conv=0.11D-08 -V/T= 2.0039 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001009057 -0.001249104 -0.000186888 2 6 -0.000038683 0.001307506 0.000311782 3 6 0.000905034 -0.000125295 0.000876844 4 6 0.000014849 0.000978582 -0.001064509 5 6 -0.000097910 -0.000437525 -0.006657162 6 6 -0.000466539 0.000444650 -0.000250302 7 6 0.000454654 -0.000754646 0.000085799 8 1 -0.000631467 0.000271774 -0.000634223 9 1 0.000004190 0.000091267 0.000029130 10 7 -0.000207662 -0.001088528 0.001706860 11 8 0.006024765 0.004254413 0.002993305 12 8 -0.005605843 -0.003462937 0.002977491 13 1 -0.000153754 0.000176640 -0.000013485 14 1 -0.000029067 -0.000347328 0.000015409 15 6 -0.000530451 -0.006400098 0.002969249 16 6 0.000409437 -0.000232269 -0.000317027 17 6 -0.000160936 0.000301042 0.000128724 18 6 -0.000157298 -0.000062605 -0.000239467 19 6 0.000644825 0.000207222 0.000444428 20 6 -0.000104373 0.000020421 0.000312555 21 6 -0.000379697 0.000261574 -0.000121813 22 1 0.000455908 -0.000072603 0.000090733 23 1 0.000049327 -0.000027970 0.000032416 24 8 -0.000740292 0.000235894 -0.000733006 25 6 0.000438937 -0.000228158 -0.000004156 26 1 0.000101922 -0.000048815 -0.000009640 27 1 -0.000076275 -0.000034154 -0.000008460 28 1 -0.000098800 -0.000029762 -0.000065128 29 1 -0.000056401 -0.000019954 0.000127385 30 1 0.000007367 0.000032966 -0.000027880 31 1 0.001553334 0.006748610 -0.002566879 32 1 -0.000686779 -0.001045090 -0.000368052 33 1 0.000427884 0.001212455 0.000434424 34 8 -0.001543851 -0.000121857 0.000444625 35 1 0.001004954 0.000534324 0.000030942 36 8 0.000246153 -0.001293993 0.000402326 37 1 0.000031595 0.000003351 -0.001146349 ------------------------------------------------------------------- Cartesian Forces: Max 0.006748610 RMS 0.001625227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007921205 RMS 0.001163187 Search for a saddle point. Step number 13 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03343 0.00078 0.00135 0.00396 0.00476 Eigenvalues --- 0.00520 0.01079 0.01286 0.01307 0.01441 Eigenvalues --- 0.01593 0.01614 0.01711 0.01745 0.01910 Eigenvalues --- 0.02093 0.02169 0.02245 0.02406 0.02479 Eigenvalues --- 0.02594 0.02632 0.02720 0.02795 0.02932 Eigenvalues --- 0.03131 0.03189 0.03509 0.03684 0.04069 Eigenvalues --- 0.04225 0.04381 0.04966 0.06061 0.07258 Eigenvalues --- 0.07809 0.08434 0.08757 0.08805 0.09046 Eigenvalues --- 0.10057 0.10775 0.10826 0.11066 0.11553 Eigenvalues --- 0.11799 0.11830 0.12040 0.12309 0.12707 Eigenvalues --- 0.13648 0.14733 0.15786 0.17689 0.18208 Eigenvalues --- 0.18540 0.18741 0.18996 0.19162 0.19567 Eigenvalues --- 0.19580 0.20165 0.21627 0.22108 0.22253 Eigenvalues --- 0.23973 0.27094 0.27455 0.29328 0.29686 Eigenvalues --- 0.30881 0.31482 0.32100 0.32682 0.33192 Eigenvalues --- 0.33198 0.33366 0.33777 0.34001 0.34522 Eigenvalues --- 0.34711 0.34914 0.34961 0.35285 0.35310 Eigenvalues --- 0.35553 0.36031 0.37937 0.38719 0.39240 Eigenvalues --- 0.39915 0.40538 0.41290 0.43399 0.44030 Eigenvalues --- 0.44977 0.46448 0.47011 0.48003 0.49471 Eigenvalues --- 0.49516 0.52835 0.91361 1.04484 2.06562 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D12 D16 1 -0.56941 0.52051 0.20965 -0.20431 -0.20246 D8 D49 R37 D47 D7 1 -0.20105 0.17954 0.16734 -0.16673 0.15753 RFO step: Lambda0=2.185512273D-05 Lambda=-1.09046769D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04025952 RMS(Int)= 0.00416129 Iteration 2 RMS(Cart)= 0.00412165 RMS(Int)= 0.00050911 Iteration 3 RMS(Cart)= 0.00007246 RMS(Int)= 0.00050385 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00050385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84726 0.00038 0.00000 0.00117 0.00117 2.84843 R2 2.84863 -0.00003 0.00000 -0.00294 -0.00294 2.84569 R3 2.06820 -0.00022 0.00000 -0.00041 -0.00041 2.06779 R4 2.05715 0.00054 0.00000 0.00169 0.00169 2.05885 R5 2.64493 0.00052 0.00000 0.00146 0.00147 2.64640 R6 2.64730 -0.00005 0.00000 0.00003 0.00005 2.64734 R7 2.61848 -0.00044 0.00000 -0.00167 -0.00168 2.61680 R8 2.04783 -0.00019 0.00000 -0.00016 -0.00016 2.04768 R9 2.62966 0.00087 0.00000 0.00209 0.00208 2.63173 R10 2.04127 -0.00004 0.00000 -0.00018 -0.00018 2.04110 R11 2.63277 0.00048 0.00000 0.00128 0.00127 2.63404 R12 2.72786 0.00767 0.00000 0.00157 0.00157 2.72943 R13 2.61612 0.00017 0.00000 0.00001 0.00001 2.61613 R14 2.04157 -0.00003 0.00000 -0.00009 -0.00009 2.04148 R15 2.04389 0.00066 0.00000 0.00137 0.00137 2.04525 R16 2.31881 0.00792 0.00000 0.01351 0.01351 2.33232 R17 2.32028 0.00720 0.00000 0.01132 0.01132 2.33160 R18 2.78324 0.00036 0.00000 -0.00058 -0.00058 2.78266 R19 2.04167 -0.00657 0.00000 -0.01727 -0.01656 2.02511 R20 3.88817 0.00063 0.00000 0.00785 0.00785 3.89602 R21 3.86775 0.00142 0.00000 0.03127 0.03093 3.89868 R22 2.63465 0.00025 0.00000 0.00084 0.00084 2.63549 R23 2.65267 -0.00035 0.00000 -0.00016 -0.00015 2.65252 R24 2.63448 0.00028 0.00000 0.00043 0.00043 2.63491 R25 2.04606 0.00002 0.00000 -0.00014 -0.00014 2.04593 R26 2.63442 0.00000 0.00000 -0.00024 -0.00024 2.63418 R27 2.04302 -0.00011 0.00000 -0.00017 -0.00017 2.04285 R28 2.64355 0.00025 0.00000 0.00050 0.00050 2.64404 R29 2.58312 0.00081 0.00000 0.00099 0.00099 2.58411 R30 2.61467 -0.00015 0.00000 -0.00064 -0.00064 2.61403 R31 2.04763 -0.00000 0.00000 -0.00008 -0.00008 2.04755 R32 2.04974 -0.00004 0.00000 -0.00024 -0.00024 2.04949 R33 2.69643 -0.00007 0.00000 0.00006 0.00006 2.69649 R34 2.05496 0.00002 0.00000 0.00003 0.00003 2.05500 R35 2.06546 0.00003 0.00000 -0.00008 -0.00008 2.06538 R36 2.06599 -0.00011 0.00000 -0.00011 -0.00011 2.06588 R37 4.20381 -0.00103 0.00000 0.00557 0.00555 4.20936 R38 1.82566 -0.00085 0.00000 -0.00164 -0.00164 1.82402 R39 1.82507 -0.00003 0.00000 -0.00078 -0.00078 1.82429 A1 2.00302 0.00166 0.00000 0.01094 0.01093 2.01394 A2 1.89029 -0.00022 0.00000 -0.00242 -0.00239 1.88790 A3 1.89933 -0.00090 0.00000 -0.00399 -0.00408 1.89525 A4 1.90471 -0.00154 0.00000 -0.01122 -0.01119 1.89352 A5 1.88683 0.00065 0.00000 0.00677 0.00675 1.89358 A6 1.87582 0.00028 0.00000 -0.00069 -0.00068 1.87514 A7 2.09176 0.00086 0.00000 -0.00136 -0.00136 2.09040 A8 2.12564 -0.00110 0.00000 -0.00005 -0.00006 2.12558 A9 2.06516 0.00023 0.00000 0.00132 0.00133 2.06649 A10 2.11933 -0.00007 0.00000 -0.00027 -0.00028 2.11906 A11 2.08670 -0.00006 0.00000 -0.00031 -0.00031 2.08639 A12 2.07709 0.00013 0.00000 0.00061 0.00061 2.07770 A13 2.07361 0.00010 0.00000 -0.00022 -0.00025 2.07336 A14 2.11376 -0.00004 0.00000 0.00095 0.00096 2.11471 A15 2.09581 -0.00006 0.00000 -0.00075 -0.00074 2.09508 A16 2.11543 -0.00024 0.00000 0.00000 -0.00002 2.11541 A17 2.08290 0.00018 0.00000 0.00021 0.00021 2.08311 A18 2.08486 0.00006 0.00000 -0.00021 -0.00020 2.08466 A19 2.07855 0.00008 0.00000 0.00033 0.00033 2.07888 A20 2.09281 -0.00010 0.00000 -0.00120 -0.00120 2.09161 A21 2.11177 0.00001 0.00000 0.00089 0.00089 2.11266 A22 2.11414 -0.00011 0.00000 -0.00106 -0.00109 2.11305 A23 2.07148 -0.00031 0.00000 -0.00193 -0.00199 2.06949 A24 2.09754 0.00041 0.00000 0.00286 0.00281 2.10035 A25 2.07079 -0.00066 0.00000 -0.00181 -0.00181 2.06898 A26 2.06917 -0.00043 0.00000 -0.00059 -0.00059 2.06858 A27 2.14322 0.00110 0.00000 0.00240 0.00240 2.14562 A28 2.13252 -0.00040 0.00000 -0.00450 -0.00450 2.12802 A29 2.10678 -0.00051 0.00000 -0.00689 -0.00713 2.09965 A30 1.60823 -0.00104 0.00000 -0.00116 -0.00119 1.60703 A31 1.56107 0.00194 0.00000 0.01506 0.01515 1.57622 A32 2.04372 0.00093 0.00000 0.01146 0.01168 2.05540 A33 1.64521 0.00054 0.00000 0.00204 0.00206 1.64726 A34 1.65485 -0.00132 0.00000 -0.00457 -0.00452 1.65033 A35 1.47288 -0.00034 0.00000 -0.00410 -0.00404 1.46884 A36 2.14290 0.00006 0.00000 0.00066 0.00066 2.14356 A37 2.09087 -0.00006 0.00000 -0.00104 -0.00104 2.08983 A38 2.04941 -0.00000 0.00000 0.00039 0.00039 2.04980 A39 2.12566 -0.00003 0.00000 -0.00065 -0.00065 2.12501 A40 2.09531 0.00005 0.00000 0.00098 0.00097 2.09628 A41 2.06222 -0.00002 0.00000 -0.00033 -0.00033 2.06189 A42 2.09071 -0.00001 0.00000 0.00012 0.00012 2.09083 A43 2.08040 -0.00008 0.00000 -0.00041 -0.00041 2.08000 A44 2.11207 0.00009 0.00000 0.00029 0.00029 2.11236 A45 2.08169 -0.00019 0.00000 0.00012 0.00012 2.08181 A46 2.17459 0.00042 0.00000 0.00035 0.00035 2.17493 A47 2.02689 -0.00023 0.00000 -0.00048 -0.00048 2.02641 A48 2.09723 0.00017 0.00000 0.00003 0.00003 2.09726 A49 2.07636 -0.00006 0.00000 -0.00003 -0.00004 2.07633 A50 2.10960 -0.00011 0.00000 0.00001 0.00001 2.10960 A51 2.12168 0.00006 0.00000 -0.00002 -0.00002 2.12166 A52 2.08386 -0.00012 0.00000 -0.00074 -0.00075 2.08312 A53 2.07761 0.00007 0.00000 0.00080 0.00079 2.07841 A54 2.06063 0.00066 0.00000 0.00081 0.00081 2.06143 A55 1.84861 -0.00003 0.00000 -0.00036 -0.00036 1.84825 A56 1.94042 -0.00005 0.00000 -0.00014 -0.00014 1.94029 A57 1.94125 0.00008 0.00000 0.00022 0.00022 1.94146 A58 1.91093 0.00004 0.00000 0.00026 0.00026 1.91119 A59 1.91028 -0.00008 0.00000 -0.00045 -0.00045 1.90982 A60 1.91123 0.00004 0.00000 0.00045 0.00045 1.91167 A61 1.80202 -0.00120 0.00000 -0.01724 -0.01724 1.78478 A62 1.78954 -0.00082 0.00000 0.00194 -0.00294 1.78660 A63 1.36986 0.00089 0.00000 0.07017 0.07452 1.44437 A64 3.16930 0.00090 0.00000 0.01389 0.01396 3.18326 A65 2.93668 0.00042 0.00000 -0.00507 -0.00513 2.93155 D1 2.44388 0.00047 0.00000 0.02749 0.02747 2.47136 D2 -0.73631 0.00039 0.00000 0.02474 0.02473 -0.71158 D3 -1.70661 -0.00056 0.00000 0.01859 0.01858 -1.68803 D4 1.39638 -0.00063 0.00000 0.01584 0.01584 1.41222 D5 0.32755 -0.00084 0.00000 0.01428 0.01429 0.34185 D6 -2.85264 -0.00091 0.00000 0.01153 0.01155 -2.84109 D7 -3.04264 -0.00061 0.00000 -0.01751 -0.01753 -3.06018 D8 0.07892 0.00047 0.00000 -0.01336 -0.01347 0.06545 D9 1.55804 -0.00054 0.00000 -0.01870 -0.01873 1.53931 D10 -1.37864 -0.00096 0.00000 -0.01364 -0.01360 -1.39223 D11 1.11568 -0.00031 0.00000 -0.01345 -0.01344 1.10224 D12 -2.04594 0.00076 0.00000 -0.00930 -0.00938 -2.05532 D13 -0.56682 -0.00024 0.00000 -0.01464 -0.01464 -0.58145 D14 2.77969 -0.00066 0.00000 -0.00958 -0.00950 2.77019 D15 -0.91949 -0.00017 0.00000 -0.01031 -0.01028 -0.92977 D16 2.20207 0.00090 0.00000 -0.00616 -0.00621 2.19585 D17 -2.60199 -0.00010 0.00000 -0.01150 -0.01147 -2.61347 D18 0.74451 -0.00052 0.00000 -0.00643 -0.00634 0.73817 D19 3.11928 -0.00020 0.00000 -0.00633 -0.00633 3.11295 D20 -0.03437 -0.00019 0.00000 -0.00419 -0.00419 -0.03856 D21 0.01496 -0.00010 0.00000 -0.00365 -0.00365 0.01131 D22 -3.13869 -0.00008 0.00000 -0.00151 -0.00151 -3.14020 D23 -3.12242 0.00013 0.00000 0.00475 0.00475 -3.11767 D24 0.01089 -0.00022 0.00000 -0.01334 -0.01332 -0.00244 D25 -0.01886 0.00007 0.00000 0.00199 0.00198 -0.01688 D26 3.11445 -0.00028 0.00000 -0.01611 -0.01609 3.09836 D27 -0.00778 0.00022 0.00000 0.00938 0.00937 0.00160 D28 3.12948 0.00006 0.00000 0.00421 0.00421 3.13369 D29 -3.13738 0.00021 0.00000 0.00725 0.00725 -3.13013 D30 -0.00012 0.00004 0.00000 0.00208 0.00208 0.00196 D31 0.00414 -0.00031 0.00000 -0.01361 -0.01361 -0.00947 D32 -3.13462 -0.00030 0.00000 -0.01438 -0.01438 3.13419 D33 -3.13316 -0.00015 0.00000 -0.00850 -0.00851 3.14152 D34 0.01126 -0.00013 0.00000 -0.00927 -0.00928 0.00199 D35 -0.00799 0.00028 0.00000 0.01203 0.01204 0.00405 D36 -3.13888 0.00019 0.00000 0.00982 0.00983 -3.12906 D37 3.13077 0.00027 0.00000 0.01281 0.01281 -3.13961 D38 -0.00012 0.00017 0.00000 0.01059 0.01060 0.01047 D39 0.03445 0.00007 0.00000 0.01525 0.01525 0.04970 D40 -3.10544 -0.00026 0.00000 0.01350 0.01350 -3.09194 D41 -3.10436 0.00009 0.00000 0.01449 0.01450 -3.08987 D42 0.03893 -0.00025 0.00000 0.01274 0.01274 0.05167 D43 0.01551 -0.00016 0.00000 -0.00612 -0.00612 0.00939 D44 -3.11767 0.00020 0.00000 0.01227 0.01229 -3.10538 D45 -3.13690 -0.00006 0.00000 -0.00389 -0.00390 -3.14079 D46 0.01310 0.00029 0.00000 0.01450 0.01452 0.02762 D47 0.00431 0.00066 0.00000 -0.01384 -0.01381 -0.00950 D48 -3.13876 0.00078 0.00000 -0.00965 -0.00962 3.13481 D49 -3.11793 -0.00036 0.00000 -0.01765 -0.01757 -3.13551 D50 0.02218 -0.00024 0.00000 -0.01346 -0.01338 0.00880 D51 1.66649 -0.00028 0.00000 -0.01452 -0.01452 1.65198 D52 -1.47658 -0.00016 0.00000 -0.01032 -0.01033 -1.48691 D53 -1.60799 -0.00076 0.00000 -0.02831 -0.02841 -1.63640 D54 1.53213 -0.00064 0.00000 -0.02412 -0.02422 1.50790 D55 3.03263 -0.00024 0.00000 0.00629 0.00637 3.03899 D56 0.89461 0.00023 0.00000 0.01077 0.01084 0.90545 D57 -1.14478 -0.00066 0.00000 -0.00047 -0.00062 -1.14540 D58 2.71075 0.00046 0.00000 0.22519 0.22547 2.93622 D59 -1.43862 0.00018 0.00000 0.22188 0.22217 -1.21645 D60 3.13907 0.00011 0.00000 0.00587 0.00587 -3.13825 D61 -0.00186 0.00008 0.00000 0.00509 0.00509 0.00322 D62 -0.00108 -0.00000 0.00000 0.00177 0.00177 0.00069 D63 3.14118 -0.00004 0.00000 0.00099 0.00099 -3.14102 D64 -3.14029 -0.00013 0.00000 -0.00683 -0.00683 3.13607 D65 0.01002 -0.00030 0.00000 -0.01343 -0.01343 -0.00341 D66 -0.00010 -0.00002 0.00000 -0.00286 -0.00286 -0.00296 D67 -3.13298 -0.00019 0.00000 -0.00946 -0.00946 3.14075 D68 0.00120 0.00001 0.00000 0.00085 0.00085 0.00204 D69 -3.13880 -0.00003 0.00000 0.00101 0.00101 -3.13779 D70 -3.14105 0.00004 0.00000 0.00162 0.00162 -3.13943 D71 0.00214 0.00001 0.00000 0.00178 0.00178 0.00392 D72 -0.00012 0.00000 0.00000 -0.00244 -0.00244 -0.00256 D73 -3.13479 -0.00004 0.00000 -0.00095 -0.00095 -3.13574 D74 3.13985 0.00004 0.00000 -0.00261 -0.00261 3.13725 D75 0.00518 -0.00000 0.00000 -0.00111 -0.00111 0.00407 D76 -0.00103 -0.00002 0.00000 0.00138 0.00138 0.00035 D77 3.13832 0.00006 0.00000 0.00378 0.00378 -3.14109 D78 3.13421 0.00002 0.00000 0.00002 0.00002 3.13423 D79 -0.00962 0.00010 0.00000 0.00241 0.00241 -0.00721 D80 -0.07352 0.00041 0.00000 -0.00578 -0.00578 -0.07930 D81 3.07480 0.00037 0.00000 -0.00433 -0.00433 3.07047 D82 0.00115 0.00003 0.00000 0.00132 0.00132 0.00247 D83 3.13406 0.00020 0.00000 0.00789 0.00789 -3.14123 D84 -3.13815 -0.00005 0.00000 -0.00112 -0.00112 -3.13927 D85 -0.00524 0.00012 0.00000 0.00545 0.00546 0.00021 D86 -3.09338 -0.00011 0.00000 0.00739 0.00739 -3.08600 D87 -1.01904 -0.00012 0.00000 0.00740 0.00740 -1.01164 D88 1.11580 -0.00004 0.00000 0.00803 0.00803 1.12383 D89 2.54383 -0.00120 0.00000 -0.22199 -0.21971 2.32412 Item Value Threshold Converged? Maximum Force 0.007921 0.000450 NO RMS Force 0.001163 0.000300 NO Maximum Displacement 0.403132 0.001800 NO RMS Displacement 0.041521 0.001200 NO Predicted change in Energy=-6.336753D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116992 -0.016092 0.005215 2 6 0 0.108822 -0.012203 1.512512 3 6 0 1.118715 0.660506 2.211615 4 6 0 1.125828 0.714331 3.595301 5 6 0 0.102890 0.080792 4.296522 6 6 0 -0.921942 -0.589202 3.630402 7 6 0 -0.914480 -0.625928 2.246511 8 1 0 -1.717985 -1.111648 1.708149 9 1 0 -1.710847 -1.063223 4.196083 10 7 0 0.103492 0.121474 5.740299 11 8 0 0.987556 0.765790 6.311758 12 8 0 -0.780033 -0.489538 6.347242 13 1 0 1.910678 1.228169 4.130652 14 1 0 1.918522 1.142894 1.662286 15 6 0 -0.302146 -1.310861 -0.639424 16 6 0 -0.250253 -1.507214 -2.097873 17 6 0 0.176054 -0.514242 -2.979516 18 6 0 0.212642 -0.722937 -4.357660 19 6 0 -0.186718 -1.950728 -4.883137 20 6 0 -0.616941 -2.959529 -4.014289 21 6 0 -0.644424 -2.736312 -2.649407 22 1 0 -0.980704 -3.530627 -1.991975 23 1 0 -0.925773 -3.912059 -4.428189 24 8 0 -0.184435 -2.263658 -6.214300 25 6 0 0.161469 -1.239065 -7.145244 26 1 0 0.044527 -1.681201 -8.131856 27 1 0 -0.504776 -0.377906 -7.050005 28 1 0 1.197386 -0.916208 -7.011981 29 1 0 0.553818 0.074759 -5.002568 30 1 0 0.490250 0.450057 -2.600631 31 1 0 -0.637663 -2.131096 -0.036879 32 1 0 -0.552433 0.776928 -0.341659 33 1 0 1.121216 0.231310 -0.337311 34 8 0 -2.289272 -0.761623 -0.625051 35 1 0 -2.704922 -1.483258 -1.113052 36 8 0 1.573899 -2.099697 -0.300977 37 1 0 1.441760 -3.036660 -0.492263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507324 0.000000 3 C 2.515836 1.400416 0.000000 4 C 3.799998 2.429025 1.384751 0.000000 5 C 4.292423 2.785569 2.390566 1.392654 0.000000 6 C 3.814422 2.425048 2.781907 2.427714 1.393876 7 C 2.541503 1.400914 2.406244 2.788976 2.395213 8 H 2.732648 2.141092 3.382436 3.870764 3.381889 9 H 4.690506 3.408429 3.862094 3.401082 2.146742 10 N 5.736749 4.229903 3.711178 2.449013 1.444350 11 O 6.414180 4.940669 4.103592 2.720461 2.305001 12 O 6.422624 4.938879 4.693746 3.557356 2.304405 13 H 4.667410 3.411724 2.152243 1.080101 2.147576 14 H 2.708255 2.152138 1.083584 2.132740 3.371021 15 C 1.505876 2.546809 3.746139 4.906466 5.144348 16 C 2.604092 3.924139 5.014455 6.264271 6.598087 17 C 3.026593 4.520496 5.405227 6.755715 7.300695 18 C 4.420799 5.913953 6.774235 8.133218 8.692117 19 C 5.266027 6.689511 7.671910 8.983831 9.406226 20 C 5.035761 6.305473 7.408038 8.627882 8.878698 21 C 3.876386 5.030876 6.186805 7.350993 7.532628 22 H 4.188754 5.084074 6.296294 7.326309 7.332238 23 H 5.993412 7.181308 8.317167 9.486250 9.649953 24 O 6.620029 8.053488 9.013599 10.335061 10.772947 25 C 7.254427 8.744410 9.595598 10.959246 11.517789 26 H 8.306008 9.787928 10.659496 12.018070 12.552793 27 H 7.091801 8.592260 9.460001 10.824712 11.372042 28 H 7.156711 8.641133 9.357721 10.732112 11.405007 29 H 5.027620 6.530839 7.259934 8.640579 9.310019 30 H 2.673397 4.156575 4.857671 6.234050 6.917884 31 H 2.246001 2.729022 3.991695 4.939543 4.921304 32 H 1.094227 2.120834 3.053767 4.280202 4.735692 33 H 1.089494 2.122754 2.584809 3.962167 4.746794 34 O 2.596760 3.298737 4.656554 5.626075 5.536604 35 H 3.371394 4.120042 5.501758 6.455435 6.292341 36 O 2.560809 3.129349 3.760191 4.827060 5.296735 37 H 3.335615 3.865641 4.591769 5.556791 5.868862 6 7 8 9 10 6 C 0.000000 7 C 1.384399 0.000000 8 H 2.145155 1.082302 0.000000 9 H 1.080306 2.150874 2.488415 0.000000 10 N 2.451171 3.715028 4.593103 2.660814 0.000000 11 O 3.559755 4.699027 5.660207 3.886225 1.234211 12 O 2.722369 4.105201 4.773673 2.413092 1.233828 13 H 3.402473 3.869002 4.950804 4.286047 2.661139 14 H 3.865473 3.390568 4.278931 4.945645 4.579064 15 C 4.374512 3.028647 2.748707 5.042608 6.551106 16 C 5.840123 4.482357 4.098355 6.476445 8.013407 17 C 6.700912 5.339765 5.091020 7.439825 8.743259 18 C 8.069343 6.700364 6.377496 8.773946 10.133791 19 C 8.653014 7.288114 6.818643 9.248939 10.827540 20 C 8.009542 6.688186 6.113367 8.497224 10.254929 21 C 6.642521 5.338226 4.772877 7.127216 8.894576 22 H 6.345593 5.138718 4.481736 6.701735 8.619825 23 H 8.716781 7.439784 6.791505 9.116484 10.987580 24 O 10.013285 8.648725 8.151325 10.589951 12.193613 25 C 10.849454 9.473049 9.051583 11.496182 12.957301 26 H 11.852309 10.475867 10.012819 12.467611 13.988917 27 H 10.690639 9.308844 8.872177 11.331318 12.814493 28 H 10.856279 9.500732 9.196644 11.580161 12.841107 29 H 8.783330 7.429401 7.183480 9.541430 10.752403 30 H 6.473030 5.160018 5.087319 7.302750 8.356354 31 H 3.988383 2.748823 2.291614 4.495558 6.244931 32 H 4.216648 2.966093 3.021084 5.031817 6.152241 33 H 4.537673 3.399272 3.748134 5.499823 6.163211 34 O 4.473053 3.186587 2.427491 4.865067 6.857322 35 H 5.145747 3.902225 3.011863 5.417706 7.578310 36 O 4.895565 3.854052 3.981122 5.664573 6.602478 37 H 5.345418 4.343313 4.304819 5.984477 7.114042 11 12 13 14 15 11 O 0.000000 12 O 2.168288 0.000000 13 H 2.413126 3.886349 0.000000 14 H 4.756732 5.647641 2.469851 0.000000 15 C 7.368497 7.050989 5.839254 4.031148 0.000000 16 C 8.798898 8.522693 7.137679 5.085809 1.472521 17 C 9.414074 9.375667 7.523257 5.227678 2.517798 18 C 10.800615 10.753363 8.873645 6.529250 3.799466 19 C 11.579468 11.340569 9.785338 7.539569 4.293233 20 C 11.094127 10.653111 9.500827 7.448620 3.769206 21 C 9.758614 9.273946 8.259228 6.340948 2.487789 22 H 9.554330 8.878684 8.276037 6.603101 2.686484 23 H 11.869691 11.306847 10.378880 8.410496 4.637874 24 O 12.940373 12.700180 11.117571 8.835589 5.656935 25 C 13.630583 13.546048 11.674451 9.291585 6.522713 26 H 14.679750 14.551434 12.740332 10.364005 7.509585 27 H 13.493399 13.400539 11.550799 9.170017 6.481281 28 H 13.431128 13.511517 11.369495 8.944431 6.558493 29 H 11.343705 11.441843 9.305220 6.886480 4.657214 30 H 8.931835 9.086302 6.923383 4.548895 2.752282 31 H 7.165088 6.593329 5.928492 4.487790 1.071643 32 H 6.829323 6.811544 5.125631 3.202397 2.123717 33 H 6.671855 6.986960 4.645392 2.337749 2.120265 34 O 7.822398 7.138957 6.649478 5.154089 2.061684 35 H 8.591881 7.768441 7.493466 5.997951 2.455072 36 O 7.230704 7.234116 5.552247 3.806254 2.063093 37 H 7.807664 7.629090 6.307137 4.726315 2.457894 16 17 18 19 20 16 C 0.000000 17 C 1.394642 0.000000 18 C 2.436391 1.394336 0.000000 19 C 2.821071 2.412233 1.393946 0.000000 20 C 2.432350 2.771105 2.410074 1.399167 0.000000 21 C 1.403653 2.391600 2.776035 2.411677 1.383287 22 H 2.153828 3.378151 3.860527 3.388999 2.132658 23 H 3.416135 3.854586 3.386955 2.144761 1.083515 24 O 4.185871 3.695164 2.445118 1.367452 2.347626 25 C 5.071231 4.228342 2.835425 2.396837 3.656337 26 H 6.043685 5.284478 3.897575 3.268072 4.361883 27 H 5.085640 4.129285 2.807571 2.696340 3.986594 28 H 5.156880 4.179171 2.837692 2.741888 4.056243 29 H 3.403884 2.140647 1.081030 2.159920 3.399158 30 H 2.152213 1.082657 2.130759 3.381108 3.853515 31 H 2.187924 3.454774 4.623319 4.870534 4.062821 32 H 2.897051 3.025905 4.354676 5.310262 5.239607 33 H 2.828953 2.903520 4.230757 5.209272 5.169411 34 O 2.623491 3.417972 4.493711 4.895508 4.372003 35 H 2.644966 3.566890 4.429193 4.557787 3.867326 36 O 2.628193 3.412068 4.495015 4.911023 4.396336 37 H 2.789283 3.761785 4.669619 4.807387 4.080302 21 22 23 24 25 21 C 0.000000 22 H 1.084545 0.000000 23 H 2.150722 2.466505 0.000000 24 O 3.625391 4.479652 2.541063 0.000000 25 C 4.806638 5.754303 3.963506 1.426919 0.000000 26 H 5.625404 6.493814 4.431180 2.017102 1.087457 27 H 4.994682 5.979116 4.420565 2.087363 1.092954 28 H 5.073175 6.064629 4.489867 2.088383 1.093215 29 H 3.856847 4.941380 4.291132 2.735234 2.543842 30 H 3.382723 4.287192 4.936917 4.569251 4.859500 31 H 2.681722 2.428737 4.747466 6.195443 7.208550 32 H 4.204405 4.632709 6.231028 6.623330 7.131806 33 H 4.155725 4.616076 6.171949 6.516793 7.030724 34 O 3.271534 3.353835 5.123302 6.158421 6.981905 35 H 2.859402 2.817295 4.478233 5.743223 6.683051 36 O 3.292621 3.381276 5.154308 6.171386 7.041281 37 H 3.015899 2.891621 4.675794 5.998646 7.009469 26 27 28 29 30 26 H 0.000000 27 H 1.780650 0.000000 28 H 1.780005 1.785656 0.000000 29 H 3.624254 2.348941 2.331080 0.000000 30 H 5.944357 4.633846 4.671909 2.431911 0.000000 31 H 8.136120 7.230164 7.314056 5.562687 3.808853 32 H 8.190600 6.807189 7.100829 4.841581 2.509379 33 H 8.097648 6.933632 6.773022 4.702242 2.359785 34 O 7.914819 6.679199 7.278293 5.286336 3.618954 35 H 7.540707 6.427274 7.095556 5.308026 4.019916 36 O 7.989792 7.268757 6.824953 5.279563 3.600549 37 H 7.883712 7.339071 6.860231 5.550876 4.184231 31 32 33 34 35 31 H 0.000000 32 H 2.925194 0.000000 33 H 2.960554 1.760346 0.000000 34 O 2.224683 2.337534 3.563726 0.000000 35 H 2.418968 3.215074 4.263901 0.965229 0.000000 36 O 2.227496 3.577418 2.374834 4.101165 4.398610 37 H 2.313314 4.306151 3.287307 4.371959 4.471399 36 37 36 O 0.000000 37 H 0.965375 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.229021 -0.627833 -0.532115 2 6 0 1.710179 -0.422708 -0.342058 3 6 0 2.548737 -1.530518 -0.166727 4 6 0 3.918130 -1.383552 -0.022854 5 6 0 4.462050 -0.101859 -0.052829 6 6 0 3.655991 1.020626 -0.235003 7 6 0 2.289957 0.851929 -0.383499 8 1 0 1.649494 1.706449 -0.559511 9 1 0 4.102619 2.003787 -0.266289 10 7 0 5.887862 0.066068 0.105313 11 8 0 6.592384 -0.941886 0.209969 12 8 0 6.347099 1.210987 0.129683 13 1 0 4.560341 -2.240260 0.119397 14 1 0 2.120017 -2.525119 -0.133259 15 6 0 -0.655344 0.385158 0.145683 16 6 0 -2.122988 0.265565 0.139587 17 6 0 -2.793639 -0.778146 -0.497533 18 6 0 -4.185096 -0.867564 -0.492656 19 6 0 -4.939466 0.105980 0.160203 20 6 0 -4.284422 1.160458 0.805695 21 6 0 -2.903057 1.232281 0.793189 22 1 0 -2.413433 2.057039 1.299431 23 1 0 -4.875762 1.914120 1.311971 24 8 0 -6.305004 0.111740 0.232298 25 6 0 -7.020393 -0.893287 -0.484805 26 1 0 -8.074614 -0.670373 -0.338211 27 1 0 -6.785276 -0.859840 -1.551646 28 1 0 -6.801775 -1.890370 -0.093462 29 1 0 -4.661659 -1.696546 -0.996941 30 1 0 -2.234370 -1.547699 -1.014400 31 1 0 -0.224418 1.217319 0.665519 32 1 0 0.017132 -0.610503 -1.605490 33 1 0 -0.034570 -1.618519 -0.163252 34 8 0 -0.593027 1.642865 -1.486748 35 1 0 -1.217268 2.335091 -1.236122 36 8 0 -0.418450 -0.595498 1.945278 37 1 0 -0.783466 0.038094 2.575575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1875381 0.0970344 0.0947330 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1562.4460715317 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.07D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.39D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999959 0.009036 0.000506 -0.000101 Ang= 1.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23907987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 681. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1800 1056. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 359. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-14 for 1598 1504. Error on total polarization charges = 0.02511 SCF Done: E(RB3LYP) = -1012.37374411 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401325 -0.000437322 0.000069186 2 6 -0.000199788 0.000530875 0.000001748 3 6 0.000447512 -0.000370175 0.000007202 4 6 -0.000122651 -0.000016550 -0.000027760 5 6 -0.000070939 -0.000213497 -0.005775808 6 6 0.000154753 -0.000065823 0.000088886 7 6 -0.000231870 0.000401951 -0.000084910 8 1 -0.000105177 -0.000018411 -0.000144257 9 1 0.000005551 -0.000043531 -0.000017364 10 7 0.000128557 0.000379152 0.006728238 11 8 -0.001310807 -0.001071845 -0.000458443 12 8 0.001115374 0.000907704 -0.000381896 13 1 -0.000000804 0.000044335 -0.000035199 14 1 -0.000051979 -0.000138703 0.000003464 15 6 -0.000085488 -0.001549667 0.000067553 16 6 0.000079183 -0.000250303 0.000004186 17 6 -0.000215055 0.000030670 -0.000055942 18 6 -0.000126346 0.000087425 0.000140551 19 6 0.000548473 -0.000234592 0.000035472 20 6 0.000099299 0.000005370 -0.000072379 21 6 -0.000059969 0.000113739 0.000044889 22 1 0.000015333 -0.000069626 0.000028586 23 1 0.000021590 -0.000024753 0.000013292 24 8 -0.000817102 0.000302559 -0.000126948 25 6 0.000449688 -0.000216541 0.000004231 26 1 0.000089773 -0.000023634 -0.000010952 27 1 -0.000064902 -0.000025464 -0.000035852 28 1 -0.000082781 0.000016436 0.000005562 29 1 -0.000067897 0.000019639 0.000051067 30 1 -0.000006575 0.000001368 0.000014432 31 1 0.000401347 0.001427524 -0.000113334 32 1 -0.000204377 -0.000483644 -0.000173635 33 1 0.000039775 0.000507498 0.000022656 34 8 -0.000161535 -0.000104827 0.000644415 35 1 0.000273914 0.000110843 -0.000362993 36 8 -0.000082051 0.000447552 0.000752264 37 1 -0.000203353 0.000024269 -0.000850209 ------------------------------------------------------------------- Cartesian Forces: Max 0.006728238 RMS 0.000922669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005894509 RMS 0.000495220 Search for a saddle point. Step number 14 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03338 0.00013 0.00138 0.00394 0.00469 Eigenvalues --- 0.00521 0.01084 0.01287 0.01307 0.01441 Eigenvalues --- 0.01590 0.01615 0.01711 0.01736 0.01910 Eigenvalues --- 0.02093 0.02169 0.02245 0.02406 0.02478 Eigenvalues --- 0.02594 0.02632 0.02720 0.02795 0.02932 Eigenvalues --- 0.03131 0.03189 0.03497 0.03684 0.04065 Eigenvalues --- 0.04222 0.04378 0.04969 0.06040 0.07258 Eigenvalues --- 0.07811 0.08435 0.08757 0.08805 0.09046 Eigenvalues --- 0.10063 0.10775 0.10825 0.11066 0.11549 Eigenvalues --- 0.11800 0.11831 0.12039 0.12301 0.12707 Eigenvalues --- 0.13647 0.14733 0.15795 0.17689 0.18208 Eigenvalues --- 0.18540 0.18741 0.18997 0.19161 0.19567 Eigenvalues --- 0.19578 0.20164 0.21628 0.22108 0.22254 Eigenvalues --- 0.23973 0.27094 0.27457 0.29327 0.29690 Eigenvalues --- 0.30887 0.31875 0.32152 0.32690 0.33193 Eigenvalues --- 0.33198 0.33368 0.33777 0.34001 0.34522 Eigenvalues --- 0.34711 0.34914 0.34961 0.35285 0.35310 Eigenvalues --- 0.35553 0.36031 0.37945 0.38719 0.39240 Eigenvalues --- 0.39916 0.40560 0.41290 0.43399 0.44030 Eigenvalues --- 0.44980 0.46447 0.47029 0.48003 0.49471 Eigenvalues --- 0.49516 0.52858 0.91361 1.04483 2.06514 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D12 D16 1 -0.57006 0.51956 0.21197 -0.20336 -0.20153 D8 D49 R37 D47 D7 1 -0.20042 0.18175 0.16842 -0.16701 0.15706 RFO step: Lambda0=1.489930888D-06 Lambda=-7.91518252D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05992583 RMS(Int)= 0.03346809 Iteration 2 RMS(Cart)= 0.02668264 RMS(Int)= 0.00860780 Iteration 3 RMS(Cart)= 0.00879187 RMS(Int)= 0.00164378 Iteration 4 RMS(Cart)= 0.00031375 RMS(Int)= 0.00161323 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.00161323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84843 -0.00008 0.00000 0.00086 0.00086 2.84929 R2 2.84569 -0.00020 0.00000 0.00098 0.00098 2.84668 R3 2.06779 -0.00017 0.00000 -0.00091 -0.00091 2.06688 R4 2.05885 0.00015 0.00000 -0.00034 -0.00034 2.05851 R5 2.64640 -0.00004 0.00000 -0.00174 -0.00174 2.64467 R6 2.64734 -0.00003 0.00000 0.00009 0.00009 2.64744 R7 2.61680 0.00009 0.00000 0.00274 0.00274 2.61954 R8 2.04768 -0.00010 0.00000 -0.00072 -0.00072 2.04696 R9 2.63173 0.00013 0.00000 -0.00289 -0.00289 2.62884 R10 2.04110 0.00000 0.00000 0.00027 0.00027 2.04136 R11 2.63404 -0.00007 0.00000 -0.00275 -0.00275 2.63129 R12 2.72943 0.00589 0.00000 -0.00336 -0.00336 2.72607 R13 2.61613 0.00003 0.00000 0.00076 0.00076 2.61689 R14 2.04148 0.00001 0.00000 0.00026 0.00026 2.04174 R15 2.04525 0.00016 0.00000 0.00064 0.00064 2.04589 R16 2.33232 -0.00171 0.00000 -0.02122 -0.02122 2.31110 R17 2.33160 -0.00143 0.00000 -0.01753 -0.01753 2.31407 R18 2.78266 -0.00001 0.00000 -0.00214 -0.00214 2.78052 R19 2.02511 -0.00123 0.00000 -0.00622 -0.00522 2.01989 R20 3.89602 -0.00010 0.00000 0.00753 0.00753 3.90355 R21 3.89868 -0.00029 0.00000 -0.00041 -0.00071 3.89797 R22 2.63549 -0.00007 0.00000 0.00025 0.00025 2.63574 R23 2.65252 -0.00004 0.00000 0.00005 0.00005 2.65257 R24 2.63491 -0.00005 0.00000 -0.00159 -0.00159 2.63332 R25 2.04593 0.00001 0.00000 0.00019 0.00019 2.04611 R26 2.63418 0.00012 0.00000 0.00143 0.00144 2.63561 R27 2.04285 -0.00003 0.00000 -0.00002 -0.00002 2.04283 R28 2.64404 -0.00003 0.00000 -0.00089 -0.00089 2.64315 R29 2.58411 0.00014 0.00000 -0.00193 -0.00193 2.58218 R30 2.61403 0.00006 0.00000 0.00112 0.00112 2.61515 R31 2.04755 0.00001 0.00000 -0.00004 -0.00004 2.04750 R32 2.04949 0.00006 0.00000 0.00067 0.00067 2.05016 R33 2.69649 -0.00004 0.00000 0.00012 0.00012 2.69661 R34 2.05500 0.00001 0.00000 -0.00008 -0.00008 2.05492 R35 2.06538 0.00002 0.00000 0.00002 0.00002 2.06540 R36 2.06588 -0.00007 0.00000 -0.00013 -0.00013 2.06575 R37 4.20936 -0.00018 0.00000 0.00504 0.00484 4.21420 R38 1.82402 -0.00002 0.00000 0.00034 0.00034 1.82436 R39 1.82429 0.00018 0.00000 -0.00044 -0.00044 1.82385 A1 2.01394 -0.00034 0.00000 -0.00872 -0.00873 2.00521 A2 1.88790 0.00008 0.00000 0.00104 0.00099 1.88888 A3 1.89525 0.00022 0.00000 0.00650 0.00652 1.90177 A4 1.89352 -0.00009 0.00000 -0.00444 -0.00447 1.88905 A5 1.89358 0.00019 0.00000 0.00742 0.00744 1.90103 A6 1.87514 -0.00006 0.00000 -0.00151 -0.00150 1.87363 A7 2.09040 0.00058 0.00000 0.00541 0.00539 2.09579 A8 2.12558 -0.00064 0.00000 -0.00543 -0.00545 2.12013 A9 2.06649 0.00006 0.00000 0.00040 0.00039 2.06688 A10 2.11906 -0.00013 0.00000 -0.00177 -0.00177 2.11729 A11 2.08639 0.00000 0.00000 0.00085 0.00085 2.08725 A12 2.07770 0.00012 0.00000 0.00090 0.00090 2.07860 A13 2.07336 0.00009 0.00000 0.00122 0.00121 2.07457 A14 2.11471 -0.00008 0.00000 -0.00231 -0.00231 2.11241 A15 2.09508 -0.00001 0.00000 0.00108 0.00109 2.09616 A16 2.11541 -0.00007 0.00000 0.00036 0.00035 2.11576 A17 2.08311 0.00010 0.00000 -0.00041 -0.00040 2.08271 A18 2.08466 -0.00003 0.00000 0.00004 0.00005 2.08471 A19 2.07888 -0.00001 0.00000 -0.00016 -0.00018 2.07870 A20 2.09161 0.00003 0.00000 0.00147 0.00147 2.09308 A21 2.11266 -0.00002 0.00000 -0.00135 -0.00135 2.11131 A22 2.11305 0.00005 0.00000 0.00004 0.00004 2.11309 A23 2.06949 -0.00010 0.00000 -0.00403 -0.00403 2.06546 A24 2.10035 0.00005 0.00000 0.00388 0.00388 2.10423 A25 2.06898 0.00030 0.00000 0.00234 0.00234 2.07132 A26 2.06858 0.00029 0.00000 0.00110 0.00110 2.06967 A27 2.14562 -0.00058 0.00000 -0.00343 -0.00343 2.14219 A28 2.12802 0.00015 0.00000 0.01185 0.01185 2.13987 A29 2.09965 -0.00030 0.00000 -0.01939 -0.01875 2.08091 A30 1.60703 -0.00003 0.00000 -0.00546 -0.00545 1.60158 A31 1.57622 -0.00017 0.00000 -0.00397 -0.00396 1.57227 A32 2.05540 0.00016 0.00000 0.00759 0.00695 2.06235 A33 1.64726 0.00008 0.00000 -0.00098 -0.00095 1.64632 A34 1.65033 -0.00004 0.00000 0.00213 0.00223 1.65256 A35 1.46884 -0.00016 0.00000 0.00140 0.00144 1.47028 A36 2.14356 -0.00001 0.00000 -0.00043 -0.00043 2.14313 A37 2.08983 0.00002 0.00000 -0.00029 -0.00029 2.08954 A38 2.04980 -0.00001 0.00000 0.00072 0.00071 2.05051 A39 2.12501 0.00002 0.00000 -0.00028 -0.00028 2.12473 A40 2.09628 -0.00003 0.00000 -0.00120 -0.00120 2.09508 A41 2.06189 0.00000 0.00000 0.00149 0.00149 2.06338 A42 2.09083 0.00004 0.00000 0.00019 0.00019 2.09102 A43 2.08000 -0.00007 0.00000 0.00010 0.00010 2.08010 A44 2.11236 0.00003 0.00000 -0.00029 -0.00029 2.11207 A45 2.08181 -0.00009 0.00000 0.00010 0.00009 2.08191 A46 2.17493 0.00021 0.00000 0.00011 0.00011 2.17504 A47 2.02641 -0.00011 0.00000 -0.00019 -0.00019 2.02622 A48 2.09726 0.00003 0.00000 -0.00004 -0.00004 2.09721 A49 2.07633 -0.00000 0.00000 0.00016 0.00017 2.07649 A50 2.10960 -0.00003 0.00000 -0.00012 -0.00012 2.10948 A51 2.12166 0.00000 0.00000 -0.00067 -0.00068 2.12098 A52 2.08312 0.00002 0.00000 0.00128 0.00128 2.08440 A53 2.07841 -0.00002 0.00000 -0.00060 -0.00060 2.07781 A54 2.06143 0.00031 0.00000 0.00074 0.00074 2.06217 A55 1.84825 0.00002 0.00000 -0.00014 -0.00014 1.84811 A56 1.94029 -0.00002 0.00000 0.00003 0.00003 1.94032 A57 1.94146 0.00002 0.00000 -0.00019 -0.00019 1.94128 A58 1.91119 0.00001 0.00000 -0.00042 -0.00042 1.91076 A59 1.90982 -0.00004 0.00000 0.00077 0.00077 1.91060 A60 1.91167 0.00001 0.00000 -0.00004 -0.00004 1.91163 A61 1.78478 -0.00043 0.00000 -0.01922 -0.01922 1.76556 A62 1.78660 -0.00045 0.00000 -0.02994 -0.04568 1.74092 A63 1.44437 -0.00001 0.00000 0.14312 0.15789 1.60227 A64 3.18326 -0.00020 0.00000 -0.00944 -0.00941 3.17385 A65 2.93155 0.00006 0.00000 0.00253 0.00247 2.93402 D1 2.47136 -0.00031 0.00000 -0.01245 -0.01245 2.45891 D2 -0.71158 -0.00025 0.00000 -0.00149 -0.00150 -0.71307 D3 -1.68803 -0.00059 0.00000 -0.02334 -0.02334 -1.71138 D4 1.41222 -0.00053 0.00000 -0.01239 -0.01239 1.39983 D5 0.34185 -0.00050 0.00000 -0.02110 -0.02110 0.32075 D6 -2.84109 -0.00043 0.00000 -0.01015 -0.01014 -2.85123 D7 -3.06018 -0.00025 0.00000 -0.03710 -0.03709 -3.09727 D8 0.06545 -0.00014 0.00000 -0.03259 -0.03268 0.03277 D9 1.53931 -0.00034 0.00000 -0.03376 -0.03372 1.50560 D10 -1.39223 -0.00040 0.00000 -0.03629 -0.03618 -1.42842 D11 1.10224 -0.00006 0.00000 -0.02911 -0.02913 1.07311 D12 -2.05532 0.00005 0.00000 -0.02460 -0.02473 -2.08005 D13 -0.58145 -0.00015 0.00000 -0.02577 -0.02576 -0.60721 D14 2.77019 -0.00021 0.00000 -0.02830 -0.02823 2.74196 D15 -0.92977 -0.00005 0.00000 -0.02893 -0.02894 -0.95871 D16 2.19585 0.00006 0.00000 -0.02442 -0.02453 2.17132 D17 -2.61347 -0.00014 0.00000 -0.02559 -0.02557 -2.63903 D18 0.73817 -0.00020 0.00000 -0.02812 -0.02803 0.71014 D19 3.11295 0.00000 0.00000 0.00370 0.00374 3.11669 D20 -0.03856 -0.00002 0.00000 0.00185 0.00188 -0.03667 D21 0.01131 -0.00005 0.00000 -0.00674 -0.00674 0.00457 D22 -3.14020 -0.00007 0.00000 -0.00859 -0.00860 3.13439 D23 -3.11767 -0.00005 0.00000 -0.00737 -0.00734 -3.12501 D24 -0.00244 -0.00006 0.00000 -0.01165 -0.01161 -0.01405 D25 -0.01688 0.00003 0.00000 0.00356 0.00356 -0.01332 D26 3.09836 0.00002 0.00000 -0.00072 -0.00071 3.09764 D27 0.00160 0.00002 0.00000 0.00138 0.00139 0.00299 D28 3.13369 0.00003 0.00000 0.00017 0.00018 3.13386 D29 -3.13013 0.00004 0.00000 0.00322 0.00324 -3.12689 D30 0.00196 0.00005 0.00000 0.00201 0.00202 0.00399 D31 -0.00947 0.00002 0.00000 0.00735 0.00735 -0.00212 D32 3.13419 0.00003 0.00000 0.00942 0.00942 -3.13958 D33 3.14152 0.00002 0.00000 0.00856 0.00857 -3.13310 D34 0.00199 0.00002 0.00000 0.01063 0.01064 0.01263 D35 0.00405 -0.00004 0.00000 -0.01044 -0.01044 -0.00640 D36 -3.12906 -0.00003 0.00000 -0.00470 -0.00469 -3.13374 D37 -3.13961 -0.00004 0.00000 -0.01251 -0.01252 3.13106 D38 0.01047 -0.00003 0.00000 -0.00677 -0.00676 0.00371 D39 0.04970 -0.00012 0.00000 0.03233 0.03233 0.08203 D40 -3.09194 -0.00010 0.00000 0.03295 0.03295 -3.05900 D41 -3.08987 -0.00012 0.00000 0.03436 0.03436 -3.05551 D42 0.05167 -0.00010 0.00000 0.03498 0.03498 0.08665 D43 0.00939 0.00001 0.00000 0.00484 0.00485 0.01424 D44 -3.10538 0.00002 0.00000 0.00931 0.00933 -3.09604 D45 -3.14079 0.00000 0.00000 -0.00096 -0.00096 3.14143 D46 0.02762 0.00001 0.00000 0.00351 0.00353 0.03115 D47 -0.00950 -0.00011 0.00000 -0.01483 -0.01481 -0.02431 D48 3.13481 -0.00006 0.00000 -0.01260 -0.01258 3.12223 D49 -3.13551 -0.00022 0.00000 -0.01899 -0.01895 3.12873 D50 0.00880 -0.00016 0.00000 -0.01676 -0.01671 -0.00792 D51 1.65198 -0.00008 0.00000 -0.02035 -0.02034 1.63164 D52 -1.48691 -0.00003 0.00000 -0.01811 -0.01810 -1.50501 D53 -1.63640 0.00010 0.00000 -0.01283 -0.01290 -1.64930 D54 1.50790 0.00016 0.00000 -0.01059 -0.01067 1.49724 D55 3.03899 -0.00009 0.00000 0.13069 0.13048 -3.11371 D56 0.90545 -0.00024 0.00000 0.11947 0.11924 1.02469 D57 -1.14540 -0.00039 0.00000 0.11171 0.11214 -1.03326 D58 2.93622 0.00030 0.00000 0.46660 0.46573 -2.88123 D59 -1.21645 0.00043 0.00000 0.47825 0.47738 -0.73907 D60 -3.13825 0.00001 0.00000 -0.00327 -0.00327 -3.14152 D61 0.00322 0.00001 0.00000 -0.00268 -0.00269 0.00054 D62 0.00069 -0.00005 0.00000 -0.00546 -0.00546 -0.00477 D63 -3.14102 -0.00004 0.00000 -0.00487 -0.00488 3.13729 D64 3.13607 -0.00001 0.00000 0.00477 0.00477 3.14084 D65 -0.00341 -0.00004 0.00000 0.00367 0.00367 0.00026 D66 -0.00296 0.00005 0.00000 0.00689 0.00689 0.00393 D67 3.14075 0.00001 0.00000 0.00579 0.00579 -3.13665 D68 0.00204 0.00001 0.00000 0.00057 0.00056 0.00261 D69 -3.13779 -0.00002 0.00000 -0.00145 -0.00145 -3.13925 D70 -3.13943 0.00000 0.00000 -0.00001 -0.00001 -3.13944 D71 0.00392 -0.00003 0.00000 -0.00203 -0.00203 0.00189 D72 -0.00256 0.00003 0.00000 0.00311 0.00311 0.00055 D73 -3.13574 -0.00003 0.00000 0.00133 0.00133 -3.13440 D74 3.13725 0.00006 0.00000 0.00516 0.00516 -3.14078 D75 0.00407 0.00000 0.00000 0.00339 0.00339 0.00746 D76 0.00035 -0.00003 0.00000 -0.00171 -0.00171 -0.00136 D77 -3.14109 -0.00002 0.00000 -0.00230 -0.00230 3.13979 D78 3.13423 0.00003 0.00000 -0.00008 -0.00008 3.13415 D79 -0.00721 0.00004 0.00000 -0.00068 -0.00068 -0.00789 D80 -0.07930 0.00044 0.00000 0.01305 0.01305 -0.06625 D81 3.07047 0.00038 0.00000 0.01132 0.01132 3.08179 D82 0.00247 -0.00001 0.00000 -0.00342 -0.00342 -0.00094 D83 -3.14123 0.00003 0.00000 -0.00232 -0.00232 3.13964 D84 -3.13927 -0.00002 0.00000 -0.00281 -0.00281 3.14110 D85 0.00021 0.00001 0.00000 -0.00171 -0.00171 -0.00150 D86 -3.08600 -0.00014 0.00000 -0.00590 -0.00590 -3.09190 D87 -1.01164 -0.00013 0.00000 -0.00648 -0.00648 -1.01812 D88 1.12383 -0.00012 0.00000 -0.00665 -0.00665 1.11719 D89 2.32412 -0.00069 0.00000 -0.45742 -0.45172 1.87240 Item Value Threshold Converged? Maximum Force 0.005895 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.772987 0.001800 NO RMS Displacement 0.083051 0.001200 NO Predicted change in Energy=-6.071762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179349 -0.003968 0.012634 2 6 0 0.137043 -0.002349 1.519819 3 6 0 1.149760 0.630803 2.249281 4 6 0 1.121049 0.673093 3.634541 5 6 0 0.061764 0.067927 4.303059 6 6 0 -0.960777 -0.570911 3.606545 7 6 0 -0.920566 -0.594266 2.222526 8 1 0 -1.724182 -1.047434 1.656003 9 1 0 -1.777300 -1.027803 4.146819 10 7 0 0.020510 0.108074 5.744482 11 8 0 0.875359 0.750059 6.338427 12 8 0 -0.869428 -0.503134 6.322378 13 1 0 1.908812 1.156908 4.193359 14 1 0 1.979893 1.088833 1.725432 15 6 0 -0.256721 -1.293501 -0.632486 16 6 0 -0.229837 -1.500116 -2.089047 17 6 0 0.173826 -0.510381 -2.985082 18 6 0 0.190676 -0.729955 -4.361064 19 6 0 -0.206693 -1.965862 -4.870805 20 6 0 -0.618364 -2.969661 -3.988045 21 6 0 -0.628131 -2.735136 -2.624219 22 1 0 -0.952554 -3.525880 -1.956026 23 1 0 -0.927627 -3.927299 -4.389594 24 8 0 -0.221064 -2.289841 -6.198194 25 6 0 0.119015 -1.275536 -7.142553 26 1 0 -0.005653 -1.728134 -8.123414 27 1 0 -0.546014 -0.412921 -7.052015 28 1 0 1.155939 -0.952006 -7.019709 29 1 0 0.513258 0.065753 -5.017868 30 1 0 0.485566 0.459159 -2.617427 31 1 0 -0.590669 -2.099310 -0.014700 32 1 0 -0.472063 0.796887 -0.348715 33 1 0 1.192268 0.229189 -0.313314 34 8 0 -2.239838 -0.716688 -0.593472 35 1 0 -2.668157 -1.494533 -0.972305 36 8 0 1.619109 -2.090389 -0.314640 37 1 0 1.573214 -2.855379 -0.901310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507780 0.000000 3 C 2.519370 1.399498 0.000000 4 C 3.803080 2.428279 1.386202 0.000000 5 C 4.292638 2.785144 2.391353 1.391124 0.000000 6 C 3.812808 2.425468 2.782202 2.425352 1.392421 7 C 2.538087 1.400963 2.405777 2.787145 2.394178 8 H 2.722666 2.138903 3.380533 3.869129 3.382386 9 H 4.687024 3.408429 3.862552 3.399398 2.146437 10 N 5.735143 4.227712 3.710105 2.445871 1.442572 11 O 6.408482 4.932566 4.100077 2.716116 2.295640 12 O 6.415759 4.932376 4.685408 3.545416 2.295839 13 H 4.670881 3.410404 2.152297 1.080243 2.146974 14 H 2.714747 2.151523 1.083203 2.134279 3.371294 15 C 1.506397 2.540579 3.739748 4.896249 5.129768 16 C 2.612079 3.924516 5.026450 6.269544 6.588081 17 C 3.040195 4.533606 5.445485 6.790968 7.311908 18 C 4.433557 5.925967 6.816757 8.170914 8.701739 19 C 5.276934 6.694297 7.699238 9.003770 9.400433 20 C 5.043523 6.301758 7.415784 8.625488 8.856180 21 C 3.881275 5.022616 6.183967 7.338101 7.504685 22 H 4.190548 5.067938 6.275536 7.292848 7.288376 23 H 5.999795 7.173558 8.316641 9.473512 9.617845 24 O 6.630228 8.057828 9.042630 10.356781 10.766400 25 C 7.267546 8.755457 9.638626 10.997590 11.524331 26 H 8.318789 9.797482 10.700111 12.053417 12.555780 27 H 7.113554 8.608802 9.512051 10.870188 11.381490 28 H 7.162845 8.652372 9.403165 10.777532 11.421145 29 H 5.042054 6.548857 7.316821 8.694967 9.331855 30 H 2.688025 4.177472 4.914822 6.287823 6.944480 31 H 2.232517 2.698437 3.950725 4.892153 4.875001 32 H 1.093745 2.121606 3.067162 4.291813 4.738708 33 H 1.089317 2.127789 2.594223 3.973371 4.755517 34 O 2.593800 3.259730 4.624538 5.577019 5.467084 35 H 3.361574 4.038124 5.428828 6.346630 6.141923 36 O 2.556007 3.149869 3.768139 4.845712 5.329802 37 H 3.302832 4.008021 4.717945 5.764417 6.157569 6 7 8 9 10 6 C 0.000000 7 C 1.384800 0.000000 8 H 2.148133 1.082639 0.000000 9 H 1.080442 2.150546 2.491459 0.000000 10 N 2.448412 3.712557 4.592909 2.659862 0.000000 11 O 3.546765 4.687558 5.649220 3.873054 1.222981 12 O 2.718214 4.101183 4.775136 2.415071 1.224552 13 H 3.400625 3.867321 4.949337 4.285154 2.659270 14 H 3.865343 3.390072 4.276520 4.945681 4.577536 15 C 4.357432 3.013422 2.729683 5.022400 6.535058 16 C 5.816998 4.459522 4.057510 6.442340 8.000820 17 C 6.688836 5.322021 5.042869 7.412059 8.752787 18 C 8.051952 6.678094 6.322387 8.737604 10.141663 19 C 8.624383 7.259906 6.763542 9.201320 10.818371 20 C 7.971766 6.656202 6.064081 8.443338 10.227547 21 C 6.604312 5.306579 4.729690 7.076901 8.862265 22 H 6.298738 5.104477 4.448017 6.645698 8.570315 23 H 8.672063 7.404681 6.743691 9.055350 10.949096 24 O 9.981723 8.618167 8.092672 10.537262 12.183426 25 C 10.826151 9.447199 8.992441 11.450209 12.961472 26 H 11.825539 10.448024 9.952572 12.417238 13.988956 27 H 10.667796 9.283872 8.810236 11.283085 12.819622 28 H 10.841725 9.479386 9.141782 11.545604 12.858365 29 H 8.772606 7.410451 7.126421 9.509679 10.773707 30 H 6.472309 5.148986 5.041330 7.286058 8.382188 31 H 3.947962 2.716463 2.276520 4.458078 6.197925 32 H 4.213525 2.957659 2.998035 5.024238 6.151760 33 H 4.543243 3.401857 3.743482 5.503739 6.171270 34 O 4.392879 3.112123 2.331401 4.772954 6.779311 35 H 4.973338 3.751200 2.828249 5.216981 7.410298 36 O 4.933591 3.889157 4.018555 5.706951 6.640913 37 H 5.653376 4.592377 4.547673 6.328474 7.440396 11 12 13 14 15 11 O 0.000000 12 O 2.148263 0.000000 13 H 2.415547 3.873897 0.000000 14 H 4.755469 5.637810 2.469889 0.000000 15 C 7.351963 7.026394 5.829478 4.029607 0.000000 16 C 8.792444 8.494417 7.148581 5.112319 1.471388 17 C 9.434441 9.365748 7.571000 5.292287 2.516616 18 C 10.823047 10.738306 8.926948 6.599600 3.797374 19 C 11.584211 11.307790 9.817643 7.590959 4.291610 20 C 11.077164 10.604321 9.505291 7.474365 3.768299 21 C 9.733246 9.223971 8.250057 6.351692 2.486616 22 H 9.509094 8.813391 8.242017 6.591506 2.686905 23 H 11.841406 11.246095 10.371192 8.426672 4.637119 24 O 12.946428 12.664020 11.153511 8.890641 5.654297 25 C 13.653275 13.523239 11.731285 9.364522 6.520926 26 H 14.699064 14.523348 12.794199 10.434436 7.507726 27 H 13.515796 13.378606 11.616753 9.256297 6.486098 28 H 13.469059 13.502403 11.434475 9.017839 6.550485 29 H 11.382654 11.438384 9.380026 6.976375 4.655321 30 H 8.969052 9.092972 6.992803 4.635723 2.750055 31 H 7.115502 6.540951 5.878615 4.449730 1.068881 32 H 6.821702 6.808189 5.140877 3.224811 2.120524 33 H 6.679625 6.987080 4.656629 2.348579 2.126036 34 O 7.739962 7.053552 6.605709 5.142309 2.065669 35 H 8.428612 7.578304 7.393434 5.962880 2.443546 36 O 7.272180 7.263759 5.563355 3.794668 2.062715 37 H 8.117880 7.980051 6.493591 4.756256 2.420824 16 17 18 19 20 16 C 0.000000 17 C 1.394775 0.000000 18 C 2.435578 1.393494 0.000000 19 C 2.820573 2.412295 1.394706 0.000000 20 C 2.432429 2.771563 2.410389 1.398696 0.000000 21 C 1.403682 2.392257 2.776298 2.411751 1.383879 22 H 2.154933 3.379485 3.861137 3.389085 2.133112 23 H 3.416233 3.855021 3.387392 2.144422 1.083492 24 O 4.184355 3.694117 2.444958 1.366430 2.346222 25 C 5.070508 4.227651 2.835396 2.396555 3.655777 26 H 6.042833 5.283710 3.897458 3.267476 4.360972 27 H 5.090482 4.131296 2.807924 2.698971 3.991248 28 H 5.150944 4.175858 2.837152 2.739062 4.050934 29 H 3.403252 2.139945 1.081019 2.160421 3.399242 30 H 2.151684 1.082755 2.131014 3.381960 3.854097 31 H 2.189097 3.454318 4.623474 4.873089 4.067647 32 H 2.891997 3.012731 4.343894 5.305892 5.239562 33 H 2.857640 2.953394 4.278718 5.248435 5.197566 34 O 2.624997 3.404135 4.483562 4.897927 4.384997 35 H 2.681893 3.618935 4.499022 4.634572 3.933490 36 O 2.629742 3.422942 4.501639 4.909959 4.390138 37 H 2.549206 3.435027 4.289375 4.440293 3.787349 21 22 23 24 25 21 C 0.000000 22 H 1.084900 0.000000 23 H 2.151163 2.466580 0.000000 24 O 3.624540 4.478712 2.539987 0.000000 25 C 4.806663 5.754335 3.963091 1.426984 0.000000 26 H 5.625183 6.493473 4.430325 2.017025 1.087417 27 H 5.000481 5.985390 4.425490 2.087446 1.092962 28 H 5.067819 6.058998 4.484543 2.088260 1.093148 29 H 3.857111 4.941994 4.291311 2.735182 2.543378 30 H 3.382881 4.287910 4.937480 4.569268 4.860071 31 H 2.686124 2.436146 4.753397 6.197459 7.210308 32 H 4.204457 4.636878 6.233312 6.618707 7.127450 33 H 4.176286 4.625939 6.195678 6.555520 7.074926 34 O 3.285676 3.377161 5.142030 6.161426 6.983335 35 H 2.903381 2.835026 4.541548 5.825005 6.774086 36 O 3.286326 3.371681 5.144450 6.167838 7.038087 37 H 2.797998 2.818067 4.423952 5.621054 6.600282 26 27 28 29 30 26 H 0.000000 27 H 1.780357 0.000000 28 H 1.780403 1.785581 0.000000 29 H 3.623771 2.342849 2.335860 0.000000 30 H 5.944866 4.635757 4.671281 2.432622 0.000000 31 H 8.138259 7.236691 7.310068 5.562179 3.805027 32 H 8.187747 6.811999 7.085984 4.827670 2.485592 33 H 8.140258 6.988850 6.809720 4.756112 2.421003 34 O 7.919257 6.683868 7.272083 5.269443 3.592609 35 H 7.634255 6.529644 7.175593 5.377962 4.058240 36 O 7.984237 7.272818 6.816773 5.290766 3.617726 37 H 7.478121 6.948950 6.421196 5.157768 3.887699 31 32 33 34 35 31 H 0.000000 32 H 2.917806 0.000000 33 H 2.947871 1.758844 0.000000 34 O 2.228537 2.340052 3.571068 0.000000 35 H 2.366161 3.234548 4.278829 0.965410 0.000000 36 O 2.230058 3.565182 2.358525 4.105639 4.378153 37 H 2.457662 4.222270 3.163135 4.382708 4.454904 36 37 36 O 0.000000 37 H 0.965141 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.234667 -0.679852 -0.517790 2 6 0 1.714515 -0.455676 -0.335596 3 6 0 2.571583 -1.546376 -0.150117 4 6 0 3.939535 -1.371864 -0.009365 5 6 0 4.459852 -0.082392 -0.051317 6 6 0 3.633870 1.023694 -0.233431 7 6 0 2.270918 0.829205 -0.382446 8 1 0 1.612079 1.668167 -0.567330 9 1 0 4.061248 2.015343 -0.269989 10 7 0 5.882292 0.110630 0.091583 11 8 0 6.604338 -0.874140 0.159107 12 8 0 6.316273 1.254643 0.140819 13 1 0 4.596149 -2.216416 0.140681 14 1 0 2.160857 -2.547640 -0.104255 15 6 0 -0.648679 0.327934 0.170177 16 6 0 -2.117275 0.239610 0.149975 17 6 0 -2.804285 -0.765937 -0.529945 18 6 0 -4.196364 -0.828527 -0.534506 19 6 0 -4.935884 0.134398 0.151853 20 6 0 -4.264712 1.152786 0.836515 21 6 0 -2.881633 1.199561 0.831572 22 1 0 -2.379639 1.998459 1.367083 23 1 0 -4.844220 1.899179 1.366633 24 8 0 -6.300352 0.162849 0.219303 25 6 0 -7.031689 -0.811228 -0.524071 26 1 0 -8.082166 -0.576041 -0.370251 27 1 0 -6.797253 -0.752087 -1.589955 28 1 0 -6.827543 -1.821746 -0.160545 29 1 0 -4.686288 -1.627321 -1.073491 30 1 0 -2.255802 -1.525418 -1.072820 31 1 0 -0.199217 1.136775 0.705216 32 1 0 0.014036 -0.653731 -1.588733 33 1 0 -0.019380 -1.676144 -0.157969 34 8 0 -0.547634 1.613281 -1.443720 35 1 0 -1.074062 2.356617 -1.123813 36 8 0 -0.442529 -0.699646 1.946796 37 1 0 -1.162129 -0.300308 2.450982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1978547 0.0971313 0.0948955 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1564.3812600493 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.06D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.27D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.010672 0.000541 0.000172 Ang= -1.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 24026700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 507. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2050 1903. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 321. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-13 for 1843 1828. Error on total polarization charges = 0.02524 SCF Done: E(RB3LYP) = -1012.37348502 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0039 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000867189 0.001446741 -0.000932570 2 6 -0.000132888 -0.000076867 -0.000305375 3 6 0.000462888 -0.000585316 0.000725590 4 6 0.000780816 0.000783362 -0.001237290 5 6 0.000379023 -0.000204592 -0.007660572 6 6 -0.000790843 -0.000115691 -0.000988508 7 6 -0.000334870 0.000152081 0.000948937 8 1 0.000026824 0.000139134 -0.000113109 9 1 0.000055528 0.000060114 0.000069411 10 7 -0.000847073 -0.001235937 -0.000839680 11 8 0.010152782 0.007421215 0.005413830 12 8 -0.009379650 -0.006179836 0.004495941 13 1 -0.000160287 0.000126434 0.000050789 14 1 0.000120535 0.000082071 -0.000066992 15 6 0.001584872 0.001438067 0.001178583 16 6 -0.000857417 0.000340244 0.000094253 17 6 0.000574272 0.000144442 -0.000026675 18 6 -0.000260267 0.000053341 -0.000178729 19 6 0.000512018 -0.000001694 0.000365708 20 6 0.000073090 -0.000016507 0.000159441 21 6 0.000227579 -0.000420486 -0.000085765 22 1 0.000077275 0.000184215 -0.000033598 23 1 -0.000010859 0.000004106 0.000023274 24 8 -0.000716649 0.000234742 -0.000431620 25 6 0.000294501 -0.000083250 -0.000026030 26 1 0.000127123 -0.000030472 -0.000010858 27 1 -0.000058519 -0.000045309 -0.000035985 28 1 -0.000054094 -0.000015574 -0.000003909 29 1 0.000021313 -0.000020204 0.000055034 30 1 0.000017819 -0.000018258 0.000022312 31 1 0.000253702 -0.001320220 -0.000010211 32 1 -0.000604289 0.000238049 0.000202875 33 1 -0.000223523 0.000055352 0.000200730 34 8 0.000107744 -0.001187935 0.000102104 35 1 -0.000298311 0.000520551 -0.000744737 36 8 -0.001354554 -0.001674533 -0.001198388 37 1 0.001101578 -0.000191579 0.000821788 ------------------------------------------------------------------- Cartesian Forces: Max 0.010152782 RMS 0.001962901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013620034 RMS 0.001547300 Search for a saddle point. Step number 15 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03325 -0.00200 0.00119 0.00215 0.00436 Eigenvalues --- 0.00504 0.00946 0.01294 0.01312 0.01442 Eigenvalues --- 0.01585 0.01632 0.01706 0.01836 0.01904 Eigenvalues --- 0.02093 0.02178 0.02249 0.02406 0.02482 Eigenvalues --- 0.02599 0.02612 0.02720 0.02791 0.02828 Eigenvalues --- 0.03132 0.03189 0.03497 0.03707 0.04082 Eigenvalues --- 0.04175 0.04371 0.04938 0.06042 0.07273 Eigenvalues --- 0.07792 0.08468 0.08752 0.08809 0.09046 Eigenvalues --- 0.10086 0.10775 0.10825 0.11072 0.11543 Eigenvalues --- 0.11802 0.11831 0.12042 0.12307 0.12709 Eigenvalues --- 0.13647 0.14733 0.15797 0.17689 0.18208 Eigenvalues --- 0.18540 0.18737 0.18998 0.19164 0.19567 Eigenvalues --- 0.19580 0.20168 0.21634 0.22163 0.22291 Eigenvalues --- 0.23974 0.27096 0.27462 0.29327 0.29697 Eigenvalues --- 0.30922 0.32061 0.32636 0.33109 0.33196 Eigenvalues --- 0.33243 0.33409 0.33777 0.34001 0.34522 Eigenvalues --- 0.34712 0.34914 0.34961 0.35287 0.35311 Eigenvalues --- 0.35556 0.36031 0.37979 0.38719 0.39240 Eigenvalues --- 0.39935 0.40750 0.41290 0.43399 0.44030 Eigenvalues --- 0.44980 0.46448 0.47220 0.48004 0.49471 Eigenvalues --- 0.49516 0.53201 0.91360 1.04477 2.05873 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D12 D16 1 -0.57198 0.51744 0.21381 -0.20353 -0.20081 D8 D49 D47 R37 D7 1 -0.20006 0.18381 -0.16800 0.16273 0.15539 RFO step: Lambda0=4.726791836D-06 Lambda=-2.70774256D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.19942487 RMS(Int)= 0.00734133 Iteration 2 RMS(Cart)= 0.02058727 RMS(Int)= 0.00014267 Iteration 3 RMS(Cart)= 0.00014186 RMS(Int)= 0.00012022 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84929 0.00050 0.00000 -0.00107 -0.00107 2.84822 R2 2.84668 0.00134 0.00000 0.00884 0.00884 2.85552 R3 2.06688 0.00047 0.00000 0.00224 0.00224 2.06912 R4 2.05851 -0.00026 0.00000 -0.00184 -0.00184 2.05667 R5 2.64467 0.00050 0.00000 0.00469 0.00470 2.64937 R6 2.64744 0.00039 0.00000 0.00332 0.00333 2.65077 R7 2.61954 -0.00064 0.00000 -0.00590 -0.00590 2.61364 R8 2.04696 0.00016 0.00000 0.00098 0.00098 2.04794 R9 2.62884 0.00083 0.00000 0.00923 0.00922 2.63806 R10 2.04136 -0.00003 0.00000 -0.00080 -0.00080 2.04056 R11 2.63129 0.00113 0.00000 0.01117 0.01116 2.64245 R12 2.72607 0.00907 0.00000 -0.01962 -0.01962 2.70645 R13 2.61689 -0.00004 0.00000 -0.00398 -0.00398 2.61291 R14 2.04174 -0.00003 0.00000 -0.00037 -0.00037 2.04137 R15 2.04589 -0.00002 0.00000 0.00229 0.00229 2.04818 R16 2.31110 0.01362 0.00000 0.06154 0.06154 2.37264 R17 2.31407 0.01203 0.00000 0.05093 0.05093 2.36499 R18 2.78052 0.00007 0.00000 0.00349 0.00349 2.78401 R19 2.01989 0.00112 0.00000 0.01410 0.01424 2.03413 R20 3.90355 -0.00001 0.00000 0.00397 0.00397 3.90751 R21 3.89797 0.00078 0.00000 -0.04000 -0.03969 3.85827 R22 2.63574 0.00031 0.00000 0.00186 0.00186 2.63760 R23 2.65257 0.00004 0.00000 -0.00022 -0.00022 2.65236 R24 2.63332 0.00010 0.00000 -0.00057 -0.00057 2.63275 R25 2.04611 -0.00000 0.00000 -0.00077 -0.00077 2.04534 R26 2.63561 -0.00002 0.00000 -0.00062 -0.00063 2.63499 R27 2.04283 -0.00004 0.00000 0.00014 0.00014 2.04297 R28 2.64315 0.00019 0.00000 -0.00074 -0.00074 2.64241 R29 2.58218 0.00048 0.00000 0.00536 0.00536 2.58754 R30 2.61515 -0.00003 0.00000 0.00116 0.00116 2.61631 R31 2.04750 -0.00001 0.00000 -0.00011 -0.00011 2.04739 R32 2.05016 -0.00018 0.00000 -0.00078 -0.00078 2.04938 R33 2.69661 0.00002 0.00000 0.00083 0.00083 2.69744 R34 2.05492 0.00001 0.00000 0.00031 0.00031 2.05523 R35 2.06540 0.00001 0.00000 -0.00034 -0.00034 2.06506 R36 2.06575 -0.00006 0.00000 0.00029 0.00029 2.06604 R37 4.21420 -0.00043 0.00000 -0.09191 -0.09227 4.12193 R38 1.82436 0.00000 0.00000 0.00066 0.00066 1.82502 R39 1.82385 -0.00040 0.00000 -0.00043 -0.00043 1.82342 A1 2.00521 0.00244 0.00000 0.01363 0.01336 2.01857 A2 1.88888 -0.00077 0.00000 0.02208 0.02182 1.91071 A3 1.90177 -0.00101 0.00000 -0.02123 -0.02118 1.88059 A4 1.88905 -0.00018 0.00000 0.00523 0.00482 1.89388 A5 1.90103 -0.00099 0.00000 -0.02071 -0.02073 1.88029 A6 1.87363 0.00043 0.00000 0.00089 0.00104 1.87467 A7 2.09579 -0.00157 0.00000 -0.01768 -0.01781 2.07798 A8 2.12013 0.00169 0.00000 0.01605 0.01592 2.13605 A9 2.06688 -0.00013 0.00000 0.00233 0.00227 2.06915 A10 2.11729 0.00046 0.00000 0.00246 0.00249 2.11978 A11 2.08725 -0.00021 0.00000 -0.00016 -0.00018 2.08707 A12 2.07860 -0.00024 0.00000 -0.00232 -0.00233 2.07626 A13 2.07457 -0.00007 0.00000 -0.00125 -0.00125 2.07332 A14 2.11241 0.00013 0.00000 0.00512 0.00512 2.11753 A15 2.09616 -0.00005 0.00000 -0.00388 -0.00388 2.09228 A16 2.11576 -0.00034 0.00000 -0.00372 -0.00374 2.11203 A17 2.08271 0.00008 0.00000 0.00232 0.00232 2.08503 A18 2.08471 0.00026 0.00000 0.00140 0.00141 2.08612 A19 2.07870 0.00015 0.00000 0.00383 0.00383 2.08253 A20 2.09308 -0.00018 0.00000 -0.00658 -0.00658 2.08650 A21 2.11131 0.00003 0.00000 0.00280 0.00279 2.11411 A22 2.11309 -0.00007 0.00000 -0.00361 -0.00358 2.10951 A23 2.06546 -0.00011 0.00000 -0.01833 -0.01835 2.04711 A24 2.10423 0.00018 0.00000 0.02197 0.02196 2.12619 A25 2.07132 -0.00110 0.00000 -0.00410 -0.00410 2.06722 A26 2.06967 -0.00098 0.00000 -0.00166 -0.00166 2.06801 A27 2.14219 0.00208 0.00000 0.00577 0.00577 2.14796 A28 2.13987 -0.00124 0.00000 -0.02950 -0.02962 2.11026 A29 2.08091 0.00117 0.00000 0.01598 0.01601 2.09692 A30 1.60158 0.00032 0.00000 0.00677 0.00646 1.60804 A31 1.57227 0.00135 0.00000 0.04293 0.04310 1.61537 A32 2.06235 0.00007 0.00000 0.01362 0.01366 2.07601 A33 1.64632 -0.00043 0.00000 -0.01965 -0.01956 1.62676 A34 1.65256 -0.00036 0.00000 0.00094 0.00176 1.65432 A35 1.47028 0.00016 0.00000 0.00613 0.00605 1.47633 A36 2.14313 -0.00029 0.00000 -0.00245 -0.00246 2.14066 A37 2.08954 0.00031 0.00000 0.00309 0.00307 2.09261 A38 2.05051 -0.00002 0.00000 -0.00068 -0.00068 2.04983 A39 2.12473 0.00001 0.00000 0.00011 0.00011 2.12484 A40 2.09508 -0.00003 0.00000 0.00073 0.00073 2.09581 A41 2.06338 0.00002 0.00000 -0.00084 -0.00084 2.06253 A42 2.09102 -0.00002 0.00000 0.00042 0.00042 2.09144 A43 2.08010 -0.00003 0.00000 0.00000 0.00000 2.08010 A44 2.11207 0.00005 0.00000 -0.00043 -0.00043 2.11164 A45 2.08191 -0.00002 0.00000 -0.00012 -0.00012 2.08178 A46 2.17504 0.00003 0.00000 -0.00286 -0.00286 2.17218 A47 2.02622 -0.00001 0.00000 0.00296 0.00296 2.02918 A48 2.09721 0.00010 0.00000 0.00039 0.00039 2.09760 A49 2.07649 -0.00003 0.00000 -0.00003 -0.00004 2.07645 A50 2.10948 -0.00007 0.00000 -0.00036 -0.00037 2.10911 A51 2.12098 -0.00005 0.00000 -0.00012 -0.00012 2.12086 A52 2.08440 -0.00007 0.00000 -0.00023 -0.00025 2.08415 A53 2.07781 0.00012 0.00000 0.00034 0.00033 2.07814 A54 2.06217 0.00027 0.00000 -0.00172 -0.00172 2.06045 A55 1.84811 0.00002 0.00000 0.00022 0.00022 1.84833 A56 1.94032 -0.00001 0.00000 0.00053 0.00053 1.94085 A57 1.94128 -0.00000 0.00000 0.00022 0.00022 1.94150 A58 1.91076 0.00002 0.00000 0.00004 0.00004 1.91081 A59 1.91060 -0.00007 0.00000 -0.00128 -0.00128 1.90932 A60 1.91163 0.00004 0.00000 0.00021 0.00021 1.91185 A61 1.76556 0.00078 0.00000 0.00782 0.00782 1.77338 A62 1.74092 0.00121 0.00000 0.03102 0.03094 1.77186 A63 1.60227 0.00075 0.00000 0.02940 0.02947 1.63174 A64 3.17385 0.00167 0.00000 0.04970 0.04956 3.22341 A65 2.93402 0.00007 0.00000 -0.00479 -0.00444 2.92958 D1 2.45891 -0.00088 0.00000 -0.14470 -0.14481 2.31410 D2 -0.71307 -0.00090 0.00000 -0.11734 -0.11747 -0.83054 D3 -1.71138 -0.00006 0.00000 -0.11258 -0.11238 -1.82376 D4 1.39983 -0.00009 0.00000 -0.08522 -0.08504 1.31479 D5 0.32075 -0.00052 0.00000 -0.11087 -0.11093 0.20983 D6 -2.85123 -0.00055 0.00000 -0.08351 -0.08359 -2.93481 D7 -3.09727 0.00025 0.00000 -0.18314 -0.18294 3.00298 D8 0.03277 0.00035 0.00000 -0.17154 -0.17141 -0.13864 D9 1.50560 0.00068 0.00000 -0.16112 -0.16107 1.34453 D10 -1.42842 0.00061 0.00000 -0.15633 -0.15663 -1.58505 D11 1.07311 -0.00024 0.00000 -0.22448 -0.22432 0.84879 D12 -2.08005 -0.00015 0.00000 -0.21288 -0.21279 -2.29283 D13 -0.60721 0.00019 0.00000 -0.20246 -0.20245 -0.80967 D14 2.74196 0.00012 0.00000 -0.19766 -0.19801 2.54394 D15 -0.95871 -0.00012 0.00000 -0.21725 -0.21706 -1.17577 D16 2.17132 -0.00002 0.00000 -0.20565 -0.20553 1.96579 D17 -2.63903 0.00031 0.00000 -0.19522 -0.19519 -2.83422 D18 0.71014 0.00024 0.00000 -0.19043 -0.19075 0.51938 D19 3.11669 0.00004 0.00000 0.02742 0.02718 -3.13931 D20 -0.03667 0.00005 0.00000 0.02558 0.02538 -0.01129 D21 0.00457 0.00003 0.00000 0.00063 0.00064 0.00521 D22 3.13439 0.00004 0.00000 -0.00121 -0.00116 3.13324 D23 -3.12501 0.00004 0.00000 -0.02258 -0.02282 3.13535 D24 -0.01405 -0.00003 0.00000 -0.02088 -0.02110 -0.03515 D25 -0.01332 -0.00001 0.00000 0.00401 0.00405 -0.00927 D26 3.09764 -0.00008 0.00000 0.00570 0.00577 3.10341 D27 0.00299 0.00006 0.00000 -0.00662 -0.00667 -0.00369 D28 3.13386 0.00002 0.00000 -0.00753 -0.00754 3.12633 D29 -3.12689 0.00005 0.00000 -0.00481 -0.00490 -3.13180 D30 0.00399 0.00001 0.00000 -0.00572 -0.00577 -0.00178 D31 -0.00212 -0.00018 0.00000 0.00824 0.00826 0.00614 D32 -3.13958 -0.00019 0.00000 0.00868 0.00871 -3.13087 D33 -3.13310 -0.00014 0.00000 0.00908 0.00906 -3.12404 D34 0.01263 -0.00015 0.00000 0.00953 0.00951 0.02213 D35 -0.00640 0.00020 0.00000 -0.00380 -0.00378 -0.01017 D36 -3.13374 0.00007 0.00000 -0.00780 -0.00781 -3.14155 D37 3.13106 0.00021 0.00000 -0.00424 -0.00422 3.12684 D38 0.00371 0.00008 0.00000 -0.00825 -0.00826 -0.00455 D39 0.08203 -0.00011 0.00000 -0.02238 -0.02238 0.05965 D40 -3.05900 -0.00026 0.00000 -0.02349 -0.02350 -3.08249 D41 -3.05551 -0.00012 0.00000 -0.02193 -0.02192 -3.07743 D42 0.08665 -0.00028 0.00000 -0.02304 -0.02304 0.06361 D43 0.01424 -0.00010 0.00000 -0.00246 -0.00250 0.01174 D44 -3.09604 -0.00002 0.00000 -0.00348 -0.00357 -3.09962 D45 3.14143 0.00002 0.00000 0.00151 0.00152 -3.14023 D46 0.03115 0.00010 0.00000 0.00049 0.00045 0.03160 D47 -0.02431 0.00045 0.00000 0.03653 0.03636 0.01206 D48 3.12223 0.00033 0.00000 0.04563 0.04546 -3.11549 D49 3.12873 0.00035 0.00000 0.02504 0.02495 -3.12951 D50 -0.00792 0.00023 0.00000 0.03413 0.03405 0.02613 D51 1.63164 0.00039 0.00000 0.02803 0.02830 1.65994 D52 -1.50501 0.00028 0.00000 0.03712 0.03740 -1.46761 D53 -1.64930 -0.00079 0.00000 -0.01183 -0.01185 -1.66116 D54 1.49724 -0.00090 0.00000 -0.00273 -0.00275 1.49448 D55 -3.11371 -0.00131 0.00000 -0.06102 -0.06110 3.10838 D56 1.02469 -0.00006 0.00000 -0.03040 -0.03037 0.99433 D57 -1.03326 -0.00017 0.00000 -0.04575 -0.04571 -1.07897 D58 -2.88123 0.00055 0.00000 0.02631 0.02605 -2.85518 D59 -0.73907 -0.00058 0.00000 0.00095 0.00120 -0.73787 D60 -3.14152 0.00006 0.00000 0.00977 0.00975 -3.13177 D61 0.00054 -0.00003 0.00000 0.01389 0.01388 0.01442 D62 -0.00477 0.00017 0.00000 0.00087 0.00087 -0.00390 D63 3.13729 0.00009 0.00000 0.00499 0.00500 -3.14090 D64 3.14084 -0.00006 0.00000 -0.00889 -0.00890 3.13194 D65 0.00026 0.00003 0.00000 -0.00056 -0.00058 -0.00032 D66 0.00393 -0.00016 0.00000 -0.00026 -0.00026 0.00368 D67 -3.13665 -0.00007 0.00000 0.00806 0.00806 -3.12858 D68 0.00261 -0.00007 0.00000 0.00079 0.00078 0.00339 D69 -3.13925 -0.00007 0.00000 0.00029 0.00029 -3.13896 D70 -3.13944 0.00001 0.00000 -0.00326 -0.00326 3.14048 D71 0.00189 0.00001 0.00000 -0.00375 -0.00376 -0.00187 D72 0.00055 -0.00004 0.00000 -0.00304 -0.00304 -0.00249 D73 -3.13440 -0.00008 0.00000 0.00058 0.00058 -3.13383 D74 -3.14078 -0.00004 0.00000 -0.00254 -0.00254 3.13987 D75 0.00746 -0.00008 0.00000 0.00108 0.00108 0.00854 D76 -0.00136 0.00004 0.00000 0.00365 0.00365 0.00229 D77 3.13979 0.00001 0.00000 -0.00271 -0.00271 3.13708 D78 3.13415 0.00009 0.00000 0.00031 0.00031 3.13446 D79 -0.00789 0.00005 0.00000 -0.00605 -0.00606 -0.01395 D80 -0.06625 0.00030 0.00000 -0.06058 -0.06058 -0.12683 D81 3.08179 0.00026 0.00000 -0.05705 -0.05705 3.02474 D82 -0.00094 0.00006 0.00000 -0.00201 -0.00201 -0.00296 D83 3.13964 -0.00003 0.00000 -0.01030 -0.01031 3.12933 D84 3.14110 0.00009 0.00000 0.00447 0.00447 -3.13761 D85 -0.00150 0.00000 0.00000 -0.00382 -0.00382 -0.00532 D86 -3.09190 -0.00017 0.00000 0.04388 0.04388 -3.04802 D87 -1.01812 -0.00014 0.00000 0.04435 0.04435 -0.97377 D88 1.11719 -0.00010 0.00000 0.04516 0.04516 1.16235 D89 1.87240 0.00102 0.00000 0.00322 0.00325 1.87565 Item Value Threshold Converged? Maximum Force 0.013620 0.000450 NO RMS Force 0.001547 0.000300 NO Maximum Displacement 0.692288 0.001800 NO RMS Displacement 0.206464 0.001200 NO Predicted change in Energy=-1.944887D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.337502 -0.110817 0.020674 2 6 0 0.165802 -0.024437 1.515583 3 6 0 1.213477 0.489235 2.292808 4 6 0 1.110138 0.588341 3.668455 5 6 0 -0.069437 0.168839 4.286067 6 6 0 -1.129734 -0.350339 3.536710 7 6 0 -1.008793 -0.436833 2.162034 8 1 0 -1.819093 -0.796591 1.538559 9 1 0 -2.031836 -0.667854 4.039039 10 7 0 -0.196996 0.277343 5.708432 11 8 0 0.738698 0.810624 6.353793 12 8 0 -1.235771 -0.163086 6.249933 13 1 0 1.923644 0.971319 4.266403 14 1 0 2.131434 0.805533 1.811388 15 6 0 -0.053870 -1.428091 -0.607788 16 6 0 -0.098821 -1.584250 -2.072031 17 6 0 0.225046 -0.548735 -2.950073 18 6 0 0.164929 -0.713826 -4.332142 19 6 0 -0.231253 -1.938733 -4.867795 20 6 0 -0.560702 -2.988163 -4.004419 21 6 0 -0.495572 -2.808028 -2.633243 22 1 0 -0.766126 -3.630579 -1.980308 23 1 0 -0.871966 -3.936470 -4.425909 24 8 0 -0.315239 -2.207476 -6.207799 25 6 0 -0.129985 -1.127070 -7.122097 26 1 0 -0.331671 -1.534799 -8.109977 27 1 0 -0.826496 -0.310732 -6.915605 28 1 0 0.895730 -0.750230 -7.087324 29 1 0 0.427295 0.115610 -4.973984 30 1 0 0.536995 0.412832 -2.563354 31 1 0 -0.305083 -2.270144 0.013909 32 1 0 -0.237300 0.687844 -0.459551 33 1 0 1.388080 0.064159 -0.203298 34 8 0 -2.068314 -0.980139 -0.477348 35 1 0 -2.467246 -1.757218 -0.889280 36 8 0 1.832184 -2.185488 -0.413532 37 1 0 1.801118 -2.937259 -1.017630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507214 0.000000 3 C 2.507985 1.401984 0.000000 4 C 3.793691 2.429429 1.383078 0.000000 5 C 4.293878 2.787163 2.391987 1.396002 0.000000 6 C 3.817416 2.422722 2.782591 2.432180 1.398325 7 C 2.550337 1.402727 2.411055 2.794665 2.400155 8 H 2.724916 2.129920 3.379160 3.877484 3.397374 9 H 4.698011 3.407555 3.862671 3.404021 2.147577 10 N 5.725989 4.219323 3.701462 2.442709 1.432190 11 O 6.412364 4.943058 4.101256 2.720003 2.310944 12 O 6.425075 4.939404 4.699274 3.568187 2.308090 13 H 4.659730 3.412998 2.152166 1.079818 2.148658 14 H 2.695282 2.154080 1.083724 2.130474 3.372425 15 C 1.511075 2.554839 3.700779 4.869000 5.147839 16 C 2.596305 3.920971 5.007324 6.255791 6.595423 17 C 3.004956 4.496719 5.435272 6.773570 7.277593 18 C 4.397774 5.888221 6.814454 8.160798 8.666462 19 C 5.249942 6.676054 7.697826 9.002944 9.394745 20 C 5.028645 6.307289 7.409122 8.628794 8.884828 21 C 3.874562 5.039697 6.169179 7.336554 7.544546 22 H 4.196504 5.108228 6.257093 7.295764 7.361277 23 H 5.989202 7.189039 8.311263 9.482688 9.664168 24 O 6.604235 8.040378 9.048179 10.362851 10.762365 25 C 7.229834 8.712795 9.646646 10.996207 11.481692 26 H 8.281486 9.756028 10.709909 12.054792 12.515313 27 H 7.036109 8.494207 9.465533 10.797278 11.237464 28 H 7.158499 8.664270 9.467001 10.840873 11.451212 29 H 5.000595 6.496343 7.318740 8.682252 9.273518 30 H 2.644089 4.119067 4.903650 6.260570 6.880543 31 H 2.252921 2.742254 3.887619 4.850721 4.924987 32 H 1.094930 2.137987 3.117640 4.343492 4.776864 33 H 1.088345 2.111010 2.538055 3.916949 4.721198 34 O 2.606089 3.142676 4.539050 5.454389 5.292049 35 H 3.377169 3.964699 5.359101 6.250782 6.020250 36 O 2.593621 3.341923 3.855026 4.987795 5.589745 37 H 3.347988 4.192368 4.800540 5.904803 6.424642 6 7 8 9 10 6 C 0.000000 7 C 1.382694 0.000000 8 H 2.160316 1.083851 0.000000 9 H 1.080249 2.150148 2.512814 0.000000 10 N 2.445478 3.707560 4.601345 2.654601 0.000000 11 O 3.574189 4.709641 5.684357 3.901261 1.255549 12 O 2.721744 4.103338 4.789430 2.403448 1.251501 13 H 3.406222 3.874332 4.957290 4.287704 2.656721 14 H 3.866264 3.395210 4.271757 4.946324 4.570288 15 C 4.415416 3.092957 2.849844 5.107182 6.543976 16 C 5.834664 4.480170 4.076286 6.474682 8.000674 17 C 6.629717 5.260088 4.938397 7.345434 8.708057 18 C 7.982926 6.605200 6.197446 8.654743 10.095868 19 C 8.600347 7.230406 6.698291 9.175453 10.805959 20 C 8.009403 6.688439 6.091892 8.499723 10.253550 21 C 6.671635 5.374071 4.816795 7.173548 8.899000 22 H 6.428816 5.236210 4.639251 6.827320 8.643638 23 H 8.736709 7.461043 6.806671 9.147923 10.996212 24 O 9.953281 8.583140 8.016123 10.503086 12.173121 25 C 10.733731 9.351140 8.830021 11.331323 12.907337 26 H 11.733933 10.352692 9.790385 12.297998 13.937376 27 H 10.456788 9.080345 8.526090 11.026541 12.653396 28 H 10.822778 9.448600 9.043134 11.505363 12.883374 29 H 8.664489 7.300021 6.949216 9.375273 10.701866 30 H 6.369553 5.043876 4.882576 7.166476 8.305393 31 H 4.095831 2.910443 2.605407 4.663763 6.239308 32 H 4.224259 2.955132 2.949248 5.029472 6.181760 33 H 4.527567 3.404525 3.749789 5.498099 6.124253 34 O 4.170161 2.895531 2.039530 4.527317 6.583841 35 H 4.832974 3.630568 2.690225 5.066027 7.267963 36 O 5.267366 4.214556 4.367095 6.087631 6.903735 37 H 6.002005 4.925240 4.921635 6.738816 7.717904 11 12 13 14 15 11 O 0.000000 12 O 2.203957 0.000000 13 H 2.405643 3.899125 0.000000 14 H 4.751125 5.654820 2.469365 0.000000 15 C 7.355516 7.072868 5.781476 3.951840 0.000000 16 C 8.799510 8.518654 7.127205 5.076027 1.473233 17 C 9.416668 9.323242 7.567915 5.304703 2.517412 18 C 10.809365 10.688573 8.936878 6.627108 3.798535 19 C 11.594128 11.303356 9.825761 7.597682 4.294169 20 C 11.109086 10.657792 9.500315 7.447371 3.771977 21 C 9.766518 9.298087 8.230504 6.301883 2.490340 22 H 9.562741 8.943206 8.211804 6.515512 2.691110 23 H 11.888276 11.328918 10.366201 8.391119 4.641045 24 O 12.961994 12.657883 11.172567 8.909085 5.660024 25 C 13.642173 13.452257 11.760892 9.415738 6.521705 26 H 14.691744 14.453582 12.827388 10.487017 7.508090 27 H 13.408363 13.172726 11.586382 9.282015 6.452442 28 H 13.532352 13.519263 11.529417 9.117809 6.583739 29 H 11.353350 11.349881 9.399791 7.030033 4.655986 30 H 8.928294 9.008242 6.991444 4.672774 2.749974 31 H 7.125640 6.647847 5.792928 4.315940 1.076414 32 H 6.883989 6.836535 5.204294 3.283582 2.129038 33 H 6.631316 6.969967 4.592167 2.271821 2.114152 34 O 7.599384 6.827665 6.499777 5.105372 2.067768 35 H 8.326704 7.417962 7.301090 5.916854 2.451928 36 O 7.481249 7.609483 5.645847 3.739790 2.041711 37 H 8.337460 8.350821 6.573660 4.703290 2.426219 16 17 18 19 20 16 C 0.000000 17 C 1.395758 0.000000 18 C 2.436248 1.393192 0.000000 19 C 2.821257 2.412045 1.394375 0.000000 20 C 2.432782 2.771255 2.409679 1.398305 0.000000 21 C 1.403567 2.392505 2.776365 2.412211 1.384491 22 H 2.154337 3.379442 3.860756 3.389103 2.133524 23 H 3.416347 3.854644 3.386647 2.143999 1.083432 24 O 4.188057 3.695417 2.445330 1.369265 2.350448 25 C 5.070814 4.226855 2.835770 2.398110 3.656378 26 H 6.042637 5.282695 3.897774 3.268790 4.361230 27 H 5.060787 4.109480 2.796370 2.682951 3.964125 28 H 5.180529 4.196100 2.850688 2.758430 4.078461 29 H 3.404065 2.139737 1.081093 2.159928 3.398471 30 H 2.152673 1.082347 2.129883 3.380904 3.853359 31 H 2.205480 3.468354 4.640172 4.893498 4.089970 32 H 2.789567 2.818793 4.138047 5.131429 5.117002 33 H 2.901774 3.045170 4.375925 5.328353 5.250042 34 O 2.605162 3.399998 4.462930 4.854866 4.329583 35 H 2.652971 3.599408 4.457613 4.567405 3.854118 36 O 2.615509 3.419926 4.505668 4.915193 4.389153 37 H 2.559719 3.453026 4.313556 4.466695 3.808110 21 22 23 24 25 21 C 0.000000 22 H 1.084488 0.000000 23 H 2.151443 2.466928 0.000000 24 O 3.629137 4.483325 2.544503 0.000000 25 C 4.807192 5.754149 3.963925 1.427424 0.000000 26 H 5.625175 6.492603 4.430836 2.017684 1.087579 27 H 4.968363 5.948293 4.398481 2.088065 1.092783 28 H 5.099911 6.094242 4.512207 2.088918 1.093302 29 H 3.857255 4.941689 4.290434 2.733201 2.543463 30 H 3.383049 4.288034 4.936670 4.568839 4.857808 31 H 2.707954 2.457691 4.775979 6.222031 7.229098 32 H 4.124653 4.608811 6.125282 6.436716 6.906154 33 H 4.207402 4.631355 6.240455 6.641961 7.182850 34 O 3.234591 3.313520 5.075655 6.117001 6.923251 35 H 2.834273 2.755654 4.449921 5.755041 6.686395 36 O 3.276144 3.360697 5.145632 6.179437 7.069315 37 H 2.810995 2.828106 4.445241 5.652380 6.653606 26 27 28 29 30 26 H 0.000000 27 H 1.780370 0.000000 28 H 1.779854 1.785695 0.000000 29 H 3.624132 2.350245 2.331376 0.000000 30 H 5.942464 4.617872 4.684838 2.431360 0.000000 31 H 8.157142 7.220065 7.360679 5.577390 3.814412 32 H 7.967313 6.559340 6.875986 4.598831 2.258573 33 H 8.248017 7.078132 6.949493 4.866745 2.532940 34 O 7.847332 6.591007 7.247772 5.258182 3.616549 35 H 7.533168 6.411004 7.123158 5.345153 4.066584 36 O 8.021280 7.270505 6.890313 5.297782 3.612550 37 H 7.537710 6.970589 6.514907 5.182677 3.900049 31 32 33 34 35 31 H 0.000000 32 H 2.996407 0.000000 33 H 2.891876 1.759690 0.000000 34 O 2.239292 2.476913 3.621094 0.000000 35 H 2.398707 3.337014 4.318741 0.965757 0.000000 36 O 2.181234 3.541316 2.302680 4.082992 4.346820 37 H 2.438277 4.196185 3.137235 4.369752 4.430339 36 37 36 O 0.000000 37 H 0.964914 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.229275 -0.698279 -0.422457 2 6 0 1.710124 -0.435771 -0.323125 3 6 0 2.583998 -1.519141 -0.155158 4 6 0 3.951132 -1.334909 -0.055614 5 6 0 4.461941 -0.037830 -0.129660 6 6 0 3.614177 1.061999 -0.293927 7 6 0 2.250657 0.856566 -0.396166 8 1 0 1.560249 1.675336 -0.562553 9 1 0 4.034889 2.055467 -0.348342 10 7 0 5.876475 0.168314 -0.041545 11 8 0 6.623759 -0.837700 0.035300 12 8 0 6.310008 1.342320 -0.045329 13 1 0 4.621112 -2.169532 0.087697 14 1 0 2.183710 -2.524042 -0.088817 15 6 0 -0.649940 0.179761 0.437413 16 6 0 -2.116692 0.143955 0.304100 17 6 0 -2.770591 -0.697507 -0.597287 18 6 0 -4.158690 -0.707638 -0.715870 19 6 0 -4.928802 0.142308 0.077100 20 6 0 -4.292075 0.993529 0.985539 21 6 0 -2.911645 0.991348 1.091485 22 1 0 -2.436022 1.667106 1.793800 23 1 0 -4.894994 1.654900 1.596197 24 8 0 -6.296286 0.204250 0.044909 25 6 0 -6.978343 -0.538083 -0.965674 26 1 0 -8.029143 -0.273980 -0.871359 27 1 0 -6.622612 -0.267385 -1.962847 28 1 0 -6.859520 -1.614373 -0.814716 29 1 0 -4.622169 -1.378129 -1.426075 30 1 0 -2.199148 -1.368929 -1.225077 31 1 0 -0.208578 0.844032 1.160331 32 1 0 -0.090483 -0.596085 -1.464658 33 1 0 0.054985 -1.731481 -0.128162 34 8 0 -0.454872 1.778066 -0.859904 35 1 0 -1.015664 2.441017 -0.437180 36 8 0 -0.588841 -1.132832 2.000088 37 1 0 -1.329245 -0.826805 2.537867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1702407 0.0971999 0.0950975 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1562.6911176159 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.09D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.28D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.997506 -0.070566 0.001760 0.000110 Ang= -8.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23503203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2269. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2273 448. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1364. Iteration 1 A^-1*A deviation from orthogonality is 7.11D-15 for 1830 1816. Error on total polarization charges = 0.02529 SCF Done: E(RB3LYP) = -1012.37093849 A.U. after 18 cycles NFock= 18 Conv=0.13D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000269050 -0.001135598 -0.000108641 2 6 0.002326425 -0.000638700 0.001914750 3 6 0.000326366 -0.000900820 -0.000384136 4 6 -0.001979603 0.000109372 0.001848004 5 6 0.000575875 -0.001268849 -0.010012702 6 6 0.001758656 0.001437211 0.002175716 7 6 0.000489013 0.001984821 -0.000068230 8 1 0.000321636 -0.001626396 0.000368637 9 1 -0.000281845 0.000213737 -0.000173345 10 7 0.000285907 0.002473636 0.025755775 11 8 -0.020632815 -0.011355558 -0.010349376 12 8 0.019862880 0.009055939 -0.006828491 13 1 0.000016305 0.000513816 -0.000176439 14 1 -0.000193346 -0.000234043 0.000008750 15 6 0.000802696 -0.003223230 0.002604593 16 6 -0.001379142 -0.000605252 -0.000538020 17 6 0.000962914 -0.000862412 0.000592285 18 6 -0.000397870 -0.000076878 -0.000402620 19 6 0.000948807 0.000186442 -0.001037433 20 6 -0.000124878 -0.000149058 0.000173563 21 6 0.000632344 -0.000096512 -0.000634644 22 1 0.000266710 -0.000143265 0.000078436 23 1 0.000008466 -0.000095653 0.000015861 24 8 -0.001333558 0.000458693 0.001079379 25 6 0.000779779 -0.000430646 -0.000088765 26 1 0.000179001 -0.000058747 0.000028231 27 1 -0.000153514 -0.000078863 0.000047218 28 1 -0.000140952 0.000048438 0.000013006 29 1 0.000054857 -0.000007544 0.000111684 30 1 -0.000026883 0.000062720 -0.000205031 31 1 -0.000802994 0.004522747 -0.002946509 32 1 -0.001191513 -0.001006128 0.001930518 33 1 -0.000027849 0.001072658 -0.001772075 34 8 -0.003243280 0.000248212 -0.002163835 35 1 0.000758987 0.000943688 -0.000801234 36 8 0.000614549 0.000922882 -0.000430643 37 1 0.000206919 -0.000260860 0.000375761 ------------------------------------------------------------------- Cartesian Forces: Max 0.025755775 RMS 0.004331505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025519987 RMS 0.002769785 Search for a saddle point. Step number 16 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03327 0.00061 0.00129 0.00337 0.00451 Eigenvalues --- 0.00574 0.00951 0.01296 0.01312 0.01443 Eigenvalues --- 0.01591 0.01634 0.01711 0.01849 0.01904 Eigenvalues --- 0.02093 0.02178 0.02251 0.02406 0.02490 Eigenvalues --- 0.02599 0.02612 0.02720 0.02792 0.02830 Eigenvalues --- 0.03133 0.03190 0.03493 0.03713 0.04080 Eigenvalues --- 0.04181 0.04439 0.04941 0.06044 0.07271 Eigenvalues --- 0.07794 0.08468 0.08751 0.08808 0.09046 Eigenvalues --- 0.10132 0.10775 0.10825 0.11075 0.11544 Eigenvalues --- 0.11807 0.11835 0.12042 0.12308 0.12709 Eigenvalues --- 0.13647 0.14734 0.15821 0.17690 0.18209 Eigenvalues --- 0.18544 0.18738 0.18999 0.19167 0.19568 Eigenvalues --- 0.19582 0.20173 0.21636 0.22168 0.22290 Eigenvalues --- 0.23974 0.27096 0.27465 0.29327 0.29698 Eigenvalues --- 0.30935 0.32077 0.32635 0.33127 0.33196 Eigenvalues --- 0.33247 0.33425 0.33778 0.34001 0.34522 Eigenvalues --- 0.34712 0.34915 0.34961 0.35287 0.35311 Eigenvalues --- 0.35557 0.36032 0.38017 0.38719 0.39242 Eigenvalues --- 0.39942 0.41274 0.41355 0.43399 0.44030 Eigenvalues --- 0.45058 0.46448 0.47617 0.48005 0.49471 Eigenvalues --- 0.49516 0.54184 0.91360 1.04476 2.05891 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D12 D16 1 -0.57259 0.51891 0.21303 -0.19994 -0.19746 D8 D49 D47 R37 D7 1 -0.19723 0.18290 -0.16760 0.16249 0.15745 RFO step: Lambda0=2.509183692D-06 Lambda=-4.82015284D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10398955 RMS(Int)= 0.00177085 Iteration 2 RMS(Cart)= 0.00423846 RMS(Int)= 0.00005024 Iteration 3 RMS(Cart)= 0.00000601 RMS(Int)= 0.00005015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84822 0.00371 0.00000 0.00705 0.00705 2.85527 R2 2.85552 0.00094 0.00000 -0.00516 -0.00516 2.85035 R3 2.06912 -0.00095 0.00000 -0.00198 -0.00198 2.06714 R4 2.05667 0.00051 0.00000 0.00141 0.00141 2.05808 R5 2.64937 0.00014 0.00000 -0.00191 -0.00189 2.64747 R6 2.65077 -0.00002 0.00000 -0.00308 -0.00306 2.64771 R7 2.61364 0.00104 0.00000 0.00424 0.00423 2.61787 R8 2.04794 -0.00024 0.00000 -0.00044 -0.00044 2.04750 R9 2.63806 -0.00183 0.00000 -0.00733 -0.00735 2.63071 R10 2.04056 0.00010 0.00000 0.00052 0.00052 2.04108 R11 2.64245 -0.00212 0.00000 -0.00928 -0.00929 2.63316 R12 2.70645 0.00858 0.00000 0.01312 0.01312 2.71956 R13 2.61291 0.00130 0.00000 0.00476 0.00476 2.61767 R14 2.04137 0.00009 0.00000 0.00035 0.00035 2.04173 R15 2.04818 0.00009 0.00000 0.00006 0.00006 2.04824 R16 2.37264 -0.02552 0.00000 -0.04801 -0.04801 2.32464 R17 2.36499 -0.02263 0.00000 -0.04005 -0.04005 2.32495 R18 2.78401 0.00095 0.00000 -0.00012 -0.00012 2.78388 R19 2.03413 -0.00519 0.00000 -0.01147 -0.01142 2.02271 R20 3.90751 0.00248 0.00000 0.01794 0.01794 3.92546 R21 3.85827 0.00016 0.00000 0.02372 0.02376 3.88204 R22 2.63760 -0.00029 0.00000 -0.00137 -0.00136 2.63624 R23 2.65236 0.00013 0.00000 0.00078 0.00079 2.65314 R24 2.63275 0.00061 0.00000 0.00192 0.00192 2.63467 R25 2.04534 -0.00003 0.00000 0.00050 0.00050 2.04584 R26 2.63499 0.00002 0.00000 -0.00063 -0.00064 2.63435 R27 2.04297 -0.00006 0.00000 0.00004 0.00004 2.04301 R28 2.64241 -0.00016 0.00000 0.00100 0.00100 2.64341 R29 2.58754 -0.00100 0.00000 -0.00291 -0.00291 2.58463 R30 2.61631 -0.00052 0.00000 -0.00182 -0.00182 2.61448 R31 2.04739 0.00008 0.00000 0.00013 0.00013 2.04752 R32 2.04938 0.00009 0.00000 0.00021 0.00021 2.04960 R33 2.69744 -0.00031 0.00000 -0.00033 -0.00033 2.69711 R34 2.05523 -0.00004 0.00000 -0.00010 -0.00010 2.05512 R35 2.06506 0.00005 0.00000 0.00011 0.00011 2.06517 R36 2.06604 -0.00012 0.00000 -0.00014 -0.00014 2.06590 R37 4.12193 0.00040 0.00000 0.03934 0.03928 4.16121 R38 1.82502 -0.00072 0.00000 -0.00163 -0.00163 1.82339 R39 1.82342 -0.00005 0.00000 -0.00028 -0.00028 1.82315 A1 2.01857 0.00487 0.00000 0.00905 0.00905 2.02763 A2 1.91071 -0.00090 0.00000 -0.00701 -0.00700 1.90370 A3 1.88059 -0.00224 0.00000 -0.00354 -0.00358 1.87701 A4 1.89388 -0.00162 0.00000 -0.00245 -0.00243 1.89144 A5 1.88029 -0.00107 0.00000 0.00271 0.00270 1.88300 A6 1.87467 0.00075 0.00000 0.00099 0.00098 1.87565 A7 2.07798 -0.00129 0.00000 0.00268 0.00263 2.08061 A8 2.13605 0.00296 0.00000 0.00075 0.00070 2.13675 A9 2.06915 -0.00167 0.00000 -0.00347 -0.00349 2.06565 A10 2.11978 0.00071 0.00000 0.00036 0.00035 2.12012 A11 2.08707 -0.00048 0.00000 -0.00083 -0.00084 2.08623 A12 2.07626 -0.00023 0.00000 0.00057 0.00056 2.07682 A13 2.07332 0.00023 0.00000 0.00026 0.00022 2.07354 A14 2.11753 -0.00034 0.00000 -0.00398 -0.00396 2.11357 A15 2.09228 0.00012 0.00000 0.00371 0.00373 2.09601 A16 2.11203 -0.00020 0.00000 0.00186 0.00181 2.11383 A17 2.08503 -0.00009 0.00000 -0.00145 -0.00142 2.08361 A18 2.08612 0.00029 0.00000 -0.00040 -0.00037 2.08574 A19 2.08253 0.00057 0.00000 -0.00081 -0.00084 2.08170 A20 2.08650 -0.00007 0.00000 0.00422 0.00423 2.09073 A21 2.11411 -0.00050 0.00000 -0.00337 -0.00336 2.11075 A22 2.10951 0.00036 0.00000 0.00192 0.00191 2.11142 A23 2.04711 0.00020 0.00000 0.00925 0.00924 2.05635 A24 2.12619 -0.00054 0.00000 -0.01093 -0.01095 2.11524 A25 2.06722 0.00251 0.00000 0.00337 0.00337 2.07059 A26 2.06801 0.00269 0.00000 0.00178 0.00178 2.06979 A27 2.14796 -0.00519 0.00000 -0.00514 -0.00514 2.14281 A28 2.11026 0.00254 0.00000 0.02052 0.02048 2.13073 A29 2.09692 -0.00104 0.00000 -0.00485 -0.00483 2.09208 A30 1.60804 0.00205 0.00000 0.00575 0.00575 1.61379 A31 1.61537 -0.00191 0.00000 -0.01793 -0.01783 1.59754 A32 2.07601 -0.00150 0.00000 -0.01567 -0.01571 2.06030 A33 1.62676 -0.00223 0.00000 -0.00594 -0.00594 1.62082 A34 1.65432 -0.00009 0.00000 -0.00661 -0.00635 1.64798 A35 1.47633 0.00055 0.00000 0.00920 0.00921 1.48554 A36 2.14066 0.00140 0.00000 0.00414 0.00409 2.14476 A37 2.09261 -0.00112 0.00000 -0.00403 -0.00408 2.08853 A38 2.04983 -0.00028 0.00000 0.00009 0.00006 2.04989 A39 2.12484 -0.00006 0.00000 -0.00041 -0.00040 2.12444 A40 2.09581 0.00025 0.00000 0.00077 0.00077 2.09657 A41 2.06253 -0.00019 0.00000 -0.00035 -0.00035 2.06218 A42 2.09144 0.00001 0.00000 -0.00005 -0.00006 2.09139 A43 2.08010 -0.00010 0.00000 -0.00022 -0.00022 2.07988 A44 2.11164 0.00009 0.00000 0.00027 0.00027 2.11191 A45 2.08178 -0.00007 0.00000 0.00006 0.00006 2.08184 A46 2.17218 0.00089 0.00000 0.00197 0.00197 2.17415 A47 2.02918 -0.00082 0.00000 -0.00205 -0.00205 2.02713 A48 2.09760 -0.00006 0.00000 -0.00031 -0.00031 2.09729 A49 2.07645 0.00008 0.00000 0.00010 0.00010 2.07656 A50 2.10911 -0.00002 0.00000 0.00023 0.00023 2.10933 A51 2.12086 0.00045 0.00000 0.00064 0.00065 2.12151 A52 2.08415 -0.00026 0.00000 -0.00103 -0.00103 2.08312 A53 2.07814 -0.00019 0.00000 0.00041 0.00041 2.07855 A54 2.06045 0.00062 0.00000 0.00094 0.00094 2.06139 A55 1.84833 -0.00004 0.00000 0.00006 0.00006 1.84839 A56 1.94085 -0.00022 0.00000 -0.00099 -0.00099 1.93986 A57 1.94150 0.00014 0.00000 0.00034 0.00034 1.94184 A58 1.91081 0.00010 0.00000 0.00057 0.00057 1.91138 A59 1.90932 -0.00004 0.00000 0.00000 0.00000 1.90932 A60 1.91185 0.00006 0.00000 0.00005 0.00005 1.91190 A61 1.77338 -0.00083 0.00000 -0.01249 -0.01249 1.76090 A62 1.77186 0.00015 0.00000 0.00743 0.00708 1.77894 A63 1.63174 0.00031 0.00000 -0.02015 -0.01979 1.61194 A64 3.22341 0.00014 0.00000 -0.01218 -0.01208 3.21133 A65 2.92958 0.00210 0.00000 0.01782 0.01786 2.94743 D1 2.31410 0.00016 0.00000 0.06434 0.06435 2.37844 D2 -0.83054 -0.00011 0.00000 0.04734 0.04733 -0.78321 D3 -1.82376 0.00086 0.00000 0.06209 0.06209 -1.76167 D4 1.31479 0.00059 0.00000 0.04509 0.04507 1.35986 D5 0.20983 0.00002 0.00000 0.05756 0.05758 0.26741 D6 -2.93481 -0.00025 0.00000 0.04056 0.04057 -2.89425 D7 3.00298 0.00217 0.00000 0.08541 0.08548 3.08846 D8 -0.13864 0.00147 0.00000 0.07299 0.07301 -0.06564 D9 1.34453 0.00331 0.00000 0.08703 0.08699 1.43152 D10 -1.58505 0.00121 0.00000 0.06920 0.06913 -1.51592 D11 0.84879 0.00115 0.00000 0.09012 0.09020 0.93899 D12 -2.29283 0.00045 0.00000 0.07770 0.07772 -2.21511 D13 -0.80967 0.00229 0.00000 0.09174 0.09171 -0.71796 D14 2.54394 0.00018 0.00000 0.07392 0.07385 2.61780 D15 -1.17577 0.00168 0.00000 0.08880 0.08888 -1.08689 D16 1.96579 0.00098 0.00000 0.07638 0.07641 2.04220 D17 -2.83422 0.00282 0.00000 0.09042 0.09039 -2.74383 D18 0.51938 0.00071 0.00000 0.07259 0.07254 0.59192 D19 -3.13931 -0.00050 0.00000 -0.01941 -0.01939 3.12448 D20 -0.01129 -0.00021 0.00000 -0.01075 -0.01074 -0.02203 D21 0.00521 -0.00025 0.00000 -0.00308 -0.00308 0.00213 D22 3.13324 0.00004 0.00000 0.00558 0.00557 3.13881 D23 3.13535 0.00039 0.00000 0.01692 0.01689 -3.13094 D24 -0.03515 0.00099 0.00000 0.02609 0.02612 -0.00903 D25 -0.00927 0.00012 0.00000 0.00002 0.00002 -0.00925 D26 3.10341 0.00072 0.00000 0.00919 0.00925 3.11266 D27 -0.00369 0.00035 0.00000 0.01321 0.01319 0.00951 D28 3.12633 0.00029 0.00000 0.01271 0.01270 3.13902 D29 -3.13180 0.00007 0.00000 0.00460 0.00460 -3.12720 D30 -0.00178 -0.00000 0.00000 0.00411 0.00410 0.00232 D31 0.00614 -0.00033 0.00000 -0.02058 -0.02059 -0.01445 D32 -3.13087 -0.00040 0.00000 -0.02499 -0.02499 3.12733 D33 -3.12404 -0.00026 0.00000 -0.02004 -0.02005 3.13909 D34 0.02213 -0.00033 0.00000 -0.02444 -0.02444 -0.00231 D35 -0.01017 0.00020 0.00000 0.01773 0.01774 0.00757 D36 -3.14155 0.00002 0.00000 0.01234 0.01235 -3.12921 D37 3.12684 0.00027 0.00000 0.02213 0.02214 -3.13421 D38 -0.00455 0.00009 0.00000 0.01674 0.01675 0.01220 D39 0.05965 -0.00002 0.00000 -0.00208 -0.00209 0.05756 D40 -3.08249 -0.00016 0.00000 -0.00235 -0.00236 -3.08485 D41 -3.07743 -0.00009 0.00000 -0.00643 -0.00642 -3.08385 D42 0.06361 -0.00022 0.00000 -0.00670 -0.00669 0.05692 D43 0.01174 -0.00009 0.00000 -0.00723 -0.00723 0.00451 D44 -3.09962 -0.00073 0.00000 -0.01717 -0.01712 -3.11673 D45 -3.14023 0.00010 0.00000 -0.00171 -0.00173 3.14123 D46 0.03160 -0.00054 0.00000 -0.01165 -0.01162 0.01998 D47 0.01206 -0.00071 0.00000 0.00681 0.00681 0.01886 D48 -3.11549 -0.00124 0.00000 -0.01111 -0.01112 -3.12661 D49 -3.12951 -0.00002 0.00000 0.01908 0.01906 -3.11044 D50 0.02613 -0.00054 0.00000 0.00116 0.00114 0.02727 D51 1.65994 0.00060 0.00000 0.01205 0.01199 1.67193 D52 -1.46761 0.00007 0.00000 -0.00588 -0.00593 -1.47354 D53 -1.66116 0.00122 0.00000 0.02892 0.02900 -1.63215 D54 1.49448 0.00069 0.00000 0.01100 0.01108 1.50556 D55 3.10838 0.00057 0.00000 -0.05061 -0.05067 3.05770 D56 0.99433 -0.00199 0.00000 -0.07127 -0.07127 0.92306 D57 -1.07897 -0.00066 0.00000 -0.05610 -0.05604 -1.13501 D58 -2.85518 -0.00136 0.00000 -0.06500 -0.06515 -2.92033 D59 -0.73787 0.00096 0.00000 -0.04723 -0.04719 -0.78506 D60 -3.13177 -0.00027 0.00000 -0.00870 -0.00874 -3.14051 D61 0.01442 -0.00032 0.00000 -0.01148 -0.01152 0.00290 D62 -0.00390 0.00024 0.00000 0.00878 0.00878 0.00488 D63 -3.14090 0.00019 0.00000 0.00599 0.00600 -3.13490 D64 3.13194 0.00024 0.00000 0.00796 0.00792 3.13986 D65 -0.00032 0.00016 0.00000 0.00446 0.00443 0.00411 D66 0.00368 -0.00027 0.00000 -0.00908 -0.00908 -0.00541 D67 -3.12858 -0.00036 0.00000 -0.01258 -0.01257 -3.14116 D68 0.00339 -0.00010 0.00000 -0.00370 -0.00370 -0.00031 D69 -3.13896 -0.00004 0.00000 -0.00018 -0.00018 -3.13914 D70 3.14048 -0.00005 0.00000 -0.00096 -0.00098 3.13950 D71 -0.00187 0.00001 0.00000 0.00255 0.00255 0.00068 D72 -0.00249 -0.00002 0.00000 -0.00141 -0.00140 -0.00389 D73 -3.13383 0.00002 0.00000 0.00064 0.00065 -3.13318 D74 3.13987 -0.00008 0.00000 -0.00499 -0.00499 3.13488 D75 0.00854 -0.00003 0.00000 -0.00294 -0.00294 0.00559 D76 0.00229 -0.00001 0.00000 0.00109 0.00109 0.00339 D77 3.13708 0.00013 0.00000 0.00529 0.00528 -3.14082 D78 3.13446 -0.00004 0.00000 -0.00077 -0.00076 3.13369 D79 -0.01395 0.00010 0.00000 0.00343 0.00343 -0.01052 D80 -0.12683 0.00053 0.00000 -0.00106 -0.00106 -0.12790 D81 3.02474 0.00057 0.00000 0.00092 0.00092 3.02565 D82 -0.00296 0.00017 0.00000 0.00432 0.00431 0.00135 D83 3.12933 0.00025 0.00000 0.00780 0.00778 3.13712 D84 -3.13761 0.00002 0.00000 0.00004 0.00004 -3.13757 D85 -0.00532 0.00011 0.00000 0.00352 0.00351 -0.00181 D86 -3.04802 -0.00024 0.00000 -0.00040 -0.00040 -3.04842 D87 -0.97377 -0.00026 0.00000 -0.00022 -0.00022 -0.97398 D88 1.16235 -0.00024 0.00000 -0.00062 -0.00062 1.16173 D89 1.87565 0.00044 0.00000 0.05667 0.05674 1.93239 Item Value Threshold Converged? Maximum Force 0.025520 0.000450 NO RMS Force 0.002770 0.000300 NO Maximum Displacement 0.378641 0.001800 NO RMS Displacement 0.103211 0.001200 NO Predicted change in Energy=-2.736825D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242222 -0.074249 0.028229 2 6 0 0.133614 -0.022340 1.534370 3 6 0 1.172008 0.557078 2.275156 4 6 0 1.112133 0.647542 3.656220 5 6 0 -0.004056 0.138241 4.314024 6 6 0 -1.056223 -0.438711 3.605751 7 6 0 -0.982687 -0.512959 2.224486 8 1 0 -1.793003 -0.934562 1.641014 9 1 0 -1.917489 -0.816940 4.137262 10 7 0 -0.071136 0.209708 5.749813 11 8 0 0.837233 0.777133 6.354918 12 8 0 -1.035403 -0.298741 6.320191 13 1 0 1.917292 1.093363 4.221523 14 1 0 2.045424 0.940318 1.761129 15 6 0 -0.157506 -1.374596 -0.623239 16 6 0 -0.165053 -1.546903 -2.086276 17 6 0 0.214665 -0.536420 -2.969940 18 6 0 0.197034 -0.725619 -4.351136 19 6 0 -0.207823 -1.951113 -4.878014 20 6 0 -0.587402 -2.978206 -4.007535 21 6 0 -0.563614 -2.774279 -2.639328 22 1 0 -0.865494 -3.581271 -1.980548 23 1 0 -0.900532 -3.928935 -4.422318 24 8 0 -0.253151 -2.244968 -6.213030 25 6 0 -0.015057 -1.188436 -7.142593 26 1 0 -0.192406 -1.612890 -8.128035 27 1 0 -0.701083 -0.354308 -6.975547 28 1 0 1.016438 -0.831499 -7.081313 29 1 0 0.502020 0.085180 -4.997970 30 1 0 0.535632 0.425233 -2.590131 31 1 0 -0.436305 -2.211164 -0.016511 32 1 0 -0.364829 0.727717 -0.401795 33 1 0 1.280426 0.125578 -0.233150 34 8 0 -2.175804 -0.886557 -0.565709 35 1 0 -2.557772 -1.634069 -1.041475 36 8 0 1.733766 -2.139868 -0.383378 37 1 0 1.704689 -2.923192 -0.945813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510944 0.000000 3 C 2.512322 1.400982 0.000000 4 C 3.800007 2.430739 1.385318 0.000000 5 C 4.298122 2.787690 2.390718 1.392111 0.000000 6 C 3.823279 2.424810 2.779765 2.425750 1.393406 7 C 2.552727 1.401106 2.406295 2.790143 2.397488 8 H 2.735573 2.134333 3.379115 3.873490 3.390607 9 H 4.701074 3.407854 3.860098 3.399224 2.145890 10 N 5.737190 4.226787 3.706657 2.444372 1.439130 11 O 6.411387 4.936792 4.099384 2.715756 2.298085 12 O 6.424291 4.934276 4.686938 3.550226 2.297680 13 H 4.664000 3.412783 2.152067 1.080094 2.147648 14 H 2.698857 2.152475 1.083492 2.132633 3.370604 15 C 1.508342 2.562933 3.728226 4.900490 5.166120 16 C 2.608776 3.939869 5.023601 6.278779 6.620383 17 C 3.033707 4.534276 5.442728 6.790672 7.318411 18 C 4.427771 5.927715 6.819358 8.175619 8.710436 19 C 5.272226 6.704879 7.704726 9.018228 9.428705 20 C 5.040697 6.322161 7.420645 8.646827 8.905104 21 C 3.880128 5.047678 6.185668 7.358731 7.559430 22 H 4.190635 5.100868 6.276015 7.318950 7.361962 23 H 5.997654 7.198129 8.323214 9.500407 9.678288 24 O 6.626516 8.069192 9.051621 10.374619 10.796323 25 C 7.261425 8.756230 9.651422 11.011619 11.533181 26 H 8.311495 9.797867 10.714326 12.069799 12.566096 27 H 7.072562 8.557196 9.482332 10.831710 11.321788 28 H 7.191552 8.698512 9.460226 10.839343 11.481965 29 H 5.035433 6.543603 7.319149 8.693877 9.325887 30 H 2.681675 4.168147 4.908501 6.276837 6.931161 31 H 2.242500 2.742442 3.937204 4.904979 4.945713 32 H 1.093884 2.135361 3.091449 4.319183 4.766193 33 H 1.089089 2.112151 2.547459 3.927846 4.725129 34 O 2.619056 3.238922 4.621952 5.566747 5.438611 35 H 3.378945 4.059089 5.450910 6.382969 6.192246 36 O 2.580872 3.274472 3.828433 4.947165 5.502308 37 H 3.347244 4.127291 4.771863 5.854911 6.321240 6 7 8 9 10 6 C 0.000000 7 C 1.385213 0.000000 8 H 2.156132 1.083882 0.000000 9 H 1.080435 2.150575 2.502116 0.000000 10 N 2.447007 3.712291 4.599609 2.657696 0.000000 11 O 3.552656 4.694349 5.662943 3.879118 1.230145 12 O 2.718125 4.101642 4.782564 2.410764 1.230310 13 H 3.401208 3.870181 4.953563 4.285079 2.659015 14 H 3.863234 3.390601 4.273538 4.943547 4.574191 15 C 4.423566 3.087536 2.827601 5.105966 6.567592 16 C 5.866979 4.507797 4.113134 6.506635 8.031114 17 C 6.698091 5.330691 5.044814 7.425436 8.756283 18 C 8.060089 6.683993 6.317418 8.748283 10.147705 19 C 8.659181 7.287949 6.785565 9.245783 10.846129 20 C 8.039338 6.713552 6.126669 8.530998 10.277897 21 C 6.685698 5.380137 4.818432 7.182362 8.917645 22 H 6.412394 5.206782 4.580508 6.795279 8.646444 23 H 8.755329 7.473663 6.821053 9.164339 11.013106 24 O 10.015785 8.644290 8.110137 10.580067 12.213442 25 C 10.824649 9.441120 8.965339 11.445191 12.968118 26 H 11.823985 10.440741 9.922518 12.411565 13.997543 27 H 10.587593 9.205709 8.704833 11.188754 12.753420 28 H 10.893280 9.523438 9.164201 11.595886 12.919161 29 H 8.759372 7.397702 7.098107 9.493172 10.763775 30 H 6.455181 5.134787 5.017387 7.267642 8.364764 31 H 4.080033 2.864350 2.493538 4.625105 6.264540 32 H 4.230722 2.969575 2.995985 5.039818 6.180362 33 H 4.529405 3.401379 3.752646 5.496863 6.134300 34 O 4.342246 3.057497 2.240193 4.710574 6.746646 35 H 5.027945 3.795296 2.875748 5.281759 7.463542 36 O 5.156659 4.102061 4.241348 5.959697 6.811329 37 H 5.874693 4.804374 4.783323 6.587422 7.602633 11 12 13 14 15 11 O 0.000000 12 O 2.159971 0.000000 13 H 2.412033 3.880820 0.000000 14 H 4.752815 5.640196 2.468477 0.000000 15 C 7.369811 7.080917 5.819564 3.987097 0.000000 16 C 8.812461 8.543073 7.148111 5.086748 1.473167 17 C 9.437478 9.376870 7.567845 5.283507 2.519535 18 C 10.829945 10.750737 8.930760 6.599369 3.800537 19 C 11.606645 11.349670 9.827844 7.583911 4.293950 20 C 11.113621 10.679052 9.516751 7.454132 3.769593 21 C 9.770944 9.307193 8.257410 6.322131 2.487700 22 H 9.559024 8.927829 8.249956 6.551211 2.685693 23 H 11.887628 11.340105 10.386510 8.403767 4.637858 24 O 12.972098 12.707530 11.168490 8.889134 5.657955 25 C 13.666479 13.530677 11.750903 9.383680 6.523567 26 H 14.714900 14.532338 12.817418 10.455731 7.508659 27 H 13.466546 13.300057 11.589910 9.249263 6.456646 28 H 13.533370 13.568131 11.500901 9.076724 6.586336 29 H 11.378894 11.428553 9.381816 6.985612 4.658776 30 H 8.957047 9.076680 6.982407 4.634463 2.754721 31 H 7.151707 6.646056 5.866877 4.387576 1.070370 32 H 6.862985 6.832890 5.168834 3.245421 2.124086 33 H 6.635027 6.963432 4.602860 2.286082 2.114318 34 O 7.729251 7.004402 6.602356 5.154650 2.077262 35 H 8.488025 7.635105 7.427262 5.972560 2.450208 36 O 7.397114 7.483040 5.629616 3.766110 2.054284 37 H 8.230769 8.196991 6.548227 4.729730 2.443353 16 17 18 19 20 16 C 0.000000 17 C 1.395036 0.000000 18 C 2.436228 1.394205 0.000000 19 C 2.821173 2.412591 1.394039 0.000000 20 C 2.432744 2.771684 2.409885 1.398833 0.000000 21 C 1.403983 2.392287 2.775946 2.411618 1.383525 22 H 2.154170 3.378869 3.860492 3.388990 2.133003 23 H 3.416445 3.855155 3.386879 2.144594 1.083504 24 O 4.186305 3.695351 2.444941 1.367726 2.348099 25 C 5.071227 4.229531 2.837501 2.397322 3.655057 26 H 6.042181 5.284925 3.899215 3.267609 4.358741 27 H 5.061086 4.112985 2.798574 2.681928 3.963188 28 H 5.182482 4.199202 2.852455 2.758057 4.077838 29 H 3.403916 2.140529 1.081113 2.159804 3.398843 30 H 2.152708 1.082613 2.130786 3.381442 3.854041 31 H 2.190604 3.457061 4.625682 4.873811 4.066873 32 H 2.837478 2.920484 4.245606 5.218938 5.175400 33 H 2.884558 3.010666 4.342359 5.301159 5.231466 34 O 2.606012 3.408412 4.470539 4.858210 4.329456 35 H 2.612338 3.551087 4.400919 4.510189 3.806124 36 O 2.618584 3.401325 4.483832 4.899709 4.384649 37 H 2.586651 3.466114 4.324185 4.479380 3.825029 21 22 23 24 25 21 C 0.000000 22 H 1.084601 0.000000 23 H 2.150766 2.466645 0.000000 24 O 3.626003 4.480466 2.541947 0.000000 25 C 4.805747 5.752879 3.961603 1.427248 0.000000 26 H 5.622501 6.489928 4.426945 2.017538 1.087524 27 H 4.967691 5.948978 4.397353 2.087264 1.092843 28 H 5.099234 6.092678 4.509893 2.088939 1.093225 29 H 3.856847 4.941436 4.290879 2.734272 2.547327 30 H 3.383436 4.287985 4.937433 4.569195 4.861286 31 H 2.685605 2.432866 4.751566 6.199317 7.211412 32 H 4.160534 4.616330 6.175434 6.528382 7.016576 33 H 4.195157 4.625916 6.224530 6.612889 7.151595 34 O 3.234586 3.313633 5.075019 6.118342 6.929312 35 H 2.798192 2.745406 4.409416 5.694687 6.624774 36 O 3.281729 3.374129 5.143279 6.159847 7.046317 37 H 2.834672 2.847733 4.459235 5.660097 6.660855 26 27 28 29 30 26 H 0.000000 27 H 1.780732 0.000000 28 H 1.779748 1.785714 0.000000 29 H 3.628081 2.356144 2.333505 0.000000 30 H 5.945785 4.622664 4.688418 2.431965 0.000000 31 H 8.137213 7.207372 7.343389 5.564942 3.810350 32 H 8.074834 6.670687 6.996786 4.721134 2.385611 33 H 8.217099 7.043904 6.919756 4.828153 2.489954 34 O 7.851764 6.598797 7.255794 5.268772 3.629183 35 H 7.470926 6.348094 7.063904 5.288856 4.025942 36 O 7.997971 7.250752 6.862122 5.269012 3.589571 37 H 7.543220 6.981733 6.518683 5.188130 3.909274 31 32 33 34 35 31 H 0.000000 32 H 2.964890 0.000000 33 H 2.907655 1.760078 0.000000 34 O 2.254342 2.431538 3.616702 0.000000 35 H 2.425739 3.285760 4.299012 0.964897 0.000000 36 O 2.202018 3.553517 2.315238 4.109595 4.371066 37 H 2.440173 4.231784 3.159571 4.398930 4.454162 36 37 36 O 0.000000 37 H 0.964767 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.238871 -0.658359 -0.461176 2 6 0 1.724911 -0.419766 -0.328097 3 6 0 2.580467 -1.515529 -0.154668 4 6 0 3.951997 -1.352495 -0.047742 5 6 0 4.480960 -0.066019 -0.103872 6 6 0 3.657551 1.043941 -0.281542 7 6 0 2.289167 0.860955 -0.394926 8 1 0 1.622103 1.699799 -0.556687 9 1 0 4.092031 2.031800 -0.333501 10 7 0 5.902418 0.119140 0.023674 11 8 0 6.620357 -0.875306 0.118007 12 8 0 6.348304 1.265771 0.032858 13 1 0 4.605797 -2.201414 0.088216 14 1 0 2.164308 -2.514296 -0.097832 15 6 0 -0.656802 0.272399 0.317642 16 6 0 -2.125613 0.199243 0.231246 17 6 0 -2.792280 -0.742201 -0.553205 18 6 0 -4.184199 -0.788748 -0.618049 19 6 0 -4.943329 0.122378 0.114695 20 6 0 -4.292787 1.070686 0.911088 21 6 0 -2.910682 1.102970 0.964807 22 1 0 -2.424297 1.848279 1.584729 23 1 0 -4.887620 1.776026 1.479110 24 8 0 -6.310497 0.158233 0.130162 25 6 0 -7.015730 -0.691405 -0.774160 26 1 0 -8.067173 -0.436254 -0.664276 27 1 0 -6.703111 -0.514569 -1.806295 28 1 0 -6.869778 -1.745406 -0.523316 29 1 0 -4.658079 -1.537281 -1.237680 30 1 0 -2.229536 -1.463811 -1.131693 31 1 0 -0.226785 1.007209 0.966358 32 1 0 -0.039234 -0.600773 -1.517548 33 1 0 0.038157 -1.674711 -0.125232 34 8 0 -0.540418 1.748320 -1.139455 35 1 0 -1.157215 2.401371 -0.787159 36 8 0 -0.536741 -0.919474 1.986506 37 1 0 -1.239550 -0.558587 2.540217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1884051 0.0966105 0.0944180 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1561.6716843882 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.08D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.64D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999394 0.034789 -0.000755 -0.000144 Ang= 3.99 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23722032. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 875. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2796 2116. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 506. Iteration 1 A^-1*A deviation from orthogonality is 6.19D-14 for 2085 1829. Error on total polarization charges = 0.02528 SCF Done: E(RB3LYP) = -1012.37341588 A.U. after 17 cycles NFock= 17 Conv=0.22D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000800204 -0.000046860 -0.000060109 2 6 0.001180488 -0.000780906 -0.000277313 3 6 0.000007212 0.000284970 0.000343150 4 6 0.000504235 -0.000055222 -0.000588744 5 6 0.000309638 -0.000271108 -0.009300163 6 6 -0.000457400 -0.000832687 -0.000581287 7 6 -0.000494908 0.000237674 -0.000964635 8 1 0.000102392 -0.000072843 0.000310198 9 1 0.000060342 -0.000087520 0.000001430 10 7 -0.000775978 0.000630791 0.006551250 11 8 0.003336460 0.001814508 0.001687311 12 8 -0.003206028 -0.001680190 0.001465550 13 1 0.000038526 -0.000084954 0.000025344 14 1 -0.000020889 -0.000100603 0.000039061 15 6 0.001250696 -0.001246336 0.000374860 16 6 0.000294559 -0.000072570 0.000139422 17 6 -0.000137737 -0.000093496 0.000050852 18 6 -0.000203826 0.000215844 0.000234859 19 6 0.000810382 -0.000289681 -0.000142196 20 6 0.000102819 -0.000006481 -0.000231759 21 6 0.000230495 -0.000012991 0.000120308 22 1 0.000076888 -0.000080743 0.000001638 23 1 0.000014649 -0.000015988 0.000012720 24 8 -0.001298409 0.000402337 0.000032216 25 6 0.000684926 -0.000301551 0.000013547 26 1 0.000152749 -0.000039687 0.000006379 27 1 -0.000111057 -0.000045140 -0.000031386 28 1 -0.000087250 0.000058448 0.000026103 29 1 -0.000035714 0.000004189 0.000069835 30 1 -0.000049488 0.000032079 0.000075202 31 1 -0.001603390 0.000883302 0.000155164 32 1 -0.001131419 -0.000327974 0.001205903 33 1 -0.000431201 0.001038872 -0.001589965 34 8 0.000139406 0.000355989 0.000978302 35 1 0.000060464 0.000386035 -0.000551928 36 8 -0.000075304 0.000516484 0.000331285 37 1 -0.000037531 -0.000315992 0.000067595 ------------------------------------------------------------------- Cartesian Forces: Max 0.009300163 RMS 0.001302226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009749505 RMS 0.000934480 Search for a saddle point. Step number 17 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03334 -0.00234 0.00162 0.00199 0.00433 Eigenvalues --- 0.00523 0.00944 0.01300 0.01339 0.01445 Eigenvalues --- 0.01586 0.01658 0.01712 0.01851 0.01902 Eigenvalues --- 0.02093 0.02184 0.02251 0.02406 0.02487 Eigenvalues --- 0.02600 0.02614 0.02720 0.02794 0.02845 Eigenvalues --- 0.03136 0.03189 0.03497 0.03713 0.04098 Eigenvalues --- 0.04189 0.04475 0.04940 0.06052 0.07286 Eigenvalues --- 0.07797 0.08483 0.08788 0.08825 0.09045 Eigenvalues --- 0.10150 0.10775 0.10825 0.11075 0.11545 Eigenvalues --- 0.11807 0.11838 0.12060 0.12314 0.12709 Eigenvalues --- 0.13647 0.14734 0.15842 0.17691 0.18211 Eigenvalues --- 0.18549 0.18739 0.19006 0.19167 0.19570 Eigenvalues --- 0.19590 0.20177 0.21636 0.22205 0.22511 Eigenvalues --- 0.23974 0.27096 0.27465 0.29328 0.29698 Eigenvalues --- 0.31031 0.32148 0.32625 0.33048 0.33196 Eigenvalues --- 0.33219 0.33409 0.33779 0.34001 0.34522 Eigenvalues --- 0.34712 0.34915 0.34961 0.35287 0.35312 Eigenvalues --- 0.35562 0.36032 0.38011 0.38720 0.39244 Eigenvalues --- 0.39940 0.41287 0.41605 0.43400 0.44030 Eigenvalues --- 0.45064 0.46447 0.47714 0.48005 0.49471 Eigenvalues --- 0.49516 0.54671 0.91362 1.04477 2.06350 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D12 D16 1 -0.57344 0.51463 0.20884 -0.20846 -0.20545 D8 D49 D47 R37 D7 1 -0.20459 0.17522 -0.17293 0.15801 0.14978 RFO step: Lambda0=2.634036163D-05 Lambda=-4.11324985D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.20071268 RMS(Int)= 0.01502474 Iteration 2 RMS(Cart)= 0.03381119 RMS(Int)= 0.00082156 Iteration 3 RMS(Cart)= 0.00067876 RMS(Int)= 0.00063365 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00063365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85527 -0.00136 0.00000 -0.01804 -0.01804 2.83723 R2 2.85035 -0.00108 0.00000 -0.01224 -0.01224 2.83811 R3 2.06714 -0.00009 0.00000 0.00078 0.00078 2.06792 R4 2.05808 0.00016 0.00000 0.00160 0.00160 2.05968 R5 2.64747 -0.00006 0.00000 -0.00188 -0.00183 2.64564 R6 2.64771 -0.00014 0.00000 0.00124 0.00130 2.64901 R7 2.61787 -0.00026 0.00000 -0.00404 -0.00405 2.61382 R8 2.04750 -0.00007 0.00000 -0.00043 -0.00043 2.04707 R9 2.63071 0.00072 0.00000 0.00560 0.00554 2.63625 R10 2.04108 0.00001 0.00000 -0.00014 -0.00014 2.04094 R11 2.63316 0.00054 0.00000 0.00544 0.00539 2.63855 R12 2.71956 0.00975 0.00000 0.02274 0.02274 2.74231 R13 2.61767 -0.00050 0.00000 -0.00618 -0.00616 2.61151 R14 2.04173 -0.00002 0.00000 -0.00073 -0.00073 2.04100 R15 2.04824 -0.00021 0.00000 -0.00878 -0.00878 2.03946 R16 2.32464 0.00413 0.00000 0.03768 0.03768 2.36232 R17 2.32495 0.00389 0.00000 0.03302 0.03302 2.35797 R18 2.78388 -0.00035 0.00000 -0.00817 -0.00817 2.77571 R19 2.02271 -0.00024 0.00000 -0.00154 -0.00091 2.02180 R20 3.92546 -0.00000 0.00000 -0.07146 -0.07146 3.85400 R21 3.88204 -0.00027 0.00000 0.07978 0.07939 3.96143 R22 2.63624 -0.00026 0.00000 -0.00114 -0.00114 2.63510 R23 2.65314 -0.00001 0.00000 -0.00158 -0.00157 2.65157 R24 2.63467 -0.00011 0.00000 -0.00232 -0.00232 2.63234 R25 2.04584 0.00004 0.00000 0.00040 0.00040 2.04624 R26 2.63435 0.00021 0.00000 0.00223 0.00223 2.63658 R27 2.04301 -0.00005 0.00000 -0.00038 -0.00038 2.04263 R28 2.64341 -0.00007 0.00000 -0.00019 -0.00018 2.64323 R29 2.58463 -0.00004 0.00000 -0.00482 -0.00482 2.57981 R30 2.61448 0.00012 0.00000 0.00112 0.00112 2.61561 R31 2.04752 0.00001 0.00000 -0.00018 -0.00018 2.04735 R32 2.04960 0.00004 0.00000 0.00027 0.00027 2.04987 R33 2.69711 -0.00015 0.00000 -0.00084 -0.00084 2.69627 R34 2.05512 -0.00002 0.00000 -0.00044 -0.00044 2.05468 R35 2.06517 0.00003 0.00000 -0.00002 -0.00002 2.06516 R36 2.06590 -0.00006 0.00000 0.00018 0.00018 2.06607 R37 4.16121 0.00016 0.00000 0.10770 0.10775 4.26897 R38 1.82339 -0.00005 0.00000 0.00025 0.00025 1.82365 R39 1.82315 0.00022 0.00000 0.00152 0.00152 1.82467 A1 2.02763 -0.00311 0.00000 -0.05042 -0.05110 1.97653 A2 1.90370 0.00052 0.00000 -0.03772 -0.03880 1.86490 A3 1.87701 0.00153 0.00000 0.05734 0.05819 1.93520 A4 1.89144 0.00083 0.00000 0.00703 0.00483 1.89627 A5 1.88300 0.00086 0.00000 0.03323 0.03366 1.91666 A6 1.87565 -0.00049 0.00000 -0.00585 -0.00550 1.87016 A7 2.08061 0.00176 0.00000 0.03163 0.03122 2.11183 A8 2.13675 -0.00239 0.00000 -0.03796 -0.03824 2.09851 A9 2.06565 0.00063 0.00000 0.00558 0.00544 2.07109 A10 2.12012 -0.00042 0.00000 -0.00460 -0.00454 2.11559 A11 2.08623 0.00021 0.00000 0.00011 0.00007 2.08630 A12 2.07682 0.00021 0.00000 0.00445 0.00442 2.08124 A13 2.07354 -0.00000 0.00000 -0.00042 -0.00047 2.07307 A14 2.11357 0.00002 0.00000 0.00360 0.00361 2.11717 A15 2.09601 -0.00002 0.00000 -0.00308 -0.00307 2.09294 A16 2.11383 0.00006 0.00000 0.00439 0.00432 2.11815 A17 2.08361 -0.00000 0.00000 -0.00149 -0.00145 2.08216 A18 2.08574 -0.00006 0.00000 -0.00291 -0.00287 2.08287 A19 2.08170 -0.00024 0.00000 -0.00696 -0.00700 2.07470 A20 2.09073 0.00012 0.00000 0.00120 0.00116 2.09189 A21 2.11075 0.00012 0.00000 0.00569 0.00563 2.11638 A22 2.11142 -0.00001 0.00000 0.00218 0.00223 2.11365 A23 2.05635 0.00024 0.00000 0.02806 0.02793 2.08427 A24 2.11524 -0.00022 0.00000 -0.03057 -0.03066 2.08458 A25 2.07059 -0.00034 0.00000 -0.00604 -0.00605 2.06454 A26 2.06979 -0.00027 0.00000 -0.00443 -0.00443 2.06536 A27 2.14281 0.00061 0.00000 0.01047 0.01047 2.15329 A28 2.13073 -0.00002 0.00000 0.00199 0.00196 2.13270 A29 2.09208 -0.00014 0.00000 0.00397 0.00371 2.09579 A30 1.61379 -0.00112 0.00000 -0.02405 -0.02414 1.58965 A31 1.59754 0.00009 0.00000 -0.04368 -0.04359 1.55395 A32 2.06030 0.00016 0.00000 -0.00617 -0.00605 2.05425 A33 1.62082 0.00086 0.00000 0.06440 0.06442 1.68525 A34 1.64798 -0.00004 0.00000 0.00756 0.00759 1.65556 A35 1.48554 -0.00004 0.00000 -0.02367 -0.02333 1.46221 A36 2.14476 -0.00033 0.00000 -0.00709 -0.00709 2.13767 A37 2.08853 0.00025 0.00000 0.00532 0.00532 2.09385 A38 2.04989 0.00008 0.00000 0.00177 0.00176 2.05165 A39 2.12444 0.00004 0.00000 0.00071 0.00070 2.12513 A40 2.09657 -0.00009 0.00000 -0.00251 -0.00251 2.09406 A41 2.06218 0.00005 0.00000 0.00180 0.00181 2.06398 A42 2.09139 0.00001 0.00000 -0.00149 -0.00150 2.08989 A43 2.07988 -0.00006 0.00000 0.00103 0.00103 2.08092 A44 2.11191 0.00005 0.00000 0.00046 0.00046 2.11237 A45 2.08184 -0.00007 0.00000 0.00073 0.00072 2.08256 A46 2.17415 0.00031 0.00000 0.00198 0.00199 2.17614 A47 2.02713 -0.00024 0.00000 -0.00270 -0.00270 2.02443 A48 2.09729 0.00000 0.00000 -0.00022 -0.00023 2.09706 A49 2.07656 0.00002 0.00000 -0.00032 -0.00033 2.07622 A50 2.10933 -0.00002 0.00000 0.00056 0.00054 2.10988 A51 2.12151 -0.00006 0.00000 -0.00145 -0.00146 2.12004 A52 2.08312 0.00006 0.00000 0.00182 0.00179 2.08491 A53 2.07855 -0.00001 0.00000 -0.00031 -0.00033 2.07822 A54 2.06139 0.00033 0.00000 0.00212 0.00212 2.06351 A55 1.84839 -0.00001 0.00000 -0.00087 -0.00087 1.84752 A56 1.93986 -0.00006 0.00000 0.00047 0.00047 1.94032 A57 1.94184 0.00006 0.00000 -0.00073 -0.00073 1.94110 A58 1.91138 0.00004 0.00000 0.00016 0.00016 1.91153 A59 1.90932 -0.00005 0.00000 0.00090 0.00090 1.91022 A60 1.91190 0.00002 0.00000 0.00008 0.00008 1.91198 A61 1.76090 0.00005 0.00000 0.02279 0.02279 1.78369 A62 1.77894 0.00003 0.00000 0.00179 -0.00373 1.77522 A63 1.61194 0.00003 0.00000 -0.12101 -0.11593 1.49602 A64 3.21133 -0.00102 0.00000 -0.06774 -0.06773 3.14360 A65 2.94743 -0.00032 0.00000 -0.04270 -0.04280 2.90463 D1 2.37844 0.00031 0.00000 0.21035 0.20942 2.58787 D2 -0.78321 0.00023 0.00000 0.16586 0.16503 -0.61819 D3 -1.76167 -0.00044 0.00000 0.15256 0.15353 -1.60814 D4 1.35986 -0.00051 0.00000 0.10807 0.10913 1.46899 D5 0.26741 0.00009 0.00000 0.15697 0.15679 0.42420 D6 -2.89425 0.00001 0.00000 0.11248 0.11239 -2.78186 D7 3.08846 -0.00002 0.00000 0.18287 0.18302 -3.01171 D8 -0.06564 0.00035 0.00000 0.16269 0.16273 0.09709 D9 1.43152 -0.00033 0.00000 0.12163 0.12178 1.55330 D10 -1.51592 -0.00001 0.00000 0.16433 0.16458 -1.35133 D11 0.93899 0.00086 0.00000 0.26340 0.26338 1.20237 D12 -2.21511 0.00123 0.00000 0.24323 0.24310 -1.97201 D13 -0.71796 0.00055 0.00000 0.20216 0.20215 -0.51581 D14 2.61780 0.00087 0.00000 0.24487 0.24495 2.86275 D15 -1.08689 0.00055 0.00000 0.24908 0.24895 -0.83794 D16 2.04220 0.00092 0.00000 0.22890 0.22866 2.27086 D17 -2.74383 0.00024 0.00000 0.18784 0.18772 -2.55611 D18 0.59192 0.00056 0.00000 0.23054 0.23052 0.82244 D19 3.12448 -0.00016 0.00000 -0.03717 -0.03815 3.08633 D20 -0.02203 -0.00016 0.00000 -0.04429 -0.04503 -0.06706 D21 0.00213 -0.00005 0.00000 0.00602 0.00608 0.00821 D22 3.13881 -0.00005 0.00000 -0.00110 -0.00080 3.13800 D23 -3.13094 0.00011 0.00000 0.03879 0.03807 -3.09287 D24 -0.00903 0.00014 0.00000 0.01896 0.01806 0.00903 D25 -0.00925 0.00004 0.00000 -0.00504 -0.00500 -0.01425 D26 3.11266 0.00008 0.00000 -0.02487 -0.02501 3.08765 D27 0.00951 -0.00008 0.00000 -0.01417 -0.01426 -0.00476 D28 3.13902 0.00003 0.00000 -0.00422 -0.00414 3.13488 D29 -3.12720 -0.00008 0.00000 -0.00708 -0.00739 -3.13459 D30 0.00232 0.00003 0.00000 0.00287 0.00273 0.00505 D31 -0.01445 0.00023 0.00000 0.02150 0.02162 0.00717 D32 3.12733 0.00022 0.00000 0.02556 0.02564 -3.13022 D33 3.13909 0.00012 0.00000 0.01160 0.01160 -3.13249 D34 -0.00231 0.00011 0.00000 0.01567 0.01561 0.01330 D35 0.00757 -0.00024 0.00000 -0.02067 -0.02061 -0.01304 D36 -3.12921 -0.00013 0.00000 -0.00301 -0.00322 -3.13242 D37 -3.13421 -0.00023 0.00000 -0.02474 -0.02462 3.12435 D38 0.01220 -0.00012 0.00000 -0.00708 -0.00723 0.00497 D39 0.05756 -0.00020 0.00000 -0.00119 -0.00116 0.05640 D40 -3.08485 -0.00004 0.00000 0.00169 0.00173 -3.08313 D41 -3.08385 -0.00021 0.00000 0.00281 0.00278 -3.08107 D42 0.05692 -0.00005 0.00000 0.00569 0.00566 0.06258 D43 0.00451 0.00010 0.00000 0.01224 0.01208 0.01659 D44 -3.11673 0.00006 0.00000 0.03206 0.03143 -3.08530 D45 3.14123 -0.00001 0.00000 -0.00564 -0.00558 3.13565 D46 0.01998 -0.00006 0.00000 0.01419 0.01378 0.03376 D47 0.01886 0.00024 0.00000 -0.04170 -0.04172 -0.02286 D48 -3.12661 0.00013 0.00000 -0.04371 -0.04373 3.11285 D49 -3.11044 -0.00013 0.00000 -0.02195 -0.02196 -3.13240 D50 0.02727 -0.00023 0.00000 -0.02395 -0.02397 0.00331 D51 1.67193 -0.00055 0.00000 -0.02922 -0.02905 1.64288 D52 -1.47354 -0.00065 0.00000 -0.03123 -0.03105 -1.50460 D53 -1.63215 0.00015 0.00000 0.00510 0.00497 -1.62719 D54 1.50556 0.00005 0.00000 0.00310 0.00296 1.50852 D55 3.05770 -0.00040 0.00000 -0.15253 -0.15290 2.90481 D56 0.92306 -0.00036 0.00000 -0.15777 -0.15778 0.76527 D57 -1.13501 -0.00046 0.00000 -0.14679 -0.14641 -1.28143 D58 -2.92033 -0.00020 0.00000 -0.27346 -0.27360 3.08925 D59 -0.78506 -0.00021 0.00000 -0.27559 -0.27551 -1.06057 D60 -3.14051 -0.00013 0.00000 -0.01315 -0.01315 3.12952 D61 0.00290 -0.00011 0.00000 -0.01176 -0.01176 -0.00886 D62 0.00488 -0.00003 0.00000 -0.01120 -0.01120 -0.00632 D63 -3.13490 -0.00001 0.00000 -0.00980 -0.00981 3.13848 D64 3.13986 0.00010 0.00000 0.00766 0.00766 -3.13567 D65 0.00411 0.00004 0.00000 -0.00432 -0.00432 -0.00021 D66 -0.00541 0.00000 0.00000 0.00574 0.00573 0.00033 D67 -3.14116 -0.00006 0.00000 -0.00624 -0.00625 3.13578 D68 -0.00031 0.00001 0.00000 0.00615 0.00615 0.00584 D69 -3.13914 0.00001 0.00000 0.00730 0.00730 -3.13184 D70 3.13950 -0.00001 0.00000 0.00478 0.00477 -3.13891 D71 0.00068 -0.00001 0.00000 0.00592 0.00592 0.00660 D72 -0.00389 0.00004 0.00000 0.00463 0.00463 0.00074 D73 -3.13318 0.00000 0.00000 0.00384 0.00384 -3.12934 D74 3.13488 0.00004 0.00000 0.00347 0.00347 3.13834 D75 0.00559 0.00001 0.00000 0.00268 0.00268 0.00827 D76 0.00339 -0.00007 0.00000 -0.00997 -0.00997 -0.00659 D77 -3.14082 0.00000 0.00000 -0.00022 -0.00022 -3.14105 D78 3.13369 -0.00003 0.00000 -0.00922 -0.00922 3.12447 D79 -0.01052 0.00004 0.00000 0.00053 0.00053 -0.00999 D80 -0.12790 0.00066 0.00000 0.05907 0.05907 -0.06883 D81 3.02565 0.00062 0.00000 0.05828 0.05828 3.08393 D82 0.00135 0.00005 0.00000 0.00474 0.00475 0.00610 D83 3.13712 0.00011 0.00000 0.01670 0.01669 -3.12938 D84 -3.13757 -0.00002 0.00000 -0.00519 -0.00519 3.14042 D85 -0.00181 0.00004 0.00000 0.00676 0.00675 0.00494 D86 -3.04842 -0.00024 0.00000 -0.02766 -0.02766 -3.07608 D87 -0.97398 -0.00023 0.00000 -0.02774 -0.02774 -1.00172 D88 1.16173 -0.00021 0.00000 -0.02783 -0.02783 1.13391 D89 1.93239 0.00004 0.00000 0.24529 0.24741 2.17979 Item Value Threshold Converged? Maximum Force 0.009750 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.868482 0.001800 NO RMS Displacement 0.223009 0.001200 NO Predicted change in Energy=-4.037963D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127910 0.047807 -0.011184 2 6 0 0.158606 0.002418 1.489212 3 6 0 1.106007 0.735786 2.213532 4 6 0 1.097917 0.748619 3.596623 5 6 0 0.118638 0.017433 4.269323 6 6 0 -0.838026 -0.726099 3.575422 7 6 0 -0.815313 -0.718858 2.193674 8 1 0 -1.581627 -1.247574 1.647807 9 1 0 -1.590492 -1.276521 4.120707 10 7 0 0.090922 0.034399 5.720125 11 8 0 0.914790 0.758350 6.319997 12 8 0 -0.752194 -0.675784 6.304724 13 1 0 1.831801 1.308902 4.156922 14 1 0 1.867022 1.295605 1.683516 15 6 0 -0.340012 -1.236407 -0.633628 16 6 0 -0.294381 -1.465379 -2.083796 17 6 0 0.160086 -0.499050 -2.980518 18 6 0 0.210265 -0.737311 -4.352048 19 6 0 -0.208729 -1.968850 -4.856413 20 6 0 -0.675118 -2.947958 -3.973073 21 6 0 -0.711531 -2.696349 -2.612501 22 1 0 -1.065719 -3.472243 -1.942269 23 1 0 -0.998521 -3.902325 -4.371028 24 8 0 -0.190059 -2.314467 -6.176984 25 6 0 0.208892 -1.327780 -7.127274 26 1 0 0.086385 -1.789430 -8.104038 27 1 0 -0.422917 -0.438501 -7.061804 28 1 0 1.255459 -1.044080 -6.987420 29 1 0 0.578380 0.037867 -5.009286 30 1 0 0.488754 0.465949 -2.615470 31 1 0 -0.694594 -2.034126 -0.015096 32 1 0 -0.567211 0.845562 -0.290255 33 1 0 1.104895 0.318076 -0.411702 34 8 0 -2.279862 -0.611494 -0.557425 35 1 0 -2.722054 -1.248682 -1.131657 36 8 0 1.550522 -2.063201 -0.263829 37 1 0 1.431878 -2.970011 -0.573586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501396 0.000000 3 C 2.525738 1.400013 0.000000 4 C 3.801095 2.424934 1.383174 0.000000 5 C 4.280625 2.780439 2.391067 1.395043 0.000000 6 C 3.794167 2.424105 2.787672 2.433745 1.396261 7 C 2.517707 1.401794 2.409949 2.789660 2.392218 8 H 2.711602 2.148498 3.387793 3.868156 3.370978 9 H 4.666828 3.408783 3.867532 3.406376 2.148844 10 N 5.731445 4.231576 3.717329 2.456300 1.451166 11 O 6.419338 4.947700 4.110976 2.729541 2.321224 12 O 6.417855 4.947593 4.709914 3.575702 2.319861 13 H 4.676186 3.409276 2.152209 1.080018 2.148361 14 H 2.730113 2.151458 1.083263 2.133236 3.372975 15 C 1.501863 2.507938 3.753243 4.889068 5.081476 16 C 2.600727 3.889217 5.027250 6.253594 6.536928 17 C 3.019442 4.497772 5.421968 6.759807 7.268332 18 C 4.412062 5.888139 6.788167 8.134942 8.654829 19 C 5.258942 6.654906 7.682949 8.974730 9.345134 20 C 5.031503 6.263894 7.417308 8.608637 8.795492 21 C 3.873230 4.986435 6.194642 7.327697 7.444011 22 H 4.188627 5.034610 6.300364 7.292210 7.222493 23 H 5.990044 7.136412 8.324515 9.460962 9.553440 24 O 6.610487 8.016239 9.021341 10.323022 10.707865 25 C 7.248277 8.718703 9.608006 10.959186 11.476069 26 H 8.298883 9.759425 10.670923 12.015422 12.504634 27 H 7.088804 8.582100 9.473564 10.831632 11.353219 28 H 7.150625 8.611128 9.372714 10.735947 11.363688 29 H 5.018371 6.512138 7.275616 8.650825 9.290014 30 H 2.662208 4.143943 4.875764 6.248286 6.909307 31 H 2.238521 2.671780 3.985143 4.899111 4.819387 32 H 1.094298 2.098619 3.013413 4.229642 4.684649 33 H 1.089935 2.146760 2.658259 4.031388 4.793233 34 O 2.555470 3.242181 4.577934 5.524076 5.426403 35 H 3.325454 4.090527 5.457331 6.398284 6.232429 36 O 2.558126 3.045876 3.764205 4.797319 5.189295 37 H 3.335244 3.835582 4.648349 5.597355 5.839793 6 7 8 9 10 6 C 0.000000 7 C 1.381953 0.000000 8 H 2.130863 1.079235 0.000000 9 H 1.080049 2.150662 2.473086 0.000000 10 N 2.457856 3.718133 4.585265 2.665296 0.000000 11 O 3.578917 4.711893 5.664379 3.905638 1.250084 12 O 2.731115 4.111759 4.764638 2.415275 1.247782 13 H 3.406956 3.869544 4.948002 4.289268 2.664324 14 H 3.870901 3.393117 4.285115 4.950771 4.586871 15 C 4.269020 2.913315 2.597437 4.916199 6.493907 16 C 5.733134 4.373261 3.953391 6.341248 7.956065 17 C 6.635369 5.269913 5.001524 7.355024 8.717255 18 C 7.996488 6.625604 6.282476 8.678770 10.102398 19 C 8.546126 7.185691 6.686551 9.109186 10.768749 20 C 7.870385 6.558758 5.941999 8.315100 10.170514 21 C 6.495250 5.198131 4.583257 6.937188 8.805315 22 H 6.167500 4.974923 4.254875 6.469641 8.505683 23 H 8.559219 7.298174 6.604097 8.908134 10.886508 24 O 9.902131 8.544287 8.018858 10.444185 12.130018 25 C 10.770596 9.396800 8.956251 11.391115 12.919950 26 H 11.764140 10.392405 9.908297 12.349875 13.943955 27 H 10.649206 9.268034 8.823521 11.274487 12.800991 28 H 10.772994 9.417343 9.091623 11.469261 12.806286 29 H 8.734246 7.375477 7.115819 9.475675 10.740479 30 H 6.442706 5.121741 5.039659 7.261925 8.356234 31 H 3.824046 2.573552 2.042239 4.299008 6.147243 32 H 4.181736 2.945992 3.027597 5.000693 6.100475 33 H 4.556578 3.398591 3.729643 5.509137 6.221569 34 O 4.378635 3.118490 2.398995 4.775187 6.741323 35 H 5.096985 3.869652 3.004330 5.372946 7.517051 36 O 4.715171 3.666572 3.758983 5.450595 6.506770 37 H 5.234679 4.216075 4.120994 5.834296 7.101791 11 12 13 14 15 11 O 0.000000 12 O 2.199047 0.000000 13 H 2.413070 3.902443 0.000000 14 H 4.763648 5.665882 2.473692 0.000000 15 C 7.342103 6.973157 5.843350 4.080593 0.000000 16 C 8.776719 8.438027 7.152891 5.146585 1.468842 17 C 9.415424 9.331623 7.550256 5.280874 2.510316 18 C 10.799347 10.700322 8.900502 6.580701 3.791906 19 C 11.559068 11.248926 9.805490 7.598426 4.287846 20 C 11.054945 10.526244 9.513271 7.514473 3.767439 21 C 9.714391 9.143371 8.266539 6.406278 2.487046 22 H 9.491331 8.713861 8.273760 6.669308 2.690383 23 H 11.818658 11.155399 10.387182 8.478639 4.637771 24 O 12.916557 12.601362 11.135814 8.891101 5.649204 25 C 13.626420 13.482112 11.701240 9.341390 6.517445 26 H 14.670727 14.476044 12.766256 10.415582 7.502978 27 H 13.501648 13.372688 11.575707 9.204975 6.478038 28 H 13.433248 13.447951 11.404607 9.001848 6.553868 29 H 11.357153 11.414313 9.338414 6.930809 4.649044 30 H 8.950395 9.078180 6.955547 4.590123 2.740906 31 H 7.107844 6.464405 5.913058 4.531476 1.069891 32 H 6.774907 6.770706 5.074183 3.166039 2.122291 33 H 6.748760 7.038957 4.731011 2.434408 2.133874 34 O 7.705920 7.030433 6.543605 5.084830 2.039447 35 H 8.531235 7.714164 7.432894 5.954681 2.433580 36 O 7.191110 7.097415 5.567157 3.895369 2.096296 37 H 7.854269 7.572634 6.391146 4.845549 2.479634 16 17 18 19 20 16 C 0.000000 17 C 1.394433 0.000000 18 C 2.435102 1.392976 0.000000 19 C 2.819260 2.411497 1.395216 0.000000 20 C 2.431536 2.771260 2.411325 1.398736 0.000000 21 C 1.403151 2.392337 2.777330 2.411888 1.384120 22 H 2.154645 3.379414 3.861998 3.389227 2.133450 23 H 3.415546 3.854630 3.388043 2.144223 1.083408 24 O 4.181630 3.692661 2.445010 1.365177 2.343890 25 C 5.070393 4.229038 2.837346 2.396286 3.654509 26 H 6.040970 5.284031 3.898684 3.265939 4.357402 27 H 5.084443 4.123161 2.798747 2.692879 3.987636 28 H 5.159944 4.189530 2.851617 2.745949 4.054401 29 H 3.402934 2.139895 1.080913 2.160978 3.400022 30 H 2.150816 1.082823 2.130985 3.381798 3.853888 31 H 2.182467 3.446834 4.616238 4.866073 4.062148 32 H 2.937971 3.094262 4.428106 5.375800 5.288250 33 H 2.816839 2.856426 4.176185 5.168277 5.149639 34 O 2.645952 3.440548 4.540455 4.961180 4.438572 35 H 2.616701 3.505277 4.385307 4.550741 3.892445 36 O 2.659575 3.429327 4.501978 4.918912 4.415287 37 H 2.743105 3.676470 4.555663 4.694307 3.999554 21 22 23 24 25 21 C 0.000000 22 H 1.084745 0.000000 23 H 2.151548 2.467460 0.000000 24 O 3.622610 4.476610 2.537002 0.000000 25 C 4.806593 5.753923 3.960179 1.426802 0.000000 26 H 5.622824 6.490502 4.424558 2.016339 1.087289 27 H 4.997747 5.985518 4.423762 2.087194 1.092834 28 H 5.073357 6.061138 4.482800 2.088112 1.093319 29 H 3.858029 4.942726 4.291749 2.736329 2.547034 30 H 3.382429 4.287068 4.937185 4.569014 4.863349 31 H 2.680548 2.433086 4.749387 6.188862 7.204046 32 H 4.237782 4.649850 6.275442 6.691907 7.215995 33 H 4.150864 4.628252 6.157305 6.468822 6.972127 34 O 3.321088 3.402326 5.197593 6.232724 7.061861 35 H 2.886320 2.888730 4.528345 5.744756 6.674138 36 O 3.321750 3.412811 5.171952 6.169130 7.031905 37 H 2.970904 2.891976 4.603979 5.870136 6.866109 26 27 28 29 30 26 H 0.000000 27 H 1.780632 0.000000 28 H 1.780202 1.785834 0.000000 29 H 3.627474 2.332884 2.354157 0.000000 30 H 5.947523 4.628073 4.688493 2.433443 0.000000 31 H 8.130239 7.230208 7.307270 5.554778 3.796398 32 H 8.271976 6.893730 7.193392 4.922805 2.581820 33 H 8.040583 6.865163 6.717008 4.636110 2.293052 34 O 7.996126 6.766470 7.350542 5.330131 3.614094 35 H 7.536169 6.411635 7.081838 5.252055 3.930770 36 O 7.980447 7.262684 6.806787 5.280049 3.613055 37 H 7.740274 7.207342 6.699075 5.426899 4.106653 31 32 33 34 35 31 H 0.000000 32 H 2.895608 0.000000 33 H 2.988028 1.757535 0.000000 34 O 2.197971 2.264414 3.513106 0.000000 35 H 2.444223 3.120444 4.197452 0.965031 0.000000 36 O 2.259039 3.598110 2.427123 4.106762 4.435254 37 H 2.389493 4.316855 3.308268 4.397713 4.530957 36 37 36 O 0.000000 37 H 0.965573 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.220347 -0.717058 -0.541862 2 6 0 1.687755 -0.502284 -0.307824 3 6 0 2.559603 -1.586763 -0.153474 4 6 0 3.921204 -1.396000 -0.002398 5 6 0 4.422045 -0.093994 -0.011508 6 6 0 3.577990 1.008222 -0.160624 7 6 0 2.221770 0.793775 -0.317059 8 1 0 1.567611 1.635488 -0.485419 9 1 0 3.992812 2.005359 -0.172770 10 7 0 5.850402 0.118460 0.131815 11 8 0 6.594747 -0.883689 0.197839 12 8 0 6.272283 1.291550 0.185067 13 1 0 4.594376 -2.231209 0.122921 14 1 0 2.161738 -2.594238 -0.140971 15 6 0 -0.638044 0.368756 0.041032 16 6 0 -2.103814 0.277801 0.068314 17 6 0 -2.796832 -0.807164 -0.467429 18 6 0 -4.186867 -0.884692 -0.420787 19 6 0 -4.918246 0.146936 0.168667 20 6 0 -4.241038 1.247213 0.704616 21 6 0 -2.858963 1.304275 0.655623 22 1 0 -2.351140 2.160359 1.086794 23 1 0 -4.814758 2.044691 1.161395 24 8 0 -6.278590 0.168766 0.281349 25 6 0 -7.022118 -0.894527 -0.312230 26 1 0 -8.069573 -0.643824 -0.163285 27 1 0 -6.813836 -0.972510 -1.382194 28 1 0 -6.803724 -1.849357 0.173519 29 1 0 -4.681657 -1.749071 -0.840793 30 1 0 -2.253378 -1.619992 -0.932695 31 1 0 -0.185019 1.231830 0.482096 32 1 0 0.071554 -0.736778 -1.625818 33 1 0 -0.096806 -1.685892 -0.156203 34 8 0 -0.503958 1.452576 -1.681379 35 1 0 -1.196624 2.113602 -1.560784 36 8 0 -0.371818 -0.486943 1.936120 37 1 0 -0.844457 0.137266 2.501192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1863230 0.0980601 0.0957013 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1565.5079654866 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.03D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.55D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997062 0.076587 -0.001659 -0.000078 Ang= 8.79 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23891052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1393. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2725 2176. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 679. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1785 1084. Error on total polarization charges = 0.02520 SCF Done: E(RB3LYP) = -1012.37182115 A.U. after 18 cycles NFock= 18 Conv=0.13D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210504 0.000367519 0.000722489 2 6 -0.001762170 0.001073293 0.001608129 3 6 0.000544915 -0.001467802 -0.001490713 4 6 -0.001769597 -0.000482637 0.002224502 5 6 0.000443957 -0.000434728 0.000044787 6 6 0.001802395 0.002552990 0.002151153 7 6 0.000841751 0.001183747 0.003998942 8 1 -0.000496970 -0.000020099 -0.001114525 9 1 -0.000056363 -0.000144065 0.000010451 10 7 0.001659177 0.000502173 0.013135892 11 8 -0.015375931 -0.013315361 -0.007503726 12 8 0.014229192 0.012524676 -0.006546921 13 1 -0.000010633 0.000165848 -0.000085443 14 1 0.000094657 0.000149030 -0.000071463 15 6 -0.004056032 0.002140541 -0.002319965 16 6 0.000818583 -0.000253117 -0.000351447 17 6 -0.000149782 0.000627027 -0.000653307 18 6 -0.000340901 -0.000243701 -0.000523041 19 6 0.000765425 -0.000003996 0.000796318 20 6 0.000214445 -0.000062173 0.000821786 21 6 -0.000200381 -0.000369487 -0.000521030 22 1 -0.000161851 0.000212136 0.000024712 23 1 0.000016243 -0.000035676 0.000001051 24 8 -0.000947620 0.000257232 -0.000858609 25 6 0.000466315 0.000036101 -0.000049715 26 1 0.000120923 0.000006458 -0.000113573 27 1 -0.000103241 -0.000045160 -0.000150999 28 1 -0.000156785 0.000030512 0.000075812 29 1 -0.000084737 0.000054839 -0.000012743 30 1 0.000060372 -0.000164530 -0.000283147 31 1 0.003109628 -0.000545235 -0.000590235 32 1 0.000190398 -0.000588009 -0.001709577 33 1 0.000974093 -0.000975294 0.002686464 34 8 -0.000103755 -0.001847999 -0.002393472 35 1 -0.000415088 -0.000124193 -0.000142369 36 8 -0.000517181 -0.001102050 -0.000384472 37 1 0.000146045 0.000341189 -0.000431996 ------------------------------------------------------------------- Cartesian Forces: Max 0.015375931 RMS 0.003246624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021443503 RMS 0.002775053 Search for a saddle point. Step number 18 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03461 -0.00353 0.00137 0.00421 0.00438 Eigenvalues --- 0.00580 0.00964 0.01299 0.01336 0.01444 Eigenvalues --- 0.01591 0.01657 0.01714 0.01864 0.01905 Eigenvalues --- 0.02093 0.02183 0.02252 0.02406 0.02485 Eigenvalues --- 0.02600 0.02611 0.02720 0.02796 0.02835 Eigenvalues --- 0.03135 0.03189 0.03509 0.03720 0.04107 Eigenvalues --- 0.04183 0.04472 0.04948 0.06048 0.07298 Eigenvalues --- 0.07796 0.08486 0.08793 0.08840 0.09045 Eigenvalues --- 0.10113 0.10775 0.10826 0.11073 0.11543 Eigenvalues --- 0.11805 0.11835 0.12073 0.12307 0.12709 Eigenvalues --- 0.13647 0.14735 0.15827 0.17691 0.18212 Eigenvalues --- 0.18550 0.18734 0.19009 0.19158 0.19570 Eigenvalues --- 0.19592 0.20171 0.21636 0.22213 0.22749 Eigenvalues --- 0.23974 0.27098 0.27463 0.29326 0.29698 Eigenvalues --- 0.31113 0.32198 0.32398 0.32731 0.33195 Eigenvalues --- 0.33201 0.33393 0.33779 0.34002 0.34522 Eigenvalues --- 0.34712 0.34914 0.34961 0.35287 0.35313 Eigenvalues --- 0.35566 0.36032 0.38007 0.38720 0.39245 Eigenvalues --- 0.39941 0.41288 0.41883 0.43401 0.44030 Eigenvalues --- 0.45099 0.46449 0.47839 0.48005 0.49472 Eigenvalues --- 0.49516 0.55181 0.91361 1.04480 2.06780 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D8 D12 1 -0.57174 0.51355 0.19975 -0.18598 -0.18178 D16 D47 D15 D11 R37 1 -0.17891 -0.17797 0.17321 0.17034 0.16692 RFO step: Lambda0=3.012430062D-04 Lambda=-4.75824404D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10719930 RMS(Int)= 0.02059094 Iteration 2 RMS(Cart)= 0.02219207 RMS(Int)= 0.00196924 Iteration 3 RMS(Cart)= 0.00171768 RMS(Int)= 0.00091269 Iteration 4 RMS(Cart)= 0.00000396 RMS(Int)= 0.00091268 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83723 0.00628 0.00000 0.01631 0.01631 2.85354 R2 2.83811 0.00477 0.00000 0.00999 0.00999 2.84810 R3 2.06792 -0.00011 0.00000 0.00013 0.00013 2.06805 R4 2.05968 -0.00036 0.00000 -0.00177 -0.00177 2.05791 R5 2.64564 0.00030 0.00000 0.00170 0.00171 2.64735 R6 2.64901 0.00106 0.00000 -0.00156 -0.00155 2.64746 R7 2.61382 0.00127 0.00000 0.00416 0.00415 2.61798 R8 2.04707 0.00018 0.00000 0.00058 0.00058 2.04765 R9 2.63625 -0.00256 0.00000 -0.00917 -0.00918 2.62707 R10 2.04094 0.00004 0.00000 0.00049 0.00049 2.04143 R11 2.63855 -0.00183 0.00000 -0.00910 -0.00911 2.62944 R12 2.74231 -0.00093 0.00000 0.00027 0.00027 2.74257 R13 2.61151 0.00215 0.00000 0.00684 0.00684 2.61835 R14 2.04100 0.00012 0.00000 0.00075 0.00075 2.04175 R15 2.03946 0.00093 0.00000 0.00549 0.00549 2.04495 R16 2.36232 -0.02144 0.00000 -0.05037 -0.05037 2.31194 R17 2.35797 -0.01981 0.00000 -0.04507 -0.04507 2.31290 R18 2.77571 0.00178 0.00000 0.00529 0.00529 2.78100 R19 2.02180 -0.00070 0.00000 0.00209 0.00251 2.02431 R20 3.85400 -0.00021 0.00000 0.11271 0.11271 3.96670 R21 3.96143 0.00042 0.00000 -0.08916 -0.08928 3.87215 R22 2.63510 0.00111 0.00000 0.00283 0.00283 2.63793 R23 2.65157 0.00025 0.00000 0.00243 0.00243 2.65400 R24 2.63234 0.00043 0.00000 0.00177 0.00177 2.63412 R25 2.04624 -0.00022 0.00000 -0.00084 -0.00084 2.04540 R26 2.63658 -0.00027 0.00000 -0.00129 -0.00129 2.63529 R27 2.04263 0.00002 0.00000 -0.00008 -0.00008 2.04255 R28 2.64323 0.00027 0.00000 0.00089 0.00089 2.64412 R29 2.57981 0.00098 0.00000 0.00332 0.00332 2.58314 R30 2.61561 -0.00042 0.00000 -0.00219 -0.00219 2.61342 R31 2.04735 0.00003 0.00000 0.00006 0.00006 2.04741 R32 2.04987 -0.00008 0.00000 -0.00080 -0.00080 2.04907 R33 2.69627 0.00026 0.00000 0.00049 0.00049 2.69676 R34 2.05468 0.00009 0.00000 0.00034 0.00034 2.05502 R35 2.06516 0.00001 0.00000 -0.00006 -0.00006 2.06510 R36 2.06607 -0.00013 0.00000 -0.00048 -0.00048 2.06559 R37 4.26897 -0.00068 0.00000 -0.05132 -0.05141 4.21755 R38 1.82365 0.00036 0.00000 0.00048 0.00048 1.82412 R39 1.82467 -0.00020 0.00000 -0.00132 -0.00132 1.82335 A1 1.97653 0.01358 0.00000 0.06236 0.06250 2.03903 A2 1.86490 -0.00274 0.00000 -0.00714 -0.00728 1.85761 A3 1.93520 -0.00622 0.00000 -0.03298 -0.03283 1.90238 A4 1.89627 -0.00338 0.00000 -0.01637 -0.01665 1.87962 A5 1.91666 -0.00401 0.00000 -0.01652 -0.01619 1.90047 A6 1.87016 0.00235 0.00000 0.00862 0.00826 1.87842 A7 2.11183 -0.00678 0.00000 -0.03485 -0.03485 2.07698 A8 2.09851 0.00965 0.00000 0.04293 0.04290 2.14141 A9 2.07109 -0.00286 0.00000 -0.00844 -0.00844 2.06266 A10 2.11559 0.00181 0.00000 0.00580 0.00580 2.12139 A11 2.08630 -0.00089 0.00000 0.00001 0.00001 2.08631 A12 2.08124 -0.00093 0.00000 -0.00582 -0.00582 2.07542 A13 2.07307 0.00030 0.00000 -0.00086 -0.00088 2.07219 A14 2.11717 -0.00027 0.00000 -0.00236 -0.00236 2.11481 A15 2.09294 -0.00003 0.00000 0.00321 0.00320 2.09614 A16 2.11815 -0.00063 0.00000 -0.00087 -0.00089 2.11726 A17 2.08216 0.00010 0.00000 -0.00007 -0.00006 2.08210 A18 2.08287 0.00053 0.00000 0.00093 0.00094 2.08381 A19 2.07470 0.00110 0.00000 0.00408 0.00406 2.07876 A20 2.09189 -0.00049 0.00000 0.00018 0.00018 2.09207 A21 2.11638 -0.00060 0.00000 -0.00418 -0.00418 2.11220 A22 2.11365 0.00029 0.00000 0.00039 0.00038 2.11404 A23 2.08427 -0.00091 0.00000 -0.00589 -0.00590 2.07838 A24 2.08458 0.00062 0.00000 0.00520 0.00519 2.08977 A25 2.06454 0.00256 0.00000 0.00479 0.00478 2.06933 A26 2.06536 0.00238 0.00000 0.00410 0.00410 2.06945 A27 2.15329 -0.00494 0.00000 -0.00888 -0.00888 2.14441 A28 2.13270 0.00028 0.00000 -0.00146 -0.00193 2.13076 A29 2.09579 0.00017 0.00000 0.00587 0.00525 2.10104 A30 1.58965 0.00369 0.00000 0.01096 0.01096 1.60061 A31 1.55395 -0.00050 0.00000 0.02507 0.02508 1.57903 A32 2.05425 -0.00049 0.00000 -0.00267 -0.00327 2.05098 A33 1.68525 -0.00290 0.00000 -0.03341 -0.03339 1.65186 A34 1.65556 -0.00015 0.00000 0.01486 0.01491 1.67047 A35 1.46221 0.00016 0.00000 -0.03218 -0.03222 1.42999 A36 2.13767 0.00190 0.00000 0.01322 0.01321 2.15087 A37 2.09385 -0.00136 0.00000 -0.01148 -0.01149 2.08236 A38 2.05165 -0.00054 0.00000 -0.00169 -0.00171 2.04995 A39 2.12513 -0.00003 0.00000 -0.00123 -0.00123 2.12390 A40 2.09406 0.00025 0.00000 0.00251 0.00251 2.09658 A41 2.06398 -0.00022 0.00000 -0.00128 -0.00128 2.06271 A42 2.08989 0.00013 0.00000 0.00148 0.00147 2.09136 A43 2.08092 -0.00007 0.00000 -0.00133 -0.00134 2.07958 A44 2.11237 -0.00006 0.00000 -0.00013 -0.00013 2.11224 A45 2.08256 -0.00011 0.00000 -0.00018 -0.00018 2.08238 A46 2.17614 -0.00022 0.00000 -0.00101 -0.00101 2.17513 A47 2.02443 0.00033 0.00000 0.00121 0.00121 2.02564 A48 2.09706 0.00019 0.00000 -0.00024 -0.00025 2.09681 A49 2.07622 -0.00009 0.00000 0.00022 0.00022 2.07645 A50 2.10988 -0.00011 0.00000 0.00005 0.00005 2.10992 A51 2.12004 0.00036 0.00000 0.00187 0.00187 2.12191 A52 2.08491 -0.00031 0.00000 -0.00298 -0.00298 2.08193 A53 2.07822 -0.00005 0.00000 0.00112 0.00112 2.07934 A54 2.06351 0.00021 0.00000 0.00007 0.00007 2.06357 A55 1.84752 0.00012 0.00000 0.00014 0.00014 1.84765 A56 1.94032 0.00004 0.00000 0.00036 0.00036 1.94068 A57 1.94110 -0.00006 0.00000 -0.00032 -0.00032 1.94079 A58 1.91153 -0.00009 0.00000 -0.00090 -0.00090 1.91063 A59 1.91022 -0.00003 0.00000 0.00005 0.00005 1.91026 A60 1.91198 0.00002 0.00000 0.00063 0.00063 1.91261 A61 1.78369 0.00051 0.00000 0.01885 0.01885 1.80253 A62 1.77522 -0.00007 0.00000 0.01439 0.00552 1.78073 A63 1.49602 0.00003 0.00000 0.15132 0.15886 1.65488 A64 3.14360 0.00319 0.00000 0.03603 0.03603 3.17964 A65 2.90463 0.00153 0.00000 -0.00051 -0.00052 2.90411 D1 2.58787 -0.00171 0.00000 0.05018 0.04995 2.63782 D2 -0.61819 -0.00165 0.00000 0.04322 0.04293 -0.57525 D3 -1.60814 0.00031 0.00000 0.06207 0.06212 -1.54602 D4 1.46899 0.00037 0.00000 0.05511 0.05510 1.52409 D5 0.42420 -0.00176 0.00000 0.05083 0.05109 0.47528 D6 -2.78186 -0.00170 0.00000 0.04386 0.04407 -2.73779 D7 -3.01171 0.00123 0.00000 -0.04448 -0.04453 -3.05624 D8 0.09709 -0.00004 0.00000 0.01946 0.01949 0.11658 D9 1.55330 0.00228 0.00000 -0.01167 -0.01171 1.54159 D10 -1.35133 0.00075 0.00000 -0.01116 -0.01119 -1.36252 D11 1.20237 -0.00144 0.00000 -0.06307 -0.06304 1.13933 D12 -1.97201 -0.00272 0.00000 0.00088 0.00098 -1.97103 D13 -0.51581 -0.00040 0.00000 -0.03025 -0.03021 -0.54602 D14 2.86275 -0.00193 0.00000 -0.02974 -0.02969 2.83305 D15 -0.83794 -0.00006 0.00000 -0.05474 -0.05480 -0.89273 D16 2.27086 -0.00134 0.00000 0.00921 0.00923 2.28009 D17 -2.55611 0.00098 0.00000 -0.02193 -0.02197 -2.57808 D18 0.82244 -0.00055 0.00000 -0.02141 -0.02145 0.80099 D19 3.08633 0.00061 0.00000 -0.00329 -0.00311 3.08321 D20 -0.06706 0.00048 0.00000 -0.00403 -0.00388 -0.07094 D21 0.00821 0.00009 0.00000 0.00169 0.00166 0.00986 D22 3.13800 -0.00003 0.00000 0.00094 0.00089 3.13889 D23 -3.09287 0.00001 0.00000 0.00793 0.00804 -3.08483 D24 0.00903 -0.00006 0.00000 -0.00057 -0.00046 0.00857 D25 -0.01425 -0.00009 0.00000 0.00009 0.00009 -0.01416 D26 3.08765 -0.00016 0.00000 -0.00841 -0.00841 3.07924 D27 -0.00476 0.00016 0.00000 0.00300 0.00304 -0.00172 D28 3.13488 -0.00008 0.00000 -0.00512 -0.00510 3.12978 D29 -3.13459 0.00028 0.00000 0.00371 0.00376 -3.13083 D30 0.00505 0.00004 0.00000 -0.00442 -0.00438 0.00067 D31 0.00717 -0.00043 0.00000 -0.00965 -0.00966 -0.00249 D32 -3.13022 -0.00035 0.00000 -0.00732 -0.00733 -3.13755 D33 -3.13249 -0.00019 0.00000 -0.00164 -0.00161 -3.13410 D34 0.01330 -0.00012 0.00000 0.00069 0.00072 0.01402 D35 -0.01304 0.00041 0.00000 0.01132 0.01132 -0.00172 D36 -3.13242 0.00015 0.00000 0.00748 0.00750 -3.12493 D37 3.12435 0.00034 0.00000 0.00899 0.00899 3.13334 D38 0.00497 0.00008 0.00000 0.00515 0.00517 0.01013 D39 0.05640 0.00005 0.00000 0.03301 0.03301 0.08942 D40 -3.08313 -0.00039 0.00000 0.02926 0.02926 -3.05387 D41 -3.08107 0.00012 0.00000 0.03530 0.03530 -3.04577 D42 0.06258 -0.00032 0.00000 0.03154 0.03154 0.09412 D43 0.01659 -0.00013 0.00000 -0.00637 -0.00635 0.01024 D44 -3.08530 -0.00002 0.00000 0.00238 0.00245 -3.08285 D45 3.13565 0.00014 0.00000 -0.00241 -0.00242 3.13323 D46 0.03376 0.00024 0.00000 0.00634 0.00638 0.04013 D47 -0.02286 -0.00138 0.00000 -0.03094 -0.03101 -0.05386 D48 3.11285 -0.00108 0.00000 -0.02224 -0.02230 3.09055 D49 -3.13240 -0.00015 0.00000 -0.09358 -0.09343 3.05735 D50 0.00331 0.00016 0.00000 -0.08489 -0.08473 -0.08142 D51 1.64288 0.00122 0.00000 -0.03959 -0.03962 1.60326 D52 -1.50460 0.00152 0.00000 -0.03089 -0.03092 -1.53551 D53 -1.62719 -0.00072 0.00000 -0.06993 -0.07000 -1.69719 D54 1.50852 -0.00042 0.00000 -0.06123 -0.06130 1.44723 D55 2.90481 0.00029 0.00000 -0.22409 -0.22404 2.68076 D56 0.76527 -0.00026 0.00000 -0.22105 -0.22048 0.54479 D57 -1.28143 0.00003 0.00000 -0.21811 -0.21873 -1.50015 D58 3.08925 0.00032 0.00000 0.37035 0.37055 -2.82338 D59 -1.06057 0.00055 0.00000 0.37164 0.37207 -0.68850 D60 3.12952 0.00037 0.00000 0.00310 0.00315 3.13267 D61 -0.00886 0.00022 0.00000 0.00068 0.00072 -0.00814 D62 -0.00632 0.00008 0.00000 -0.00537 -0.00537 -0.01169 D63 3.13848 -0.00007 0.00000 -0.00779 -0.00780 3.13068 D64 -3.13567 -0.00024 0.00000 0.00001 0.00008 -3.13559 D65 -0.00021 -0.00012 0.00000 0.00095 0.00100 0.00079 D66 0.00033 0.00005 0.00000 0.00834 0.00833 0.00866 D67 3.13578 0.00017 0.00000 0.00928 0.00926 -3.13815 D68 0.00584 -0.00011 0.00000 0.00024 0.00025 0.00609 D69 -3.13184 -0.00018 0.00000 -0.00261 -0.00261 -3.13444 D70 -3.13891 0.00003 0.00000 0.00262 0.00265 -3.13626 D71 0.00660 -0.00003 0.00000 -0.00022 -0.00021 0.00638 D72 0.00074 0.00001 0.00000 0.00217 0.00216 0.00290 D73 -3.12934 -0.00018 0.00000 -0.00056 -0.00056 -3.12990 D74 3.13834 0.00008 0.00000 0.00506 0.00507 -3.13977 D75 0.00827 -0.00011 0.00000 0.00234 0.00235 0.01061 D76 -0.00659 0.00012 0.00000 0.00074 0.00073 -0.00585 D77 -3.14105 -0.00008 0.00000 -0.00451 -0.00451 3.13762 D78 3.12447 0.00029 0.00000 0.00322 0.00322 3.12769 D79 -0.00999 0.00010 0.00000 -0.00204 -0.00203 -0.01202 D80 -0.06883 0.00027 0.00000 0.00522 0.00522 -0.06361 D81 3.08393 0.00009 0.00000 0.00259 0.00259 3.08652 D82 0.00610 -0.00015 0.00000 -0.00615 -0.00615 -0.00005 D83 -3.12938 -0.00027 0.00000 -0.00707 -0.00705 -3.13643 D84 3.14042 0.00004 0.00000 -0.00079 -0.00080 3.13962 D85 0.00494 -0.00008 0.00000 -0.00171 -0.00170 0.00324 D86 -3.07608 -0.00026 0.00000 0.00816 0.00816 -3.06792 D87 -1.00172 -0.00027 0.00000 0.00735 0.00735 -0.99437 D88 1.13391 -0.00026 0.00000 0.00820 0.00820 1.14210 D89 2.17979 -0.00007 0.00000 -0.32732 -0.32260 1.85719 Item Value Threshold Converged? Maximum Force 0.021444 0.000450 NO RMS Force 0.002775 0.000300 NO Maximum Displacement 0.578496 0.001800 NO RMS Displacement 0.111667 0.001200 NO Predicted change in Energy=-3.736564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148671 -0.092093 0.038641 2 6 0 0.143992 -0.084479 1.548643 3 6 0 1.081606 0.705167 2.226806 4 6 0 1.081034 0.805058 3.608573 5 6 0 0.121754 0.102538 4.328897 6 6 0 -0.828097 -0.687576 3.688892 7 6 0 -0.814344 -0.770705 2.305884 8 1 0 -1.581118 -1.337894 1.794623 9 1 0 -1.572660 -1.211377 4.270802 10 7 0 0.106685 0.202330 5.776692 11 8 0 0.881784 0.979127 6.317600 12 8 0 -0.682085 -0.492930 6.403164 13 1 0 1.813664 1.407223 4.125927 14 1 0 1.834246 1.243437 1.662957 15 6 0 -0.335986 -1.349264 -0.636726 16 6 0 -0.281901 -1.522679 -2.097113 17 6 0 0.158084 -0.526244 -2.970129 18 6 0 0.205931 -0.729057 -4.348381 19 6 0 -0.199655 -1.951022 -4.884129 20 6 0 -0.653893 -2.958321 -4.025756 21 6 0 -0.691851 -2.742179 -2.660317 22 1 0 -1.042216 -3.535722 -2.009710 23 1 0 -0.971162 -3.904216 -4.448208 24 8 0 -0.181227 -2.259782 -6.215610 25 6 0 0.208564 -1.243841 -7.138886 26 1 0 0.079335 -1.675993 -8.128400 27 1 0 -0.424657 -0.358419 -7.042553 28 1 0 1.255456 -0.962635 -6.998412 29 1 0 0.559973 0.068695 -4.985974 30 1 0 0.474397 0.433930 -2.583413 31 1 0 -0.762867 -2.144288 -0.059476 32 1 0 -0.503765 0.727820 -0.277117 33 1 0 1.154310 0.132251 -0.313891 34 8 0 -2.321352 -0.667933 -0.619880 35 1 0 -2.720026 -1.128116 -1.368921 36 8 0 1.457000 -2.265197 -0.256085 37 1 0 1.443144 -3.001319 -0.879713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510028 0.000000 3 C 2.508796 1.400916 0.000000 4 C 3.797183 2.431591 1.385373 0.000000 5 C 4.294753 2.786626 2.388151 1.390187 0.000000 6 C 3.825312 2.426799 2.779280 2.424704 1.391439 7 C 2.555055 1.400974 2.403972 2.787918 2.394038 8 H 2.761823 2.146523 3.383930 3.869071 3.375968 9 H 4.703931 3.409831 3.859559 3.398037 2.144945 10 N 5.745753 4.237930 3.715509 2.452219 1.451308 11 O 6.411731 4.941513 4.104824 2.721916 2.302388 12 O 6.431017 4.941216 4.689137 3.550085 2.302894 13 H 4.661122 3.413997 2.153010 1.080280 2.146150 14 H 2.695033 2.152530 1.083572 2.131883 3.367717 15 C 1.507147 2.570194 3.798693 4.967053 5.193714 16 C 2.606418 3.942250 5.051606 6.311165 6.640623 17 C 3.039946 4.540336 5.420093 6.775214 7.326150 18 C 4.433391 5.932470 6.786522 8.150609 8.717442 19 C 5.273577 6.706909 7.698206 9.020096 9.444589 20 C 5.037728 6.322145 7.451687 8.686540 8.931446 21 C 3.874766 5.047509 6.238054 7.417883 7.589696 22 H 4.180016 5.097062 6.359546 7.410510 7.400655 23 H 5.993173 7.196956 8.367561 9.555129 9.710104 24 O 6.627471 8.069779 9.036596 10.368275 10.810134 25 C 7.269595 8.764785 9.606093 10.975749 11.546876 26 H 8.319502 9.807256 10.672618 12.038088 12.583690 27 H 7.109356 8.614352 9.450982 10.819763 11.393899 28 H 7.176555 8.663640 9.376377 10.754687 11.433627 29 H 5.043984 6.549635 7.259573 8.641758 9.325235 30 H 2.694061 4.177535 4.855973 6.232691 6.929229 31 H 2.247673 2.766090 4.092501 5.055017 5.008853 32 H 1.094364 2.100670 2.963705 4.197159 4.690162 33 H 1.088998 2.129964 2.605506 3.980423 4.756316 34 O 2.620354 3.334791 4.644260 5.623678 5.572503 35 H 3.359167 4.219474 5.544600 6.554439 6.485011 36 O 2.553619 3.120347 3.889567 4.950091 5.330208 37 H 3.314006 4.011566 4.849661 5.896129 6.205612 6 7 8 9 10 6 C 0.000000 7 C 1.385572 0.000000 8 H 2.139675 1.082143 0.000000 9 H 1.080445 2.151776 2.479423 0.000000 10 N 2.454518 3.720430 4.591061 2.662043 0.000000 11 O 3.551295 4.693893 5.647282 3.874531 1.223427 12 O 2.725157 4.108814 4.770836 2.419971 1.223933 13 H 3.399718 3.868120 4.949261 4.283135 2.662812 14 H 3.862809 3.388975 4.283143 4.943074 4.581614 15 C 4.403518 3.036858 2.731655 5.062826 6.613269 16 C 5.871421 4.498371 4.107033 6.504868 8.069911 17 C 6.733583 5.370446 5.136776 7.476361 8.777263 18 C 8.103622 6.732157 6.426564 8.813985 10.168305 19 C 8.688379 7.312132 6.847634 9.286818 10.880435 20 C 8.043782 6.700827 6.112475 8.528120 10.327448 21 C 6.674759 5.344611 4.754924 7.152593 8.971673 22 H 6.374311 5.130457 4.426490 6.717796 8.713269 23 H 8.750979 7.447230 6.777241 9.145180 11.071317 24 O 10.049350 8.673756 8.183729 10.630150 12.245824 25 C 10.891505 9.511776 9.111498 11.547935 12.996690 26 H 11.893225 10.511541 10.066669 12.517395 14.031409 27 H 10.744070 9.365635 8.966185 11.403397 12.842500 28 H 10.891984 9.533669 9.246861 11.621330 12.879445 29 H 8.817709 7.467565 7.248397 9.585125 10.773036 30 H 6.503543 5.197809 5.150893 7.340146 8.371392 31 H 4.022006 2.735747 2.181168 4.503044 6.350087 32 H 4.223478 3.002321 3.117687 5.058319 6.107159 33 H 4.541401 3.399139 3.753628 5.501011 6.180423 34 O 4.560232 3.292678 2.612780 4.977413 6.897018 35 H 5.418021 4.154944 3.368847 5.755855 7.798729 36 O 4.824251 3.735799 3.780933 5.548161 6.656308 37 H 5.602151 4.496656 4.366374 6.231113 7.507144 11 12 13 14 15 11 O 0.000000 12 O 2.149409 0.000000 13 H 2.419730 3.876229 0.000000 14 H 4.758439 5.640608 2.468496 0.000000 15 C 7.434179 7.100221 5.907798 4.089076 0.000000 16 C 8.855540 8.571770 7.190407 5.125193 1.471641 17 C 9.436726 9.410931 7.538784 5.235148 2.523141 18 C 10.823022 10.790739 8.886079 6.532865 3.801935 19 C 11.629016 11.391302 9.824072 7.563442 4.291985 20 C 11.173488 10.716405 9.570620 7.497137 3.765058 21 C 9.845173 9.338410 8.339559 6.399765 2.482292 22 H 9.665905 8.953476 8.380620 6.678538 2.676648 23 H 11.965913 11.378608 10.463386 8.468470 4.632345 24 O 12.988529 12.751709 11.152305 8.854744 5.654816 25 C 13.655469 13.592066 11.683344 9.289878 6.525775 26 H 14.709878 14.599513 12.754712 10.366941 7.510289 27 H 13.490349 13.448854 11.526601 9.135343 6.482613 28 H 13.462030 13.549057 11.387658 8.956622 6.569112 29 H 11.344745 11.470423 9.294630 6.871104 4.661471 30 H 8.926994 9.107968 6.910585 4.531682 2.761538 31 H 7.288875 6.670775 6.063773 4.603092 1.071217 32 H 6.743381 6.793245 5.021839 3.081565 2.114650 33 H 6.690900 6.991569 4.666079 2.367483 2.126050 34 O 7.816746 7.213943 6.627768 5.112110 2.099089 35 H 8.746206 8.059899 7.561458 5.963048 2.503730 36 O 7.353220 7.215415 5.728517 4.016908 2.049053 37 H 8.243809 7.990551 6.680491 4.963475 2.440007 16 17 18 19 20 16 C 0.000000 17 C 1.395932 0.000000 18 C 2.436395 1.393915 0.000000 19 C 2.820940 2.412750 1.394534 0.000000 20 C 2.432923 2.772842 2.411017 1.399209 0.000000 21 C 1.404435 2.393479 2.776371 2.411126 1.382962 22 H 2.153616 3.379361 3.860650 3.388726 2.132752 23 H 3.416789 3.856242 3.387794 2.144811 1.083440 24 O 4.185150 3.695055 2.445313 1.366936 2.346663 25 C 5.073242 4.230370 2.837593 2.398058 3.657164 26 H 6.044041 5.285441 3.898880 3.267839 4.360467 27 H 5.082643 4.117328 2.791699 2.691804 3.989123 28 H 5.167190 4.197824 2.859848 2.750355 4.057716 29 H 3.403930 2.139883 1.080870 2.160247 3.399752 30 H 2.153322 1.082377 2.130663 3.381663 3.854966 31 H 2.183962 3.455158 4.619107 4.861258 4.050420 32 H 2.902818 3.043523 4.381934 5.337906 5.259512 33 H 2.825132 2.912333 4.233011 5.201954 5.157439 34 O 2.659354 3.419261 4.504732 4.932720 4.430157 35 H 2.574956 3.348079 4.194956 4.402968 3.831101 36 O 2.639033 3.475224 4.546623 4.925648 4.375696 37 H 2.577639 3.485286 4.327301 4.453905 3.781138 21 22 23 24 25 21 C 0.000000 22 H 1.084322 0.000000 23 H 2.150558 2.467207 0.000000 24 O 3.624025 4.478719 2.540054 0.000000 25 C 4.807635 5.755486 3.963471 1.427064 0.000000 26 H 5.624182 6.492676 4.428582 2.016797 1.087471 27 H 4.995769 5.983824 4.427411 2.087648 1.092804 28 H 5.077190 6.065247 4.484893 2.087923 1.093066 29 H 3.857040 4.941354 4.291572 2.735542 2.545834 30 H 3.384335 4.288052 4.938281 4.569331 4.861885 31 H 2.669623 2.411956 4.733043 6.184628 7.202259 32 H 4.213776 4.633529 6.250777 6.655486 7.174868 33 H 4.144439 4.599408 6.156563 6.506594 7.026281 34 O 3.334839 3.433952 5.191592 6.198896 7.016380 35 H 2.895928 3.003702 4.499696 5.587179 6.471671 36 O 3.259663 3.306889 5.114318 6.180595 7.069280 37 H 2.792116 2.781995 4.402074 5.626745 6.617415 26 27 28 29 30 26 H 0.000000 27 H 1.780189 0.000000 28 H 1.780172 1.786002 0.000000 29 H 3.626264 2.319794 2.365850 0.000000 30 H 5.945985 4.617364 4.696027 2.431670 0.000000 31 H 8.126262 7.215752 7.322483 5.560358 3.814222 32 H 8.231705 6.852540 7.150406 4.872301 2.522335 33 H 8.092705 6.928837 6.774351 4.710163 2.388309 34 O 7.947161 6.704027 7.318885 5.282748 3.589676 35 H 7.336699 6.168570 6.893694 5.027308 3.757568 36 O 8.013643 7.296067 6.869954 5.350099 3.696925 37 H 7.493994 6.960906 6.452127 5.202534 3.954998 31 32 33 34 35 31 H 0.000000 32 H 2.891972 0.000000 33 H 2.987126 1.762176 0.000000 34 O 2.218682 2.317161 3.579685 0.000000 35 H 2.564708 3.090040 4.208574 0.965283 0.000000 36 O 2.231834 3.578155 2.417172 4.118196 4.469777 37 H 2.504750 4.249712 3.197318 4.436624 4.591319 36 37 36 O 0.000000 37 H 0.964873 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.238285 -0.650215 -0.385284 2 6 0 1.721439 -0.425715 -0.211968 3 6 0 2.563403 -1.535296 -0.061998 4 6 0 3.938379 -1.394366 0.032012 5 6 0 4.484782 -0.117428 -0.027079 6 6 0 3.679832 1.007134 -0.180445 7 6 0 2.307195 0.845228 -0.277733 8 1 0 1.676115 1.706874 -0.451907 9 1 0 4.130407 1.987393 -0.239069 10 7 0 5.924129 0.044064 0.065087 11 8 0 6.624401 -0.958616 0.097113 12 8 0 6.384587 1.177356 0.105565 13 1 0 4.581135 -2.253375 0.158404 14 1 0 2.133530 -2.528381 -0.006148 15 6 0 -0.677161 0.439241 0.111241 16 6 0 -2.141775 0.296272 0.097302 17 6 0 -2.796672 -0.819005 -0.427955 18 6 0 -4.186448 -0.925561 -0.415009 19 6 0 -4.955969 0.103537 0.126766 20 6 0 -4.317909 1.234274 0.648399 21 6 0 -2.937893 1.322812 0.631015 22 1 0 -2.460160 2.204288 1.043961 23 1 0 -4.921267 2.032141 1.064583 24 8 0 -6.320821 0.095962 0.201836 25 6 0 -7.022737 -1.003085 -0.377753 26 1 0 -8.079605 -0.769353 -0.272906 27 1 0 -6.777546 -1.114098 -1.436893 28 1 0 -6.802070 -1.935057 0.149055 29 1 0 -4.650507 -1.810579 -0.826921 30 1 0 -2.225693 -1.631019 -0.859412 31 1 0 -0.273843 1.366704 0.464303 32 1 0 0.066074 -0.765323 -1.459865 33 1 0 -0.036829 -1.588024 0.095075 34 8 0 -0.586674 1.441410 -1.730944 35 1 0 -1.420435 1.926951 -1.760372 36 8 0 -0.427585 -0.206633 2.039757 37 1 0 -1.179970 0.199604 2.486823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1888695 0.0961454 0.0940160 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1559.7774236932 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.03D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.67D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999791 0.020432 0.000581 -0.000496 Ang= 2.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 24247947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 691. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1527 10. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-14 for 1530 1527. Error on total polarization charges = 0.02550 SCF Done: E(RB3LYP) = -1012.37318299 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003746326 0.000571254 0.000115480 2 6 -0.000402913 0.000199561 -0.000903623 3 6 0.001733335 -0.001147697 0.000718530 4 6 0.000615889 0.000501357 -0.001234152 5 6 -0.000116202 -0.000704472 -0.003171247 6 6 -0.000772676 -0.000489394 -0.000688674 7 6 -0.000878615 0.001223940 -0.001315266 8 1 0.000480582 -0.000597459 0.000391820 9 1 0.000062773 -0.000120069 -0.000111120 10 7 -0.000320604 -0.000752408 -0.004349676 11 8 0.008342255 0.007858132 0.004080626 12 8 -0.008038137 -0.006993197 0.004617895 13 1 -0.000181079 0.000239483 -0.000129327 14 1 -0.000124612 0.000008957 -0.000167235 15 6 0.006244697 -0.001963471 0.004088903 16 6 -0.001576247 0.000255628 -0.000283507 17 6 0.000383523 -0.000651327 0.000628188 18 6 -0.000210737 0.000056109 0.000069540 19 6 0.000743068 -0.000355497 -0.000309329 20 6 0.000163103 0.000050904 -0.000399041 21 6 0.000147272 -0.000006486 0.000068034 22 1 -0.000236890 0.000021826 0.000020281 23 1 0.000049569 -0.000021303 0.000018789 24 8 -0.001059945 0.000355521 0.000507717 25 6 0.000220392 -0.000051847 -0.000089019 26 1 0.000164082 -0.000022266 0.000013901 27 1 -0.000090968 -0.000071931 -0.000151716 28 1 -0.000031894 0.000126211 0.000155660 29 1 0.000017936 0.000053025 0.000002975 30 1 0.000129713 0.000117872 0.000171846 31 1 0.001279615 0.001261598 -0.000751852 32 1 0.000464690 -0.000008128 -0.001214837 33 1 0.000293971 0.000049067 0.000548506 34 8 -0.002025857 0.000541302 -0.000428506 35 1 0.000666501 -0.000264461 0.000393050 36 8 -0.002051779 0.000811515 -0.001097718 37 1 -0.000337485 -0.000081849 0.000184107 ------------------------------------------------------------------- Cartesian Forces: Max 0.008342255 RMS 0.001956663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012077283 RMS 0.001399124 Search for a saddle point. Step number 19 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03587 0.00076 0.00145 0.00389 0.00423 Eigenvalues --- 0.00580 0.00955 0.01300 0.01335 0.01445 Eigenvalues --- 0.01589 0.01659 0.01714 0.01859 0.01904 Eigenvalues --- 0.02093 0.02183 0.02252 0.02406 0.02491 Eigenvalues --- 0.02600 0.02610 0.02720 0.02795 0.02834 Eigenvalues --- 0.03135 0.03189 0.03499 0.03718 0.04098 Eigenvalues --- 0.04184 0.04480 0.04946 0.06033 0.07289 Eigenvalues --- 0.07797 0.08488 0.08792 0.08835 0.09045 Eigenvalues --- 0.10133 0.10776 0.10826 0.11073 0.11542 Eigenvalues --- 0.11806 0.11837 0.12060 0.12303 0.12709 Eigenvalues --- 0.13647 0.14735 0.15827 0.17691 0.18214 Eigenvalues --- 0.18553 0.18734 0.19010 0.19156 0.19570 Eigenvalues --- 0.19597 0.20171 0.21636 0.22214 0.22780 Eigenvalues --- 0.23974 0.27103 0.27463 0.29325 0.29702 Eigenvalues --- 0.31142 0.32259 0.32641 0.33146 0.33196 Eigenvalues --- 0.33282 0.33454 0.33779 0.34002 0.34523 Eigenvalues --- 0.34712 0.34914 0.34962 0.35287 0.35314 Eigenvalues --- 0.35568 0.36032 0.38009 0.38720 0.39246 Eigenvalues --- 0.39939 0.41288 0.42054 0.43402 0.44031 Eigenvalues --- 0.45124 0.46448 0.47964 0.48007 0.49473 Eigenvalues --- 0.49516 0.55770 0.91360 1.04480 2.06856 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D8 D12 1 -0.57653 0.51547 0.20541 -0.18494 -0.17850 D15 D16 D11 D49 R37 1 0.17789 -0.17625 0.17564 0.17316 0.17150 RFO step: Lambda0=3.088751190D-04 Lambda=-1.75006621D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08418268 RMS(Int)= 0.00264500 Iteration 2 RMS(Cart)= 0.00480851 RMS(Int)= 0.00007655 Iteration 3 RMS(Cart)= 0.00001068 RMS(Int)= 0.00007631 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85354 -0.00226 0.00000 -0.00372 -0.00372 2.84981 R2 2.84810 -0.00225 0.00000 -0.00440 -0.00440 2.84369 R3 2.06805 0.00007 0.00000 -0.00053 -0.00053 2.06752 R4 2.05791 0.00010 0.00000 0.00085 0.00085 2.05876 R5 2.64735 0.00013 0.00000 0.00052 0.00054 2.64789 R6 2.64746 -0.00065 0.00000 -0.00029 -0.00026 2.64720 R7 2.61798 -0.00046 0.00000 -0.00178 -0.00179 2.61619 R8 2.04765 0.00000 0.00000 -0.00037 -0.00037 2.04728 R9 2.62707 0.00150 0.00000 0.00516 0.00513 2.63220 R10 2.04143 -0.00005 0.00000 -0.00031 -0.00031 2.04112 R11 2.62944 0.00077 0.00000 0.00396 0.00395 2.63339 R12 2.74257 0.00435 0.00000 -0.01273 -0.01273 2.72985 R13 2.61835 -0.00054 0.00000 -0.00182 -0.00181 2.61654 R14 2.04175 -0.00004 0.00000 -0.00024 -0.00024 2.04151 R15 2.04495 -0.00021 0.00000 -0.00033 -0.00033 2.04462 R16 2.31194 0.01208 0.00000 0.02282 0.02282 2.33476 R17 2.31290 0.01152 0.00000 0.02150 0.02150 2.33440 R18 2.78100 -0.00045 0.00000 0.00077 0.00077 2.78177 R19 2.02431 -0.00136 0.00000 -0.00543 -0.00540 2.01891 R20 3.96670 0.00137 0.00000 -0.05872 -0.05872 3.90798 R21 3.87215 -0.00149 0.00000 0.04330 0.04331 3.91546 R22 2.63793 -0.00076 0.00000 -0.00182 -0.00182 2.63610 R23 2.65400 0.00003 0.00000 -0.00028 -0.00028 2.65372 R24 2.63412 -0.00014 0.00000 0.00007 0.00007 2.63419 R25 2.04540 0.00021 0.00000 0.00053 0.00053 2.04593 R26 2.63529 -0.00003 0.00000 -0.00039 -0.00039 2.63489 R27 2.04255 0.00004 0.00000 0.00029 0.00029 2.04284 R28 2.64412 -0.00008 0.00000 -0.00027 -0.00027 2.64386 R29 2.58314 -0.00052 0.00000 -0.00184 -0.00184 2.58130 R30 2.61342 0.00030 0.00000 0.00093 0.00093 2.61435 R31 2.04741 -0.00000 0.00000 0.00003 0.00003 2.04744 R32 2.04907 0.00007 0.00000 0.00037 0.00037 2.04945 R33 2.69676 0.00011 0.00000 0.00038 0.00038 2.69714 R34 2.05502 -0.00002 0.00000 -0.00014 -0.00014 2.05489 R35 2.06510 -0.00001 0.00000 0.00013 0.00013 2.06523 R36 2.06559 0.00002 0.00000 0.00005 0.00005 2.06564 R37 4.21755 -0.00125 0.00000 -0.01585 -0.01588 4.20168 R38 1.82412 -0.00045 0.00000 -0.00113 -0.00113 1.82299 R39 1.82335 -0.00005 0.00000 -0.00011 -0.00011 1.82324 A1 2.03903 -0.00406 0.00000 -0.01688 -0.01700 2.02203 A2 1.85761 0.00175 0.00000 0.02485 0.02493 1.88254 A3 1.90238 0.00111 0.00000 -0.00661 -0.00687 1.89551 A4 1.87962 0.00111 0.00000 0.01051 0.01060 1.89022 A5 1.90047 0.00095 0.00000 -0.00650 -0.00673 1.89374 A6 1.87842 -0.00069 0.00000 -0.00371 -0.00365 1.87477 A7 2.07698 0.00144 0.00000 0.00787 0.00770 2.08468 A8 2.14141 -0.00228 0.00000 -0.00862 -0.00881 2.13261 A9 2.06266 0.00087 0.00000 0.00266 0.00259 2.06525 A10 2.12139 -0.00050 0.00000 -0.00167 -0.00164 2.11975 A11 2.08631 0.00006 0.00000 -0.00165 -0.00167 2.08465 A12 2.07542 0.00044 0.00000 0.00335 0.00333 2.07875 A13 2.07219 -0.00002 0.00000 0.00120 0.00119 2.07338 A14 2.11481 -0.00009 0.00000 -0.00042 -0.00042 2.11439 A15 2.09614 0.00011 0.00000 -0.00079 -0.00078 2.09536 A16 2.11726 -0.00020 0.00000 -0.00217 -0.00219 2.11507 A17 2.08210 0.00029 0.00000 0.00117 0.00118 2.08327 A18 2.08381 -0.00010 0.00000 0.00102 0.00103 2.08483 A19 2.07876 -0.00017 0.00000 0.00044 0.00045 2.07921 A20 2.09207 0.00020 0.00000 -0.00008 -0.00011 2.09197 A21 2.11220 -0.00003 0.00000 -0.00022 -0.00024 2.11196 A22 2.11404 0.00002 0.00000 -0.00046 -0.00045 2.11358 A23 2.07838 0.00031 0.00000 -0.00328 -0.00337 2.07500 A24 2.08977 -0.00030 0.00000 0.00460 0.00451 2.09428 A25 2.06933 -0.00105 0.00000 -0.00113 -0.00113 2.06819 A26 2.06945 -0.00118 0.00000 -0.00116 -0.00116 2.06829 A27 2.14441 0.00224 0.00000 0.00230 0.00230 2.14671 A28 2.13076 -0.00013 0.00000 -0.00002 -0.00022 2.13055 A29 2.10104 -0.00013 0.00000 -0.00509 -0.00549 2.09555 A30 1.60061 0.00008 0.00000 0.01199 0.01206 1.61267 A31 1.57903 0.00067 0.00000 0.00521 0.00515 1.58418 A32 2.05098 0.00023 0.00000 0.00638 0.00597 2.05695 A33 1.65186 -0.00051 0.00000 -0.00555 -0.00558 1.64627 A34 1.67047 -0.00035 0.00000 -0.02022 -0.02017 1.65031 A35 1.42999 -0.00024 0.00000 0.03563 0.03570 1.46569 A36 2.15087 -0.00141 0.00000 -0.00798 -0.00798 2.14289 A37 2.08236 0.00119 0.00000 0.00762 0.00762 2.08998 A38 2.04995 0.00022 0.00000 0.00036 0.00035 2.05030 A39 2.12390 0.00011 0.00000 0.00095 0.00094 2.12484 A40 2.09658 -0.00016 0.00000 -0.00063 -0.00063 2.09595 A41 2.06271 0.00004 0.00000 -0.00032 -0.00031 2.06239 A42 2.09136 -0.00004 0.00000 -0.00063 -0.00064 2.09073 A43 2.07958 -0.00002 0.00000 0.00035 0.00035 2.07993 A44 2.11224 0.00006 0.00000 0.00028 0.00028 2.11253 A45 2.08238 0.00001 0.00000 -0.00011 -0.00012 2.08226 A46 2.17513 0.00003 0.00000 0.00005 0.00005 2.17518 A47 2.02564 -0.00003 0.00000 0.00008 0.00008 2.02573 A48 2.09681 -0.00005 0.00000 0.00055 0.00055 2.09736 A49 2.07645 0.00004 0.00000 -0.00017 -0.00017 2.07628 A50 2.10992 0.00001 0.00000 -0.00038 -0.00038 2.10954 A51 2.12191 -0.00025 0.00000 -0.00101 -0.00102 2.12089 A52 2.08193 0.00013 0.00000 0.00118 0.00118 2.08311 A53 2.07934 0.00012 0.00000 -0.00014 -0.00015 2.07919 A54 2.06357 -0.00000 0.00000 -0.00102 -0.00102 2.06255 A55 1.84765 0.00005 0.00000 0.00038 0.00038 1.84803 A56 1.94068 0.00004 0.00000 -0.00053 -0.00053 1.94015 A57 1.94079 -0.00006 0.00000 0.00038 0.00038 1.94116 A58 1.91063 -0.00004 0.00000 0.00074 0.00074 1.91137 A59 1.91026 0.00001 0.00000 -0.00043 -0.00043 1.90984 A60 1.91261 -0.00001 0.00000 -0.00049 -0.00049 1.91212 A61 1.80253 -0.00114 0.00000 -0.02841 -0.02841 1.77412 A62 1.78073 -0.00022 0.00000 -0.00860 -0.00867 1.77207 A63 1.65488 -0.00016 0.00000 -0.02179 -0.02159 1.63329 A64 3.17964 0.00075 0.00000 0.01719 0.01721 3.19685 A65 2.90411 0.00056 0.00000 0.01961 0.01960 2.92371 D1 2.63782 -0.00122 0.00000 -0.12114 -0.12106 2.51676 D2 -0.57525 -0.00068 0.00000 -0.08905 -0.08901 -0.66426 D3 -1.54602 -0.00104 0.00000 -0.09951 -0.09950 -1.64553 D4 1.52409 -0.00051 0.00000 -0.06742 -0.06745 1.45664 D5 0.47528 -0.00038 0.00000 -0.09406 -0.09409 0.38119 D6 -2.73779 0.00015 0.00000 -0.06197 -0.06204 -2.79983 D7 -3.05624 -0.00021 0.00000 -0.02882 -0.02890 -3.08514 D8 0.11658 0.00057 0.00000 -0.07853 -0.07848 0.03810 D9 1.54159 0.00035 0.00000 -0.02984 -0.02992 1.51167 D10 -1.36252 -0.00021 0.00000 -0.04945 -0.04952 -1.41204 D11 1.13933 -0.00068 0.00000 -0.05804 -0.05808 1.08125 D12 -1.97103 0.00010 0.00000 -0.10775 -0.10766 -2.07869 D13 -0.54602 -0.00012 0.00000 -0.05907 -0.05910 -0.60512 D14 2.83305 -0.00068 0.00000 -0.07867 -0.07870 2.75435 D15 -0.89273 -0.00096 0.00000 -0.05592 -0.05591 -0.94864 D16 2.28009 -0.00018 0.00000 -0.10563 -0.10549 2.17461 D17 -2.57808 -0.00040 0.00000 -0.05694 -0.05693 -2.63501 D18 0.80099 -0.00096 0.00000 -0.07655 -0.07653 0.72446 D19 3.08321 0.00026 0.00000 0.02650 0.02664 3.10985 D20 -0.07094 0.00035 0.00000 0.02975 0.02987 -0.04107 D21 0.00986 -0.00012 0.00000 -0.00366 -0.00369 0.00617 D22 3.13889 -0.00003 0.00000 -0.00041 -0.00046 3.13843 D23 -3.08483 -0.00052 0.00000 -0.03376 -0.03363 -3.11846 D24 0.00857 -0.00001 0.00000 -0.01280 -0.01274 -0.00416 D25 -0.01416 0.00003 0.00000 -0.00171 -0.00171 -0.01588 D26 3.07924 0.00055 0.00000 0.01925 0.01918 3.09842 D27 -0.00172 0.00018 0.00000 0.00835 0.00839 0.00667 D28 3.12978 0.00015 0.00000 0.00707 0.00708 3.13686 D29 -3.13083 0.00010 0.00000 0.00515 0.00520 -3.12562 D30 0.00067 0.00006 0.00000 0.00388 0.00390 0.00457 D31 -0.00249 -0.00016 0.00000 -0.00784 -0.00785 -0.01034 D32 -3.13755 -0.00023 0.00000 -0.01113 -0.01115 3.13448 D33 -3.13410 -0.00013 0.00000 -0.00658 -0.00656 -3.14066 D34 0.01402 -0.00019 0.00000 -0.00987 -0.00986 0.00416 D35 -0.00172 0.00008 0.00000 0.00267 0.00265 0.00092 D36 -3.12493 -0.00018 0.00000 -0.00559 -0.00560 -3.13053 D37 3.13334 0.00015 0.00000 0.00597 0.00595 3.13929 D38 0.01013 -0.00011 0.00000 -0.00229 -0.00230 0.00784 D39 0.08942 -0.00024 0.00000 -0.01237 -0.01236 0.07706 D40 -3.05387 -0.00013 0.00000 -0.01095 -0.01095 -3.06482 D41 -3.04577 -0.00030 0.00000 -0.01559 -0.01559 -3.06137 D42 0.09412 -0.00020 0.00000 -0.01417 -0.01418 0.07995 D43 0.01024 -0.00002 0.00000 0.00217 0.00219 0.01244 D44 -3.08285 -0.00056 0.00000 -0.01871 -0.01871 -3.10156 D45 3.13323 0.00024 0.00000 0.01053 0.01054 -3.13942 D46 0.04013 -0.00029 0.00000 -0.01035 -0.01036 0.02977 D47 -0.05386 0.00060 0.00000 0.02355 0.02349 -0.03038 D48 3.09055 0.00058 0.00000 0.02710 0.02704 3.11759 D49 3.05735 -0.00016 0.00000 0.07171 0.07182 3.12917 D50 -0.08142 -0.00018 0.00000 0.07526 0.07537 -0.00605 D51 1.60326 0.00036 0.00000 0.03425 0.03423 1.63749 D52 -1.53551 0.00034 0.00000 0.03781 0.03778 -1.49773 D53 -1.69719 0.00004 0.00000 0.03021 0.03019 -1.66700 D54 1.44723 0.00003 0.00000 0.03377 0.03374 1.48097 D55 2.68076 0.00015 0.00000 0.13647 0.13621 2.81698 D56 0.54479 0.00031 0.00000 0.13559 0.13555 0.68034 D57 -1.50015 0.00002 0.00000 0.12782 0.12811 -1.37204 D58 -2.82338 -0.00025 0.00000 -0.03583 -0.03588 -2.85927 D59 -0.68850 -0.00032 0.00000 -0.03668 -0.03692 -0.72542 D60 3.13267 0.00019 0.00000 0.01342 0.01341 -3.13710 D61 -0.00814 0.00007 0.00000 0.01257 0.01256 0.00443 D62 -0.01169 0.00021 0.00000 0.00994 0.00994 -0.00175 D63 3.13068 0.00009 0.00000 0.00909 0.00910 3.13978 D64 -3.13559 -0.00013 0.00000 -0.01048 -0.01049 3.13710 D65 0.00079 0.00006 0.00000 -0.00259 -0.00260 -0.00182 D66 0.00866 -0.00015 0.00000 -0.00712 -0.00711 0.00155 D67 -3.13815 0.00005 0.00000 0.00077 0.00078 -3.13737 D68 0.00609 -0.00011 0.00000 -0.00472 -0.00472 0.00138 D69 -3.13444 -0.00015 0.00000 -0.00413 -0.00413 -3.13858 D70 -3.13626 0.00001 0.00000 -0.00389 -0.00389 -3.14015 D71 0.00638 -0.00003 0.00000 -0.00330 -0.00330 0.00308 D72 0.00290 -0.00006 0.00000 -0.00363 -0.00363 -0.00074 D73 -3.12990 -0.00019 0.00000 -0.00568 -0.00568 -3.13558 D74 -3.13977 -0.00002 0.00000 -0.00423 -0.00423 3.13918 D75 0.01061 -0.00015 0.00000 -0.00627 -0.00627 0.00434 D76 -0.00585 0.00013 0.00000 0.00640 0.00641 0.00055 D77 3.13762 0.00000 0.00000 0.00262 0.00262 3.14025 D78 3.12769 0.00024 0.00000 0.00828 0.00828 3.13596 D79 -0.01202 0.00012 0.00000 0.00449 0.00449 -0.00753 D80 -0.06361 0.00012 0.00000 -0.01583 -0.01583 -0.07944 D81 3.08652 -0.00001 0.00000 -0.01781 -0.01781 3.06871 D82 -0.00005 -0.00002 0.00000 -0.00093 -0.00094 -0.00099 D83 -3.13643 -0.00021 0.00000 -0.00881 -0.00881 3.13794 D84 3.13962 0.00011 0.00000 0.00292 0.00292 -3.14064 D85 0.00324 -0.00009 0.00000 -0.00496 -0.00496 -0.00172 D86 -3.06792 -0.00035 0.00000 -0.00053 -0.00053 -3.06845 D87 -0.99437 -0.00034 0.00000 0.00030 0.00030 -0.99407 D88 1.14210 -0.00037 0.00000 -0.00044 -0.00044 1.14166 D89 1.85719 -0.00008 0.00000 0.02307 0.02284 1.88003 Item Value Threshold Converged? Maximum Force 0.012077 0.000450 NO RMS Force 0.001399 0.000300 NO Maximum Displacement 0.398529 0.001800 NO RMS Displacement 0.085518 0.001200 NO Predicted change in Energy=-8.871692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158615 -0.051451 0.024872 2 6 0 0.124586 -0.033391 1.532437 3 6 0 1.118630 0.660041 2.235569 4 6 0 1.106796 0.735035 3.617912 5 6 0 0.084042 0.096912 4.315731 6 6 0 -0.922088 -0.597277 3.646610 7 6 0 -0.898586 -0.650963 2.263236 8 1 0 -1.692746 -1.154350 1.727921 9 1 0 -1.710806 -1.075782 4.208791 10 7 0 0.064723 0.159803 5.758804 11 8 0 0.914773 0.850745 6.330192 12 8 0 -0.801105 -0.479434 6.365202 13 1 0 1.878000 1.267282 4.155135 14 1 0 1.920063 1.141889 1.688550 15 6 0 -0.290767 -1.331461 -0.626362 16 6 0 -0.246641 -1.523659 -2.085143 17 6 0 0.178088 -0.528432 -2.965518 18 6 0 0.206245 -0.732072 -4.344227 19 6 0 -0.199447 -1.957259 -4.871934 20 6 0 -0.629457 -2.967612 -4.004944 21 6 0 -0.651035 -2.749098 -2.639026 22 1 0 -0.990720 -3.542859 -1.982718 23 1 0 -0.944664 -3.917017 -4.421058 24 8 0 -0.205584 -2.265435 -6.202667 25 6 0 0.137469 -1.239413 -7.133622 26 1 0 -0.004091 -1.673524 -8.120508 27 1 0 -0.514675 -0.369784 -7.020375 28 1 0 1.180138 -0.932428 -7.017652 29 1 0 0.545715 0.067187 -4.988090 30 1 0 0.497506 0.433245 -2.584335 31 1 0 -0.640554 -2.143217 -0.026284 32 1 0 -0.480907 0.760055 -0.334974 33 1 0 1.174988 0.164738 -0.302460 34 8 0 -2.274421 -0.747176 -0.605989 35 1 0 -2.658585 -1.339008 -1.263838 36 8 0 1.566584 -2.186534 -0.291453 37 1 0 1.540687 -2.944000 -0.888482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508057 0.000000 3 C 2.512972 1.401202 0.000000 4 C 3.798360 2.429901 1.384426 0.000000 5 C 4.294070 2.786637 2.390515 1.392903 0.000000 6 C 3.818746 2.425534 2.781441 2.427396 1.393528 7 C 2.547029 1.400836 2.405963 2.788852 2.395331 8 H 2.746688 2.144168 3.384310 3.870307 3.379259 9 H 4.695653 3.408535 3.861657 3.401040 2.146655 10 N 5.738590 4.231204 3.711354 2.449537 1.444573 11 O 6.414264 4.942119 4.104127 2.721530 2.305739 12 O 6.426819 4.940796 4.694428 3.558458 2.305643 13 H 4.664163 3.412441 2.151771 1.080117 2.147986 14 H 2.700848 2.151602 1.083375 2.132926 3.371206 15 C 1.504818 2.553022 3.760736 4.923155 5.158005 16 C 2.604572 3.930089 5.030016 6.281587 6.611111 17 C 3.028255 4.525432 5.417416 6.767599 7.308658 18 C 4.422052 5.918615 6.787057 8.146106 8.700403 19 C 5.266785 6.694941 7.687924 9.001788 9.418767 20 C 5.036315 6.311959 7.426956 8.650555 8.895730 21 C 3.876750 5.037634 6.206095 7.374173 7.550414 22 H 4.188236 5.090834 6.317252 7.353027 7.353469 23 H 5.993841 7.188182 8.337705 9.511841 9.669610 24 O 6.619412 8.057473 9.028608 10.352242 10.784306 25 C 7.256427 8.749585 9.610012 10.974220 11.527198 26 H 8.306914 9.792138 10.674941 12.034357 12.561937 27 H 7.084501 8.583263 9.455195 10.817714 11.361494 28 H 7.170549 8.661783 9.389453 10.765734 11.432696 29 H 5.029286 6.534887 7.270554 8.650093 9.315316 30 H 2.675395 4.159884 4.865049 6.239405 6.920620 31 H 2.239815 2.732474 4.008611 4.961626 4.939262 32 H 1.094084 2.117405 3.029227 4.259899 4.731594 33 H 1.089449 2.123546 2.586521 3.962222 4.745782 34 O 2.608003 3.292049 4.644082 5.609894 5.522513 35 H 3.354876 4.155699 5.523531 6.504708 6.380866 36 O 2.577017 3.168905 3.832687 4.902051 5.351467 37 H 3.333344 4.042009 4.788208 5.833622 6.201032 6 7 8 9 10 6 C 0.000000 7 C 1.384615 0.000000 8 H 2.141404 1.081966 0.000000 9 H 1.080320 2.150664 2.482179 0.000000 10 N 2.451190 3.715415 4.589522 2.661149 0.000000 11 O 3.559837 4.699311 5.656895 3.886581 1.235504 12 O 2.723833 4.106708 4.770211 2.415222 1.235313 13 H 3.402304 3.868899 4.950343 4.286299 2.662000 14 H 3.864779 3.389596 4.280964 4.944986 4.579711 15 C 4.381311 3.030231 2.745826 5.045848 6.566628 16 C 5.845289 4.482748 4.094761 6.477498 8.028606 17 C 6.703384 5.339860 5.091185 7.438966 8.752161 18 C 8.071231 6.699686 6.376164 8.771963 10.143309 19 C 8.656636 7.287376 6.814154 9.247744 10.842709 20 C 8.015634 6.688002 6.106082 8.497869 10.275864 21 C 6.649287 5.338129 4.764306 7.128513 8.916141 22 H 6.353778 5.138061 4.468406 6.703713 8.646088 23 H 8.724016 7.439692 6.782470 9.117778 11.012217 24 O 10.015207 8.646287 8.144960 10.586756 12.207851 25 C 10.851193 9.472097 9.048970 11.493181 12.968336 26 H 11.851839 10.472244 10.005631 12.461211 14.000041 27 H 10.677185 9.295799 8.862058 11.314739 12.803264 28 H 10.874656 9.514998 9.208026 11.593581 12.871478 29 H 8.783735 7.428558 7.183848 9.538390 10.758052 30 H 6.473167 5.159799 5.090502 7.300709 8.358830 31 H 3.994915 2.745051 2.272048 4.496745 6.266464 32 H 4.229657 2.985988 3.064154 5.052598 6.147533 33 H 4.535807 3.398216 3.753177 5.497097 6.162113 34 O 4.464960 3.183493 2.439523 4.858780 6.841403 35 H 5.260996 4.001406 3.149217 5.560327 7.679866 36 O 4.922150 3.868007 3.970706 5.676905 6.660818 37 H 5.669165 4.597978 4.528079 6.328083 7.483213 11 12 13 14 15 11 O 0.000000 12 O 2.171367 0.000000 13 H 2.414991 3.887546 0.000000 14 H 4.758173 5.648408 2.470129 0.000000 15 C 7.389790 7.061754 5.858305 4.045250 0.000000 16 C 8.820688 8.532653 7.158528 5.102990 1.472049 17 C 9.426296 9.382087 7.537771 5.242594 2.517207 18 C 10.814367 10.759667 8.889957 6.545479 3.798527 19 C 11.602327 11.349853 9.808232 7.558901 4.292416 20 C 11.125625 10.665853 9.529352 7.470202 3.769153 21 C 9.790684 9.287089 8.287820 6.362251 2.488032 22 H 9.593702 8.894284 8.309046 6.625536 2.686990 23 H 11.907075 11.321705 10.411315 8.433653 4.638146 24 O 12.962959 12.708098 11.140263 8.854351 5.654620 25 C 13.647242 13.552738 11.693973 9.310153 6.521985 26 H 14.698264 14.556678 12.762524 10.384919 7.507424 27 H 13.482234 13.389089 11.545427 9.168340 6.469803 28 H 13.469040 13.536295 11.408633 8.980436 6.570492 29 H 11.351373 11.445958 9.317391 6.900821 4.656242 30 H 8.934047 9.089201 6.929779 4.558880 2.751222 31 H 7.196363 6.606440 5.954736 4.504368 1.068359 32 H 6.810329 6.821379 5.097333 3.163084 2.120259 33 H 6.673109 6.984097 4.645426 2.339675 2.119425 34 O 7.799673 7.130206 6.630908 5.140736 2.068015 35 H 8.673707 7.898819 7.532504 5.986272 2.452140 36 O 7.314103 7.268507 5.638969 3.888928 2.071971 37 H 8.179310 8.010868 6.579267 4.845566 2.454224 16 17 18 19 20 16 C 0.000000 17 C 1.394966 0.000000 18 C 2.436221 1.393951 0.000000 19 C 2.820716 2.412157 1.394326 0.000000 20 C 2.432525 2.771666 2.410632 1.399068 0.000000 21 C 1.404286 2.392780 2.776874 2.411808 1.383454 22 H 2.154371 3.379168 3.861344 3.389367 2.133265 23 H 3.416416 3.855085 3.387384 2.144595 1.083457 24 O 4.184007 3.693713 2.444300 1.365965 2.345784 25 C 5.071042 4.228502 2.835991 2.396674 3.655608 26 H 6.042096 5.283782 3.897547 3.266788 4.359313 27 H 5.075409 4.116668 2.795129 2.689841 3.981797 28 H 5.168645 4.193698 2.852334 2.749116 4.061159 29 H 3.403780 2.140259 1.081025 2.160357 3.399648 30 H 2.152306 1.082660 2.130732 3.381326 3.854089 31 H 2.185845 3.452072 4.620933 4.869237 4.063186 32 H 2.886750 3.002371 4.332751 5.295943 5.233186 33 H 2.837195 2.926802 4.251895 5.222263 5.174555 34 O 2.627302 3.410283 4.486464 4.895723 4.380541 35 H 2.554626 3.405799 4.250226 4.409983 3.779335 36 O 2.635243 3.439163 4.515634 4.914492 4.384369 37 H 2.577578 3.464927 4.314572 4.457534 3.797686 21 22 23 24 25 21 C 0.000000 22 H 1.084520 0.000000 23 H 2.150789 2.467310 0.000000 24 O 3.623795 4.478417 2.539309 0.000000 25 C 4.806483 5.754171 3.962143 1.427265 0.000000 26 H 5.623348 6.491558 4.427626 2.017195 1.087400 27 H 4.987579 5.972689 4.418619 2.087505 1.092873 28 H 5.081913 6.072687 4.490529 2.088380 1.093090 29 H 3.857690 4.942199 4.291461 2.735100 2.545029 30 H 3.383703 4.287909 4.937428 4.568319 4.860393 31 H 2.682093 2.430894 4.748988 6.192886 7.206693 32 H 4.201399 4.635734 6.227853 6.607511 7.113499 33 H 4.157444 4.610838 6.173856 6.528718 7.050734 34 O 3.282730 3.370329 5.135261 6.156947 6.976353 35 H 2.812428 2.855787 4.421730 5.591736 6.502476 36 O 3.278019 3.352581 5.133671 6.171648 7.053699 37 H 2.811768 2.822057 4.427508 5.634755 6.623927 26 27 28 29 30 26 H 0.000000 27 H 1.780654 0.000000 28 H 1.779863 1.785768 0.000000 29 H 3.625522 2.333571 2.349647 0.000000 30 H 5.944686 4.620370 4.688854 2.431946 0.000000 31 H 8.132783 7.216523 7.325308 5.559913 3.804860 32 H 8.170936 6.780284 7.090962 4.815133 2.474615 33 H 8.117347 6.947737 6.804234 4.728703 2.395419 34 O 7.904462 6.662092 7.285445 5.274388 3.604279 35 H 7.360174 6.218799 6.928742 5.110281 3.852986 36 O 8.001519 7.273967 6.853019 5.308468 3.641905 37 H 7.503509 6.960690 6.460893 5.183050 3.920450 31 32 33 34 35 31 H 0.000000 32 H 2.923998 0.000000 33 H 2.949427 1.759957 0.000000 34 O 2.225873 2.358364 3.580801 0.000000 35 H 2.500148 3.164037 4.228685 0.964683 0.000000 36 O 2.223431 3.588384 2.383683 4.113879 4.417678 37 H 2.478397 4.255965 3.184558 4.411450 4.511183 36 37 36 O 0.000000 37 H 0.964816 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.234166 -0.654024 -0.462984 2 6 0 1.716701 -0.432339 -0.298107 3 6 0 2.563016 -1.535542 -0.124730 4 6 0 3.933925 -1.382830 -0.006725 5 6 0 4.472643 -0.099224 -0.054872 6 6 0 3.659266 1.018560 -0.230646 7 6 0 2.291662 0.843659 -0.358030 8 1 0 1.651021 1.698003 -0.532173 9 1 0 4.100879 2.003492 -0.275100 10 7 0 5.900697 0.074979 0.075906 11 8 0 6.613559 -0.931798 0.144453 12 8 0 6.353433 1.223714 0.113796 13 1 0 4.581303 -2.236382 0.131120 14 1 0 2.137241 -2.530397 -0.072967 15 6 0 -0.658081 0.384238 0.161823 16 6 0 -2.125327 0.266709 0.144335 17 6 0 -2.791036 -0.789051 -0.478670 18 6 0 -4.182238 -0.876192 -0.486592 19 6 0 -4.941765 0.111497 0.139294 20 6 0 -4.292184 1.178725 0.768945 21 6 0 -2.910565 1.249957 0.767748 22 1 0 -2.424653 2.086467 1.257976 23 1 0 -4.887827 1.943764 1.252477 24 8 0 -6.306463 0.121080 0.197307 25 6 0 -7.018086 -0.896182 -0.506862 26 1 0 -8.072425 -0.657203 -0.389830 27 1 0 -6.759345 -0.895739 -1.568665 28 1 0 -6.819881 -1.883792 -0.082376 29 1 0 -4.654901 -1.714161 -0.979555 30 1 0 -2.227263 -1.569591 -0.973714 31 1 0 -0.231022 1.231880 0.652245 32 1 0 0.017820 -0.692920 -1.534759 33 1 0 -0.020621 -1.626607 -0.043384 34 8 0 -0.578109 1.588843 -1.517229 35 1 0 -1.345340 2.158484 -1.385017 36 8 0 -0.443567 -0.508879 2.019077 37 1 0 -1.173264 -0.111608 2.509575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1883753 0.0967239 0.0945194 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1561.5006305637 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.02D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.61D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999184 -0.040393 0.000010 0.000171 Ang= -4.63 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23992752. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 2313. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2425 2286. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2679 742. Error on total polarization charges = 0.02549 SCF Done: E(RB3LYP) = -1012.37386265 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022613 0.000689260 -0.000046802 2 6 0.000398339 -0.000044426 -0.000060451 3 6 0.000198462 -0.000672724 -0.000154807 4 6 -0.000094586 -0.000041333 0.000134048 5 6 0.000066246 -0.000156730 -0.005592788 6 6 0.000184159 0.000009337 0.000138775 7 6 -0.000428227 0.000241599 -0.000320620 8 1 0.000005609 -0.000093235 -0.000460284 9 1 -0.000001623 0.000017353 -0.000016927 10 7 -0.000036874 0.000416822 0.007805626 11 8 -0.002628735 -0.002315920 -0.001066995 12 8 0.002599004 0.002161479 -0.001219969 13 1 -0.000002941 0.000010013 -0.000005344 14 1 0.000063202 0.000064932 0.000061953 15 6 -0.000081534 -0.000127619 -0.000299768 16 6 -0.000214606 0.000268191 0.000068694 17 6 0.000301521 0.000133762 -0.000261704 18 6 -0.000052547 0.000123328 0.000230415 19 6 0.000486295 -0.000292775 0.000397598 20 6 0.000044621 0.000058842 -0.000058352 21 6 0.000018638 0.000025009 0.000219022 22 1 0.000072722 -0.000038776 0.000025855 23 1 0.000006342 -0.000012308 0.000019212 24 8 -0.000839553 0.000303845 -0.000612351 25 6 0.000371373 -0.000184782 -0.000001754 26 1 0.000107139 -0.000038103 -0.000020566 27 1 -0.000080569 -0.000081589 -0.000125286 28 1 -0.000040198 0.000074272 0.000123182 29 1 -0.000016218 -0.000029336 0.000048482 30 1 -0.000019789 -0.000028456 0.000016935 31 1 -0.000033078 -0.000463308 0.000445043 32 1 -0.000332860 -0.000377497 -0.000105630 33 1 -0.000026975 0.000163617 0.000189130 34 8 0.000274701 -0.000087158 0.000549158 35 1 0.000023604 -0.000025993 -0.000098838 36 8 -0.000279683 0.000462565 -0.000169897 37 1 -0.000033993 -0.000112156 0.000226007 ------------------------------------------------------------------- Cartesian Forces: Max 0.007805626 RMS 0.001059164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005524987 RMS 0.000606911 Search for a saddle point. Step number 20 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03565 -0.00069 0.00088 0.00358 0.00416 Eigenvalues --- 0.00584 0.00922 0.01300 0.01344 0.01446 Eigenvalues --- 0.01589 0.01660 0.01712 0.01878 0.01901 Eigenvalues --- 0.02093 0.02184 0.02254 0.02404 0.02476 Eigenvalues --- 0.02599 0.02602 0.02719 0.02748 0.02837 Eigenvalues --- 0.03137 0.03188 0.03513 0.03718 0.04090 Eigenvalues --- 0.04176 0.04489 0.04929 0.06033 0.07295 Eigenvalues --- 0.07783 0.08494 0.08792 0.08840 0.09045 Eigenvalues --- 0.10145 0.10775 0.10828 0.11074 0.11553 Eigenvalues --- 0.11807 0.11837 0.12070 0.12321 0.12710 Eigenvalues --- 0.13647 0.14735 0.15834 0.17692 0.18214 Eigenvalues --- 0.18555 0.18738 0.19011 0.19165 0.19571 Eigenvalues --- 0.19606 0.20178 0.21637 0.22214 0.22807 Eigenvalues --- 0.23975 0.27106 0.27465 0.29329 0.29702 Eigenvalues --- 0.31136 0.32255 0.32637 0.33133 0.33196 Eigenvalues --- 0.33264 0.33444 0.33779 0.34002 0.34522 Eigenvalues --- 0.34712 0.34915 0.34962 0.35290 0.35314 Eigenvalues --- 0.35571 0.36032 0.38023 0.38720 0.39246 Eigenvalues --- 0.39942 0.41288 0.42091 0.43403 0.44031 Eigenvalues --- 0.45127 0.46448 0.48001 0.48023 0.49473 Eigenvalues --- 0.49515 0.55925 0.91362 1.04476 2.06181 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D8 D15 1 -0.57914 0.51161 0.20564 -0.18155 0.17989 D11 D49 D12 D16 D7 1 0.17928 0.17519 -0.17436 -0.17374 0.17208 RFO step: Lambda0=4.708846051D-07 Lambda=-1.40580261D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15457298 RMS(Int)= 0.03578076 Iteration 2 RMS(Cart)= 0.02781600 RMS(Int)= 0.00987440 Iteration 3 RMS(Cart)= 0.01014770 RMS(Int)= 0.00120301 Iteration 4 RMS(Cart)= 0.00041179 RMS(Int)= 0.00112391 Iteration 5 RMS(Cart)= 0.00000056 RMS(Int)= 0.00112391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84981 -0.00077 0.00000 -0.00288 -0.00288 2.84693 R2 2.84369 -0.00025 0.00000 0.00733 0.00733 2.85102 R3 2.06752 -0.00005 0.00000 -0.00172 -0.00172 2.06580 R4 2.05876 -0.00005 0.00000 -0.00088 -0.00088 2.05788 R5 2.64789 -0.00019 0.00000 -0.00464 -0.00463 2.64325 R6 2.64720 -0.00031 0.00000 0.00108 0.00108 2.64828 R7 2.61619 0.00010 0.00000 0.00367 0.00368 2.61986 R8 2.04728 0.00004 0.00000 0.00019 0.00019 2.04748 R9 2.63220 -0.00002 0.00000 -0.00412 -0.00412 2.62808 R10 2.04112 0.00000 0.00000 0.00009 0.00009 2.04122 R11 2.63339 0.00002 0.00000 -0.00180 -0.00180 2.63158 R12 2.72985 0.00552 0.00000 0.00098 0.00098 2.73083 R13 2.61654 0.00007 0.00000 0.00089 0.00088 2.61742 R14 2.04151 -0.00002 0.00000 0.00009 0.00009 2.04160 R15 2.04462 0.00027 0.00000 0.00278 0.00278 2.04740 R16 2.33476 -0.00360 0.00000 -0.02814 -0.02814 2.30663 R17 2.33440 -0.00354 0.00000 -0.02736 -0.02736 2.30704 R18 2.78177 -0.00010 0.00000 -0.00108 -0.00108 2.78069 R19 2.01891 0.00062 0.00000 0.01008 0.01182 2.03073 R20 3.90798 -0.00032 0.00000 -0.02392 -0.02392 3.88406 R21 3.91546 -0.00040 0.00000 -0.02350 -0.02406 3.89140 R22 2.63610 0.00019 0.00000 0.00010 0.00011 2.63621 R23 2.65372 -0.00010 0.00000 -0.00201 -0.00201 2.65171 R24 2.63419 -0.00007 0.00000 -0.00082 -0.00082 2.63337 R25 2.04593 -0.00003 0.00000 -0.00001 -0.00001 2.04592 R26 2.63489 0.00023 0.00000 0.00106 0.00106 2.63595 R27 2.04284 -0.00006 0.00000 -0.00009 -0.00009 2.04275 R28 2.64386 -0.00001 0.00000 -0.00150 -0.00151 2.64235 R29 2.58130 0.00061 0.00000 0.00576 0.00576 2.58706 R30 2.61435 0.00008 0.00000 0.00145 0.00144 2.61579 R31 2.04744 0.00000 0.00000 0.00006 0.00006 2.04749 R32 2.04945 0.00002 0.00000 0.00039 0.00039 2.04984 R33 2.69714 -0.00006 0.00000 -0.00101 -0.00101 2.69613 R34 2.05489 0.00002 0.00000 0.00028 0.00028 2.05517 R35 2.06523 -0.00003 0.00000 -0.00001 -0.00001 2.06522 R36 2.06564 -0.00001 0.00000 0.00029 0.00029 2.06593 R37 4.20168 -0.00001 0.00000 -0.01673 -0.01706 4.18461 R38 1.82299 0.00008 0.00000 0.00019 0.00019 1.82318 R39 1.82324 -0.00005 0.00000 0.00113 0.00113 1.82437 A1 2.02203 -0.00181 0.00000 -0.03704 -0.03709 1.98493 A2 1.88254 0.00059 0.00000 0.01964 0.01965 1.90219 A3 1.89551 0.00060 0.00000 0.00565 0.00536 1.90087 A4 1.89022 0.00040 0.00000 0.00663 0.00680 1.89702 A5 1.89374 0.00046 0.00000 0.00213 0.00198 1.89573 A6 1.87477 -0.00015 0.00000 0.00577 0.00565 1.88042 A7 2.08468 0.00108 0.00000 0.02154 0.02154 2.10622 A8 2.13261 -0.00146 0.00000 -0.02674 -0.02674 2.10586 A9 2.06525 0.00038 0.00000 0.00531 0.00531 2.07056 A10 2.11975 -0.00022 0.00000 -0.00390 -0.00390 2.11585 A11 2.08465 0.00021 0.00000 0.00656 0.00655 2.09120 A12 2.07875 0.00001 0.00000 -0.00260 -0.00261 2.07614 A13 2.07338 -0.00000 0.00000 0.00038 0.00037 2.07374 A14 2.11439 -0.00001 0.00000 -0.00111 -0.00111 2.11328 A15 2.09536 0.00001 0.00000 0.00080 0.00079 2.09615 A16 2.11507 0.00005 0.00000 0.00236 0.00234 2.11742 A17 2.08327 0.00002 0.00000 -0.00132 -0.00132 2.08196 A18 2.08483 -0.00006 0.00000 -0.00102 -0.00102 2.08381 A19 2.07921 -0.00004 0.00000 -0.00029 -0.00031 2.07891 A20 2.09197 0.00003 0.00000 0.00012 0.00013 2.09210 A21 2.11196 0.00001 0.00000 0.00017 0.00017 2.11214 A22 2.11358 -0.00016 0.00000 -0.00372 -0.00374 2.10984 A23 2.07500 -0.00031 0.00000 -0.02103 -0.02104 2.05396 A24 2.09428 0.00047 0.00000 0.02499 0.02498 2.11926 A25 2.06819 0.00056 0.00000 0.00433 0.00433 2.07253 A26 2.06829 0.00042 0.00000 0.00191 0.00191 2.07020 A27 2.14671 -0.00099 0.00000 -0.00625 -0.00625 2.14046 A28 2.13055 0.00007 0.00000 0.00483 0.00478 2.13533 A29 2.09555 -0.00015 0.00000 -0.01088 -0.01089 2.08466 A30 1.61267 -0.00010 0.00000 -0.00159 -0.00159 1.61107 A31 1.58418 -0.00028 0.00000 -0.01100 -0.01091 1.57327 A32 2.05695 0.00008 0.00000 0.00578 0.00571 2.06266 A33 1.64627 0.00033 0.00000 0.00204 0.00203 1.64830 A34 1.65031 0.00011 0.00000 -0.00440 -0.00428 1.64603 A35 1.46569 -0.00013 0.00000 0.01409 0.01422 1.47991 A36 2.14289 0.00032 0.00000 0.00167 0.00166 2.14455 A37 2.08998 -0.00035 0.00000 -0.00238 -0.00240 2.08758 A38 2.05030 0.00003 0.00000 0.00077 0.00075 2.05105 A39 2.12484 -0.00007 0.00000 -0.00128 -0.00128 2.12356 A40 2.09595 0.00001 0.00000 -0.00071 -0.00071 2.09524 A41 2.06239 0.00007 0.00000 0.00199 0.00198 2.06438 A42 2.09073 0.00009 0.00000 0.00098 0.00098 2.09171 A43 2.07993 -0.00006 0.00000 0.00044 0.00044 2.08038 A44 2.11253 -0.00002 0.00000 -0.00143 -0.00143 2.11110 A45 2.08226 -0.00011 0.00000 -0.00024 -0.00025 2.08201 A46 2.17518 0.00012 0.00000 -0.00133 -0.00134 2.17384 A47 2.02573 -0.00001 0.00000 0.00154 0.00154 2.02726 A48 2.09736 0.00005 0.00000 -0.00070 -0.00071 2.09665 A49 2.07628 -0.00000 0.00000 0.00094 0.00094 2.07722 A50 2.10954 -0.00005 0.00000 -0.00023 -0.00023 2.10931 A51 2.12089 0.00002 0.00000 0.00048 0.00048 2.12137 A52 2.08311 -0.00002 0.00000 0.00065 0.00065 2.08376 A53 2.07919 0.00000 0.00000 -0.00113 -0.00113 2.07806 A54 2.06255 0.00030 0.00000 -0.00130 -0.00130 2.06125 A55 1.84803 0.00001 0.00000 0.00017 0.00017 1.84820 A56 1.94015 0.00002 0.00000 0.00043 0.00043 1.94057 A57 1.94116 -0.00005 0.00000 0.00032 0.00032 1.94148 A58 1.91137 -0.00003 0.00000 -0.00039 -0.00039 1.91099 A59 1.90984 0.00003 0.00000 -0.00020 -0.00020 1.90963 A60 1.91212 0.00002 0.00000 -0.00033 -0.00033 1.91179 A61 1.77412 -0.00009 0.00000 -0.01131 -0.01131 1.76281 A62 1.77207 0.00008 0.00000 0.02096 0.01000 1.78207 A63 1.63329 -0.00001 0.00000 -0.20420 -0.19395 1.43934 A64 3.19685 -0.00038 0.00000 -0.01259 -0.01250 3.18434 A65 2.92371 -0.00030 0.00000 0.00982 0.00971 2.93343 D1 2.51676 -0.00042 0.00000 -0.13493 -0.13483 2.38193 D2 -0.66426 -0.00038 0.00000 -0.13158 -0.13150 -0.79577 D3 -1.64553 -0.00067 0.00000 -0.13627 -0.13638 -1.78191 D4 1.45664 -0.00063 0.00000 -0.13292 -0.13305 1.32358 D5 0.38119 -0.00022 0.00000 -0.11604 -0.11599 0.26520 D6 -2.79983 -0.00017 0.00000 -0.11269 -0.11266 -2.91249 D7 -3.08514 0.00002 0.00000 -0.09663 -0.09669 3.10135 D8 0.03810 -0.00011 0.00000 -0.11411 -0.11420 -0.07610 D9 1.51167 -0.00032 0.00000 -0.09858 -0.09863 1.41305 D10 -1.41204 -0.00002 0.00000 -0.10840 -0.10834 -1.52038 D11 1.08125 0.00018 0.00000 -0.10209 -0.10212 0.97913 D12 -2.07869 0.00005 0.00000 -0.11957 -0.11964 -2.19833 D13 -0.60512 -0.00016 0.00000 -0.10404 -0.10406 -0.70918 D14 2.75435 0.00014 0.00000 -0.11386 -0.11377 2.64058 D15 -0.94864 -0.00010 0.00000 -0.11361 -0.11360 -1.06224 D16 2.17461 -0.00023 0.00000 -0.13109 -0.13111 2.04350 D17 -2.63501 -0.00044 0.00000 -0.11557 -0.11554 -2.75055 D18 0.72446 -0.00014 0.00000 -0.12538 -0.12525 0.59921 D19 3.10985 -0.00003 0.00000 0.00169 0.00169 3.11155 D20 -0.04107 -0.00001 0.00000 0.00975 0.00979 -0.03128 D21 0.00617 -0.00004 0.00000 -0.00078 -0.00083 0.00534 D22 3.13843 -0.00001 0.00000 0.00727 0.00726 -3.13749 D23 -3.11846 0.00002 0.00000 0.00645 0.00652 -3.11194 D24 -0.00416 0.00001 0.00000 0.01711 0.01704 0.01288 D25 -0.01588 0.00008 0.00000 0.01013 0.01015 -0.00572 D26 3.09842 0.00007 0.00000 0.02079 0.02068 3.11909 D27 0.00667 -0.00003 0.00000 -0.00392 -0.00391 0.00276 D28 3.13686 0.00002 0.00000 0.00313 0.00313 3.13999 D29 -3.12562 -0.00006 0.00000 -0.01200 -0.01198 -3.13761 D30 0.00457 -0.00000 0.00000 -0.00495 -0.00494 -0.00037 D31 -0.01034 0.00006 0.00000 -0.00046 -0.00045 -0.01078 D32 3.13448 0.00004 0.00000 -0.00543 -0.00543 3.12905 D33 -3.14066 0.00000 0.00000 -0.00742 -0.00741 3.13512 D34 0.00416 -0.00001 0.00000 -0.01239 -0.01239 -0.00823 D35 0.00092 -0.00001 0.00000 0.00951 0.00950 0.01042 D36 -3.13053 -0.00003 0.00000 0.00937 0.00934 -3.12119 D37 3.13929 0.00000 0.00000 0.01449 0.01449 -3.12941 D38 0.00784 -0.00001 0.00000 0.01434 0.01433 0.02217 D39 0.07706 -0.00016 0.00000 -0.06146 -0.06146 0.01560 D40 -3.06482 -0.00016 0.00000 -0.06014 -0.06014 -3.12496 D41 -3.06137 -0.00018 0.00000 -0.06635 -0.06635 -3.12772 D42 0.07995 -0.00018 0.00000 -0.06503 -0.06503 0.01491 D43 0.01244 -0.00006 0.00000 -0.01445 -0.01443 -0.00199 D44 -3.10156 -0.00003 0.00000 -0.02451 -0.02461 -3.12617 D45 -3.13942 -0.00004 0.00000 -0.01431 -0.01426 3.12950 D46 0.02977 -0.00002 0.00000 -0.02437 -0.02445 0.00532 D47 -0.03038 -0.00004 0.00000 0.04153 0.04151 0.01113 D48 3.11759 -0.00013 0.00000 0.03144 0.03142 -3.13418 D49 3.12917 0.00009 0.00000 0.05880 0.05898 -3.09504 D50 -0.00605 -0.00000 0.00000 0.04871 0.04889 0.04284 D51 1.63749 0.00005 0.00000 0.04159 0.04157 1.67906 D52 -1.49773 -0.00003 0.00000 0.03150 0.03148 -1.46625 D53 -1.66700 0.00021 0.00000 0.05678 0.05663 -1.61036 D54 1.48097 0.00012 0.00000 0.04669 0.04655 1.52752 D55 2.81698 0.00004 0.00000 0.02137 0.02135 2.83832 D56 0.68034 -0.00004 0.00000 0.01649 0.01651 0.69685 D57 -1.37204 -0.00009 0.00000 0.01041 0.01042 -1.36162 D58 -2.85927 -0.00018 0.00000 -0.49607 -0.49615 2.92777 D59 -0.72542 -0.00014 0.00000 -0.49263 -0.49265 -1.21807 D60 -3.13710 -0.00005 0.00000 -0.00781 -0.00782 3.13827 D61 0.00443 -0.00006 0.00000 -0.00212 -0.00213 0.00229 D62 -0.00175 0.00003 0.00000 0.00206 0.00206 0.00031 D63 3.13978 0.00003 0.00000 0.00774 0.00774 -3.13566 D64 3.13710 0.00003 0.00000 0.00238 0.00237 3.13948 D65 -0.00182 0.00001 0.00000 -0.00107 -0.00108 -0.00290 D66 0.00155 -0.00005 0.00000 -0.00718 -0.00718 -0.00563 D67 -3.13737 -0.00008 0.00000 -0.01063 -0.01063 3.13518 D68 0.00138 0.00000 0.00000 0.00318 0.00318 0.00456 D69 -3.13858 -0.00001 0.00000 0.00324 0.00325 -3.13533 D70 -3.14015 0.00000 0.00000 -0.00240 -0.00240 3.14063 D71 0.00308 -0.00001 0.00000 -0.00234 -0.00234 0.00074 D72 -0.00074 -0.00002 0.00000 -0.00345 -0.00344 -0.00418 D73 -3.13558 -0.00002 0.00000 0.00242 0.00242 -3.13316 D74 3.13918 -0.00000 0.00000 -0.00351 -0.00351 3.13568 D75 0.00434 -0.00000 0.00000 0.00236 0.00236 0.00670 D76 0.00055 -0.00001 0.00000 -0.00156 -0.00156 -0.00101 D77 3.14025 0.00003 0.00000 0.00367 0.00367 -3.13927 D78 3.13596 -0.00001 0.00000 -0.00695 -0.00695 3.12901 D79 -0.00753 0.00003 0.00000 -0.00172 -0.00172 -0.00925 D80 -0.07944 0.00029 0.00000 -0.02952 -0.02953 -0.10896 D81 3.06871 0.00028 0.00000 -0.02382 -0.02382 3.04489 D82 -0.00099 0.00004 0.00000 0.00703 0.00703 0.00604 D83 3.13794 0.00007 0.00000 0.01048 0.01047 -3.13477 D84 -3.14064 0.00000 0.00000 0.00170 0.00170 -3.13895 D85 -0.00172 0.00003 0.00000 0.00514 0.00514 0.00342 D86 -3.06845 -0.00027 0.00000 0.01495 0.01495 -3.05349 D87 -0.99407 -0.00029 0.00000 0.01482 0.01482 -0.97925 D88 1.14166 -0.00028 0.00000 0.01492 0.01492 1.15658 D89 1.88003 0.00011 0.00000 0.43301 0.43685 2.31687 Item Value Threshold Converged? Maximum Force 0.005525 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.564553 0.001800 NO RMS Displacement 0.162220 0.001200 NO Predicted change in Energy=-1.369041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275924 0.001517 0.004442 2 6 0 0.183223 0.006783 1.508111 3 6 0 1.202366 0.568814 2.283978 4 6 0 1.112603 0.611522 3.666781 5 6 0 -0.015376 0.079365 4.282067 6 6 0 -1.051162 -0.478436 3.536904 7 6 0 -0.945547 -0.512549 2.156277 8 1 0 -1.735028 -0.924841 1.539369 9 1 0 -1.925277 -0.868134 4.038159 10 7 0 -0.112403 0.104391 5.723682 11 8 0 0.795514 0.609325 6.364486 12 8 0 -1.099854 -0.381959 6.251732 13 1 0 1.901718 1.044797 4.263712 14 1 0 2.081876 0.979396 1.802513 15 6 0 -0.130267 -1.308404 -0.624267 16 6 0 -0.158994 -1.506551 -2.082058 17 6 0 0.197499 -0.508385 -2.989066 18 6 0 0.164774 -0.724703 -4.365304 19 6 0 -0.237566 -1.963750 -4.863897 20 6 0 -0.598860 -2.976326 -3.969850 21 6 0 -0.554828 -2.746858 -2.605495 22 1 0 -0.832686 -3.546616 -1.927399 23 1 0 -0.908589 -3.937726 -4.361927 24 8 0 -0.296441 -2.283611 -6.193715 25 6 0 -0.053752 -1.248602 -7.145247 26 1 0 -0.238298 -1.691885 -8.121058 27 1 0 -0.732369 -0.405504 -6.993489 28 1 0 0.980812 -0.898871 -7.094782 29 1 0 0.455002 0.075269 -5.031876 30 1 0 0.514629 0.462443 -2.629820 31 1 0 -0.378396 -2.142470 0.006261 32 1 0 -0.362631 0.794277 -0.394059 33 1 0 1.301475 0.223661 -0.286733 34 8 0 -2.129113 -0.850000 -0.486549 35 1 0 -2.506449 -1.482626 -1.109613 36 8 0 1.792670 -2.013339 -0.410123 37 1 0 1.684570 -2.955119 -0.592850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506533 0.000000 3 C 2.525154 1.398750 0.000000 4 C 3.805899 2.426791 1.386371 0.000000 5 C 4.288238 2.782003 2.390568 1.390720 0.000000 6 C 3.803918 2.423870 2.782974 2.426263 1.392574 7 C 2.527181 1.401408 2.408149 2.789469 2.394695 8 H 2.694080 2.132742 3.378422 3.872376 3.389399 9 H 4.676799 3.407696 3.863175 3.399414 2.145919 10 N 5.733331 4.227051 3.711586 2.447175 1.445093 11 O 6.410114 4.931768 4.100941 2.716277 2.296708 12 O 6.408467 4.929437 4.684790 3.544565 2.295320 13 H 4.676860 3.409404 2.152905 1.080165 2.146542 14 H 2.729610 2.153493 1.083478 2.133148 3.369972 15 C 1.508695 2.524882 3.709144 4.862503 5.100119 16 C 2.610920 3.911087 5.022222 6.257183 6.560323 17 C 3.037638 4.526611 5.474953 6.811161 7.297955 18 C 4.431076 5.918819 6.852936 8.197455 8.686541 19 C 5.275099 6.683004 7.718769 9.012627 9.374025 20 C 5.042598 6.286387 7.410992 8.609291 8.818835 21 C 3.880140 5.004899 6.163470 7.307563 7.464386 22 H 4.189304 5.045933 6.230080 7.236650 7.236933 23 H 5.998823 7.156015 8.302595 9.446747 9.573582 24 O 6.630729 8.049479 9.069401 10.372877 10.742656 25 C 7.265641 8.747157 9.684581 11.032697 11.504281 26 H 8.315996 9.786933 10.744815 12.086512 12.530943 27 H 7.081904 8.560694 9.527008 10.866445 11.308728 28 H 7.190727 8.687124 9.495490 10.867838 11.462200 29 H 5.040041 6.545990 7.370473 8.739946 9.325814 30 H 2.684916 4.176114 4.962833 6.326688 6.942754 31 H 2.241610 2.681466 3.877869 4.817360 4.832272 32 H 1.093172 2.129872 3.109973 4.324366 4.743189 33 H 1.088984 2.125792 2.595672 3.976982 4.756980 34 O 2.598145 3.171694 4.559343 5.467625 5.298236 35 H 3.344458 4.037964 5.429565 6.347987 6.141293 36 O 2.555783 3.217272 3.778115 4.896277 5.446567 37 H 3.329074 3.929497 4.574578 5.585027 5.988550 6 7 8 9 10 6 C 0.000000 7 C 1.385081 0.000000 8 H 2.158030 1.083439 0.000000 9 H 1.080369 2.151231 2.506663 0.000000 10 N 2.450093 3.714986 4.604422 2.659568 0.000000 11 O 3.548050 4.690301 5.660306 3.872646 1.220615 12 O 2.716978 4.100441 4.785868 2.411969 1.220832 13 H 3.401174 3.869564 4.952518 4.284398 2.659428 14 H 3.866434 3.393573 4.273655 4.946590 4.577780 15 C 4.341916 3.004911 2.720974 5.015388 6.503289 16 C 5.781498 4.423820 3.992117 6.401905 7.970375 17 C 6.644421 5.270780 4.941136 7.349659 8.739766 18 C 7.999002 6.618824 6.206002 8.660662 10.126789 19 C 8.569805 7.203475 6.657593 9.126628 10.788406 20 C 7.924355 6.612097 5.987568 8.386422 10.182929 21 C 6.566669 5.274397 4.678944 7.038883 8.814791 22 H 6.270571 5.088684 4.439190 6.629925 8.508096 23 H 8.624299 7.363435 6.677258 9.000972 10.894592 24 O 9.925382 8.560395 7.982254 10.456956 12.155689 25 C 10.756223 9.373122 8.851783 11.345304 12.939991 26 H 11.749097 10.368927 9.805734 12.303293 13.961350 27 H 10.535469 9.152874 8.607247 11.105598 12.742480 28 H 10.832287 9.457388 9.051245 11.506028 12.904057 29 H 8.717747 7.346878 6.998408 9.424504 10.770554 30 H 6.431597 5.097985 4.936361 7.223955 8.384651 31 H 3.960690 2.756968 2.381909 4.502552 6.148824 32 H 4.188836 2.924346 2.928649 4.984981 6.161600 33 H 4.544012 3.399913 3.724790 5.505328 6.175627 34 O 4.181891 2.915344 2.065248 4.529333 6.598860 35 H 4.971557 3.747466 2.814839 5.216792 7.412422 36 O 5.101209 4.041857 4.174926 5.909470 6.762962 37 H 5.538326 4.521212 4.512431 6.231592 7.244880 11 12 13 14 15 11 O 0.000000 12 O 2.141909 0.000000 13 H 2.413830 3.872633 0.000000 14 H 4.754291 5.636687 2.468651 0.000000 15 C 7.305986 7.005552 5.793001 4.002108 0.000000 16 C 8.759687 8.461795 7.143158 5.127507 1.471476 17 C 9.439059 9.332281 7.610488 5.359440 2.517883 18 C 10.830783 10.697580 8.978197 6.679910 3.797777 19 C 11.565663 11.260676 9.845869 7.647414 4.291323 20 C 11.027225 10.557580 9.498098 7.493615 3.767555 21 C 9.672019 9.183696 8.221756 6.345684 2.484887 22 H 9.416912 8.774088 8.178502 6.549175 2.683493 23 H 11.774361 11.195080 10.350121 8.433344 4.635646 24 O 12.933285 12.615503 11.192318 8.957861 5.656624 25 C 13.663310 13.465677 11.800334 9.465056 6.521703 26 H 14.703582 14.458053 12.862801 10.535474 7.507370 27 H 13.483316 13.250339 11.651882 9.338499 6.461017 28 H 13.544774 13.517611 11.560334 9.159809 6.577977 29 H 11.413950 11.399406 9.457322 7.083293 4.656620 30 H 8.999890 9.066507 7.055773 4.729596 2.752097 31 H 7.026910 6.528845 5.786491 4.361824 1.074616 32 H 6.859551 6.789225 5.185062 3.291628 2.127971 33 H 6.681576 6.991759 4.662737 2.354807 2.123920 34 O 7.590768 6.832487 6.511746 5.130198 2.055356 35 H 8.434535 7.574918 7.395433 5.966134 2.431493 36 O 7.332668 7.443683 5.586486 3.733077 2.059242 37 H 7.867669 7.824479 6.295449 4.623421 2.450773 16 17 18 19 20 16 C 0.000000 17 C 1.395022 0.000000 18 C 2.435020 1.393519 0.000000 19 C 2.820254 2.412956 1.394887 0.000000 20 C 2.432587 2.772518 2.410254 1.398271 0.000000 21 C 1.403222 2.392464 2.775584 2.411285 1.384219 22 H 2.153983 3.379240 3.860246 3.388606 2.133428 23 H 3.416183 3.855976 3.387570 2.144487 1.083488 24 O 4.186698 3.696644 2.446631 1.369012 2.348805 25 C 5.070848 4.229053 2.837306 2.397870 3.655860 26 H 6.042364 5.284689 3.899179 3.268488 4.360312 27 H 5.065887 4.112255 2.795373 2.684794 3.971062 28 H 5.176470 4.197971 2.854173 2.755950 4.071410 29 H 3.403024 2.140101 1.080975 2.159968 3.398640 30 H 2.151918 1.082653 2.131577 3.382796 3.854955 31 H 2.193993 3.460329 4.627707 4.875470 4.068585 32 H 2.860877 2.957150 4.284418 5.253742 5.201878 33 H 2.889601 3.009527 4.338919 5.301305 5.236080 34 O 2.618793 3.434009 4.508032 4.896893 4.358478 35 H 2.541016 3.434068 4.278948 4.412931 3.748466 36 O 2.619388 3.385322 4.466999 4.894938 4.395272 37 H 2.777556 3.733595 4.638527 4.787406 4.076595 21 22 23 24 25 21 C 0.000000 22 H 1.084726 0.000000 23 H 2.151364 2.466912 0.000000 24 O 3.627215 4.481539 2.542885 0.000000 25 C 4.806787 5.754437 3.963459 1.426729 0.000000 26 H 5.624464 6.492668 4.429916 2.016971 1.087550 27 H 4.976741 5.961704 4.408260 2.087332 1.092870 28 H 5.091851 6.082859 4.502551 2.088254 1.093243 29 H 3.856356 4.941049 4.290960 2.734749 2.545152 30 H 3.382890 4.287331 4.938343 4.571652 4.862079 31 H 2.686574 2.432498 4.752380 6.202124 7.214462 32 H 4.179357 4.627682 6.199508 6.566109 7.060262 33 H 4.200773 4.632646 6.229665 6.613031 7.144467 34 O 3.250596 3.320920 5.103164 6.163252 6.986005 35 H 2.764918 2.780344 4.377010 5.601232 6.519154 36 O 3.296734 3.397876 5.159149 6.155272 7.025382 37 H 3.018114 2.909891 4.679309 5.978713 6.990555 26 27 28 29 30 26 H 0.000000 27 H 1.780532 0.000000 28 H 1.779984 1.785681 0.000000 29 H 3.625816 2.342843 2.341155 0.000000 30 H 5.946573 4.620600 4.691097 2.433790 0.000000 31 H 8.141006 7.220723 7.336130 5.567382 3.812085 32 H 8.118065 6.717786 7.040687 4.763911 2.424526 33 H 8.210777 7.036543 6.907419 4.822335 2.483183 34 O 7.910100 6.669988 7.303613 5.309781 3.647670 35 H 7.372154 6.239194 6.951547 5.155713 3.901441 36 O 7.980394 7.231988 6.825381 5.245211 3.562294 37 H 7.871918 7.301390 6.855549 5.513623 4.147016 31 32 33 34 35 31 H 0.000000 32 H 2.963949 0.000000 33 H 2.916571 1.762490 0.000000 34 O 2.231222 2.415090 3.600223 0.000000 35 H 2.491823 3.208155 4.253096 0.964783 0.000000 36 O 2.214403 3.539533 2.293614 4.091404 4.387866 37 H 2.296772 4.276508 3.216381 4.357408 4.472127 36 37 36 O 0.000000 37 H 0.965414 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.232344 -0.726656 -0.526665 2 6 0 1.708930 -0.484524 -0.351433 3 6 0 2.593309 -1.555796 -0.187876 4 6 0 3.958169 -1.348191 -0.061060 5 6 0 4.444137 -0.045595 -0.095452 6 6 0 3.590420 1.041228 -0.266467 7 6 0 2.229571 0.815947 -0.392108 8 1 0 1.533177 1.632518 -0.540730 9 1 0 3.995252 2.041995 -0.308614 10 7 0 5.863361 0.183554 0.051483 11 8 0 6.602509 -0.778459 0.185992 12 8 0 6.274579 1.332955 0.037107 13 1 0 4.638833 -2.177137 0.066612 14 1 0 2.211896 -2.569470 -0.157639 15 6 0 -0.635927 0.208441 0.278231 16 6 0 -2.105412 0.172128 0.210890 17 6 0 -2.804672 -0.733000 -0.587775 18 6 0 -4.197488 -0.747833 -0.629476 19 6 0 -4.924685 0.162794 0.137109 20 6 0 -4.240922 1.077830 0.943545 21 6 0 -2.857138 1.075068 0.978118 22 1 0 -2.344506 1.788264 1.614665 23 1 0 -4.810243 1.781723 1.538822 24 8 0 -6.291606 0.227316 0.176599 25 6 0 -7.029726 -0.603387 -0.718201 26 1 0 -8.073996 -0.330306 -0.585186 27 1 0 -6.735610 -0.425610 -1.755628 28 1 0 -6.897198 -1.661373 -0.476787 29 1 0 -4.698546 -1.470494 -1.258131 30 1 0 -2.265723 -1.451572 -1.192196 31 1 0 -0.175890 0.908041 0.951823 32 1 0 -0.022785 -0.618543 -1.584137 33 1 0 0.005361 -1.750600 -0.233573 34 8 0 -0.450003 1.711052 -1.111763 35 1 0 -1.186280 2.283176 -0.864022 36 8 0 -0.523338 -1.067002 1.891007 37 1 0 -0.879852 -0.523109 2.604520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1969687 0.0976565 0.0953206 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1566.6239403266 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.40D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.997747 -0.067080 0.000219 0.000504 Ang= -7.69 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23587248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 1.51D-15 for 2006 1037. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 1.07D-14 for 1835 1822. Error on total polarization charges = 0.02517 SCF Done: E(RB3LYP) = -1012.37277157 A.U. after 18 cycles NFock= 18 Conv=0.21D-08 -V/T= 2.0039 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001267581 -0.001822274 -0.000105254 2 6 -0.001239866 0.001426626 0.000504089 3 6 0.000574106 0.000636602 0.000527957 4 6 0.000947972 0.000189205 -0.000925633 5 6 0.000439699 -0.000040935 -0.006773727 6 6 -0.000151845 -0.000461188 -0.001033930 7 6 0.000547934 0.000415121 0.003022940 8 1 -0.000558456 0.000404741 0.000747562 9 1 0.000176022 -0.000512481 0.000148742 10 7 -0.000176666 0.000165388 -0.004482872 11 8 0.013927574 0.007574627 0.007300905 12 8 -0.014503194 -0.007191401 0.005635472 13 1 0.000086511 -0.000208634 0.000058761 14 1 -0.000025425 -0.000252192 -0.000298964 15 6 0.001254559 -0.001587787 0.001464741 16 6 0.000385381 -0.000724448 -0.000270860 17 6 -0.000566988 -0.000053050 0.000362026 18 6 -0.000417963 -0.000143983 -0.000522565 19 6 0.000984034 0.000165651 -0.000863520 20 6 0.000270361 -0.000196126 0.000396671 21 6 -0.000113783 -0.000305411 -0.000695210 22 1 -0.000081251 0.000131223 -0.000033585 23 1 0.000020741 -0.000016126 -0.000025488 24 8 -0.001271962 0.000477161 0.001164546 25 6 0.000603047 -0.000147319 -0.000139698 26 1 0.000175567 -0.000011499 -0.000006612 27 1 -0.000121857 -0.000066585 -0.000064870 28 1 -0.000079961 0.000090008 0.000022048 29 1 0.000001294 0.000084806 0.000044897 30 1 0.000002198 0.000083815 -0.000031730 31 1 -0.000465578 0.002778602 -0.002052857 32 1 -0.000974435 -0.000230533 0.000686517 33 1 -0.000122116 0.000883316 -0.000471185 34 8 -0.001516079 -0.000685741 -0.003042077 35 1 -0.000054872 0.000480858 -0.000269910 36 8 0.000528976 -0.001121670 0.000775483 37 1 0.000248740 -0.000208366 -0.000752810 ------------------------------------------------------------------- Cartesian Forces: Max 0.014503194 RMS 0.002569335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017323751 RMS 0.002339156 Search for a saddle point. Step number 21 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03561 -0.00072 0.00092 0.00409 0.00508 Eigenvalues --- 0.00603 0.00922 0.01300 0.01347 0.01447 Eigenvalues --- 0.01590 0.01673 0.01713 0.01882 0.01902 Eigenvalues --- 0.02093 0.02185 0.02256 0.02404 0.02477 Eigenvalues --- 0.02599 0.02602 0.02720 0.02747 0.02838 Eigenvalues --- 0.03138 0.03188 0.03527 0.03724 0.04095 Eigenvalues --- 0.04176 0.04496 0.04930 0.06057 0.07301 Eigenvalues --- 0.07783 0.08499 0.08796 0.08858 0.09046 Eigenvalues --- 0.10142 0.10775 0.10830 0.11075 0.11555 Eigenvalues --- 0.11807 0.11837 0.12084 0.12325 0.12709 Eigenvalues --- 0.13647 0.14735 0.15835 0.17692 0.18214 Eigenvalues --- 0.18556 0.18739 0.19013 0.19168 0.19571 Eigenvalues --- 0.19610 0.20178 0.21639 0.22214 0.23026 Eigenvalues --- 0.23975 0.27106 0.27464 0.29332 0.29697 Eigenvalues --- 0.31178 0.32057 0.32332 0.32706 0.33195 Eigenvalues --- 0.33201 0.33405 0.33779 0.34002 0.34522 Eigenvalues --- 0.34712 0.34916 0.34961 0.35293 0.35314 Eigenvalues --- 0.35586 0.36032 0.38059 0.38722 0.39247 Eigenvalues --- 0.39952 0.41288 0.42099 0.43403 0.44031 Eigenvalues --- 0.45127 0.46449 0.48003 0.48087 0.49473 Eigenvalues --- 0.49515 0.56192 0.91363 1.04475 2.06246 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D8 D15 1 -0.57934 0.51221 0.20713 -0.18152 0.17838 D11 D49 D12 D16 D47 1 0.17786 0.17683 -0.17450 -0.17398 -0.17125 RFO step: Lambda0=3.893301486D-06 Lambda=-3.64799634D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14883216 RMS(Int)= 0.04089189 Iteration 2 RMS(Cart)= 0.02760412 RMS(Int)= 0.01550665 Iteration 3 RMS(Cart)= 0.01573641 RMS(Int)= 0.00336144 Iteration 4 RMS(Cart)= 0.00095576 RMS(Int)= 0.00320847 Iteration 5 RMS(Cart)= 0.00000227 RMS(Int)= 0.00320847 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00320847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84693 0.00443 0.00000 0.00976 0.00976 2.85669 R2 2.85102 0.00279 0.00000 0.00321 0.00321 2.85423 R3 2.06580 0.00015 0.00000 0.00206 0.00206 2.06786 R4 2.05788 0.00019 0.00000 0.00163 0.00163 2.05951 R5 2.64325 0.00104 0.00000 0.00713 0.00718 2.65043 R6 2.64828 0.00176 0.00000 0.00131 0.00135 2.64963 R7 2.61986 -0.00036 0.00000 -0.00500 -0.00500 2.61487 R8 2.04748 0.00001 0.00000 0.00013 0.00013 2.04760 R9 2.62808 0.00047 0.00000 0.00532 0.00528 2.63336 R10 2.04122 0.00001 0.00000 -0.00017 -0.00017 2.04104 R11 2.63158 0.00077 0.00000 0.00394 0.00389 2.63547 R12 2.73083 0.00849 0.00000 0.00563 0.00563 2.73646 R13 2.61742 0.00023 0.00000 -0.00098 -0.00099 2.61644 R14 2.04160 0.00011 0.00000 0.00016 0.00016 2.04176 R15 2.04740 -0.00017 0.00000 0.00093 0.00093 2.04834 R16 2.30663 0.01732 0.00000 0.04573 0.04573 2.35236 R17 2.30704 0.01704 0.00000 0.04544 0.04544 2.35247 R18 2.78069 0.00075 0.00000 0.00413 0.00413 2.78481 R19 2.03073 -0.00313 0.00000 -0.01531 -0.00899 2.02174 R20 3.88406 0.00125 0.00000 0.03519 0.03519 3.91925 R21 3.89140 0.00126 0.00000 0.00868 0.00696 3.89836 R22 2.63621 -0.00004 0.00000 -0.00077 -0.00076 2.63545 R23 2.65171 0.00027 0.00000 0.00142 0.00143 2.65313 R24 2.63337 0.00025 0.00000 0.00254 0.00254 2.63591 R25 2.04592 0.00007 0.00000 -0.00020 -0.00020 2.04572 R26 2.63595 -0.00039 0.00000 -0.00280 -0.00281 2.63315 R27 2.04275 0.00004 0.00000 0.00025 0.00025 2.04299 R28 2.64235 0.00023 0.00000 0.00244 0.00244 2.64479 R29 2.58706 -0.00100 0.00000 -0.00508 -0.00508 2.58198 R30 2.61579 -0.00029 0.00000 -0.00295 -0.00295 2.61284 R31 2.04749 0.00002 0.00000 0.00014 0.00014 2.04764 R32 2.04984 -0.00010 0.00000 -0.00063 -0.00063 2.04920 R33 2.69613 0.00013 0.00000 0.00011 0.00011 2.69624 R34 2.05517 -0.00002 0.00000 -0.00017 -0.00017 2.05500 R35 2.06522 0.00002 0.00000 0.00009 0.00009 2.06532 R36 2.06593 -0.00005 0.00000 0.00009 0.00009 2.06602 R37 4.18461 -0.00013 0.00000 0.06301 0.06158 4.24619 R38 1.82318 -0.00012 0.00000 -0.00058 -0.00058 1.82260 R39 1.82437 0.00031 0.00000 0.00238 0.00238 1.82675 A1 1.98493 0.01047 0.00000 0.06643 0.06641 2.05134 A2 1.90219 -0.00245 0.00000 -0.01579 -0.01578 1.88641 A3 1.90087 -0.00439 0.00000 -0.02355 -0.02398 1.87688 A4 1.89702 -0.00291 0.00000 -0.02022 -0.02020 1.87682 A5 1.89573 -0.00259 0.00000 -0.00532 -0.00534 1.89039 A6 1.88042 0.00151 0.00000 -0.00468 -0.00509 1.87533 A7 2.10622 -0.00634 0.00000 -0.03806 -0.03807 2.06814 A8 2.10586 0.00811 0.00000 0.04478 0.04478 2.15064 A9 2.07056 -0.00176 0.00000 -0.00654 -0.00655 2.06401 A10 2.11585 0.00141 0.00000 0.00704 0.00697 2.12282 A11 2.09120 -0.00105 0.00000 -0.00857 -0.00859 2.08260 A12 2.07614 -0.00036 0.00000 0.00151 0.00149 2.07764 A13 2.07374 0.00008 0.00000 -0.00249 -0.00262 2.07113 A14 2.11328 0.00001 0.00000 0.00431 0.00438 2.11766 A15 2.09615 -0.00009 0.00000 -0.00183 -0.00177 2.09439 A16 2.11742 -0.00072 0.00000 -0.00201 -0.00219 2.11522 A17 2.08196 0.00013 0.00000 0.00114 0.00122 2.08318 A18 2.08381 0.00059 0.00000 0.00088 0.00097 2.08478 A19 2.07891 0.00061 0.00000 0.00212 0.00197 2.08088 A20 2.09210 -0.00038 0.00000 -0.00320 -0.00313 2.08896 A21 2.11214 -0.00023 0.00000 0.00103 0.00110 2.11324 A22 2.10984 0.00039 0.00000 0.00222 0.00216 2.11200 A23 2.05396 0.00065 0.00000 0.01477 0.01479 2.06875 A24 2.11926 -0.00104 0.00000 -0.01706 -0.01704 2.10222 A25 2.07253 -0.00177 0.00000 -0.00608 -0.00608 2.06645 A26 2.07020 -0.00133 0.00000 -0.00392 -0.00392 2.06628 A27 2.14046 0.00310 0.00000 0.01000 0.01000 2.15046 A28 2.13533 -0.00064 0.00000 -0.01451 -0.01454 2.12079 A29 2.08466 0.00072 0.00000 0.01078 0.00570 2.09036 A30 1.61107 0.00246 0.00000 0.01742 0.01710 1.62817 A31 1.57327 0.00000 0.00000 -0.00676 -0.00627 1.56701 A32 2.06266 -0.00007 0.00000 0.00437 0.00929 2.07195 A33 1.64830 -0.00280 0.00000 -0.02223 -0.02204 1.62626 A34 1.64603 0.00007 0.00000 -0.00534 -0.00554 1.64049 A35 1.47991 0.00040 0.00000 -0.01244 -0.01217 1.46774 A36 2.14455 -0.00061 0.00000 -0.00008 -0.00018 2.14437 A37 2.08758 0.00080 0.00000 0.00217 0.00207 2.08965 A38 2.05105 -0.00019 0.00000 -0.00201 -0.00210 2.04895 A39 2.12356 0.00021 0.00000 0.00173 0.00173 2.12529 A40 2.09524 -0.00005 0.00000 0.00198 0.00198 2.09721 A41 2.06438 -0.00016 0.00000 -0.00373 -0.00373 2.06064 A42 2.09171 -0.00016 0.00000 -0.00080 -0.00082 2.09089 A43 2.08038 -0.00001 0.00000 -0.00066 -0.00065 2.07972 A44 2.11110 0.00017 0.00000 0.00146 0.00147 2.11257 A45 2.08201 0.00006 0.00000 -0.00056 -0.00057 2.08144 A46 2.17384 0.00025 0.00000 0.00193 0.00193 2.17578 A47 2.02726 -0.00032 0.00000 -0.00136 -0.00136 2.02591 A48 2.09665 0.00010 0.00000 0.00094 0.00093 2.09758 A49 2.07722 -0.00007 0.00000 -0.00143 -0.00143 2.07579 A50 2.10931 -0.00003 0.00000 0.00050 0.00050 2.10981 A51 2.12137 -0.00002 0.00000 0.00075 0.00075 2.12211 A52 2.08376 -0.00003 0.00000 -0.00090 -0.00091 2.08285 A53 2.07806 0.00005 0.00000 0.00014 0.00013 2.07819 A54 2.06125 0.00037 0.00000 0.00012 0.00012 2.06137 A55 1.84820 0.00003 0.00000 0.00035 0.00035 1.84855 A56 1.94057 -0.00007 0.00000 -0.00030 -0.00030 1.94027 A57 1.94148 0.00010 0.00000 0.00004 0.00004 1.94153 A58 1.91099 0.00000 0.00000 0.00022 0.00022 1.91121 A59 1.90963 -0.00007 0.00000 0.00016 0.00016 1.90979 A60 1.91179 0.00001 0.00000 -0.00043 -0.00043 1.91136 A61 1.76281 0.00030 0.00000 0.01487 0.01487 1.77769 A62 1.78207 -0.00012 0.00000 -0.04247 -0.07102 1.71105 A63 1.43934 0.00050 0.00000 -0.22586 -0.19969 1.23965 A64 3.18434 0.00247 0.00000 0.01066 0.01083 3.19517 A65 2.93343 0.00177 0.00000 0.02842 0.02821 2.96164 D1 2.38193 -0.00064 0.00000 0.01450 0.01436 2.39629 D2 -0.79577 -0.00045 0.00000 0.01999 0.01986 -0.77591 D3 -1.78191 0.00089 0.00000 0.02174 0.02161 -1.76029 D4 1.32358 0.00108 0.00000 0.02724 0.02711 1.35069 D5 0.26520 -0.00116 0.00000 -0.00604 -0.00578 0.25942 D6 -2.91249 -0.00097 0.00000 -0.00055 -0.00028 -2.91278 D7 3.10135 0.00135 0.00000 0.05550 0.05532 -3.12651 D8 -0.07610 0.00133 0.00000 0.07696 0.07663 0.00053 D9 1.41305 0.00317 0.00000 0.07242 0.07232 1.48537 D10 -1.52038 0.00140 0.00000 0.04400 0.04411 -1.47628 D11 0.97913 -0.00040 0.00000 0.04601 0.04601 1.02514 D12 -2.19833 -0.00042 0.00000 0.06747 0.06732 -2.13101 D13 -0.70918 0.00142 0.00000 0.06293 0.06301 -0.64617 D14 2.64058 -0.00035 0.00000 0.03451 0.03480 2.67537 D15 -1.06224 0.00083 0.00000 0.06565 0.06567 -0.99657 D16 2.04350 0.00081 0.00000 0.08710 0.08697 2.13047 D17 -2.75055 0.00265 0.00000 0.08256 0.08267 -2.66788 D18 0.59921 0.00088 0.00000 0.05415 0.05445 0.65366 D19 3.11155 0.00037 0.00000 0.00526 0.00513 3.11668 D20 -0.03128 0.00018 0.00000 -0.01087 -0.01095 -0.04223 D21 0.00534 -0.00002 0.00000 -0.00120 -0.00119 0.00415 D22 -3.13749 -0.00021 0.00000 -0.01733 -0.01727 3.12843 D23 -3.11194 -0.00020 0.00000 -0.00463 -0.00471 -3.11665 D24 0.01288 -0.00026 0.00000 -0.01014 -0.01026 0.00261 D25 -0.00572 -0.00011 0.00000 0.00008 0.00013 -0.00559 D26 3.11909 -0.00017 0.00000 -0.00542 -0.00542 3.11367 D27 0.00276 0.00000 0.00000 -0.01683 -0.01688 -0.01413 D28 3.13999 -0.00005 0.00000 -0.01799 -0.01803 3.12196 D29 -3.13761 0.00018 0.00000 -0.00083 -0.00084 -3.13845 D30 -0.00037 0.00013 0.00000 -0.00199 -0.00199 -0.00236 D31 -0.01078 0.00016 0.00000 0.03669 0.03667 0.02589 D32 3.12905 0.00019 0.00000 0.04237 0.04235 -3.11179 D33 3.13512 0.00021 0.00000 0.03782 0.03779 -3.11028 D34 -0.00823 0.00025 0.00000 0.04349 0.04346 0.03523 D35 0.01042 -0.00029 0.00000 -0.03786 -0.03788 -0.02746 D36 -3.12119 -0.00023 0.00000 -0.03229 -0.03232 3.12967 D37 -3.12941 -0.00033 0.00000 -0.04355 -0.04356 3.11022 D38 0.02217 -0.00027 0.00000 -0.03798 -0.03800 -0.01584 D39 0.01560 -0.00005 0.00000 -0.03436 -0.03436 -0.01877 D40 -3.12496 -0.00007 0.00000 -0.03528 -0.03528 3.12295 D41 -3.12772 -0.00001 0.00000 -0.02880 -0.02879 3.12667 D42 0.01491 -0.00003 0.00000 -0.02972 -0.02971 -0.01480 D43 -0.00199 0.00027 0.00000 0.01906 0.01905 0.01706 D44 -3.12617 0.00031 0.00000 0.02446 0.02440 -3.10177 D45 3.12950 0.00021 0.00000 0.01339 0.01339 -3.14029 D46 0.00532 0.00026 0.00000 0.01879 0.01873 0.02406 D47 0.01113 -0.00056 0.00000 -0.05647 -0.05639 -0.04526 D48 -3.13418 -0.00041 0.00000 -0.03019 -0.03009 3.11891 D49 -3.09504 -0.00055 0.00000 -0.07780 -0.07742 3.11073 D50 0.04284 -0.00040 0.00000 -0.05152 -0.05112 -0.00828 D51 1.67906 0.00049 0.00000 -0.05204 -0.05195 1.62711 D52 -1.46625 0.00064 0.00000 -0.02576 -0.02566 -1.49190 D53 -1.61036 -0.00054 0.00000 -0.04346 -0.04405 -1.65441 D54 1.52752 -0.00039 0.00000 -0.01718 -0.01775 1.50977 D55 2.83832 -0.00068 0.00000 -0.15039 -0.14874 2.68958 D56 0.69685 -0.00006 0.00000 -0.13565 -0.13377 0.56309 D57 -1.36162 -0.00017 0.00000 -0.14093 -0.14447 -1.50608 D58 2.92777 0.00085 0.00000 -0.53618 -0.52951 2.39825 D59 -1.21807 0.00021 0.00000 -0.55164 -0.54489 -1.76296 D60 3.13827 0.00011 0.00000 0.00882 0.00880 -3.13612 D61 0.00229 0.00005 0.00000 0.01318 0.01317 0.01546 D62 0.00031 -0.00004 0.00000 -0.01694 -0.01693 -0.01662 D63 -3.13566 -0.00010 0.00000 -0.01258 -0.01256 3.13496 D64 3.13948 -0.00001 0.00000 -0.00804 -0.00804 3.13143 D65 -0.00290 -0.00003 0.00000 -0.01565 -0.01565 -0.01855 D66 -0.00563 0.00013 0.00000 0.01685 0.01684 0.01120 D67 3.13518 0.00011 0.00000 0.00924 0.00923 -3.13878 D68 0.00456 -0.00006 0.00000 0.00620 0.00620 0.01076 D69 -3.13533 -0.00005 0.00000 0.00411 0.00411 -3.13122 D70 3.14063 -0.00000 0.00000 0.00193 0.00193 -3.14063 D71 0.00074 0.00001 0.00000 -0.00016 -0.00016 0.00058 D72 -0.00418 0.00007 0.00000 0.00524 0.00524 0.00106 D73 -3.13316 -0.00004 0.00000 0.00480 0.00480 -3.12836 D74 3.13568 0.00006 0.00000 0.00736 0.00737 -3.14014 D75 0.00670 -0.00005 0.00000 0.00692 0.00692 0.01362 D76 -0.00101 0.00002 0.00000 -0.00532 -0.00532 -0.00633 D77 -3.13927 -0.00006 0.00000 -0.00616 -0.00616 3.13775 D78 3.12901 0.00013 0.00000 -0.00489 -0.00489 3.12412 D79 -0.00925 0.00005 0.00000 -0.00573 -0.00573 -0.01498 D80 -0.10896 0.00049 0.00000 0.01288 0.01288 -0.09608 D81 3.04489 0.00038 0.00000 0.01244 0.01244 3.05733 D82 0.00604 -0.00012 0.00000 -0.00599 -0.00600 0.00004 D83 -3.13477 -0.00010 0.00000 0.00160 0.00159 -3.13318 D84 -3.13895 -0.00005 0.00000 -0.00513 -0.00514 3.13910 D85 0.00342 -0.00002 0.00000 0.00245 0.00245 0.00588 D86 -3.05349 -0.00028 0.00000 -0.00405 -0.00405 -3.05755 D87 -0.97925 -0.00029 0.00000 -0.00374 -0.00374 -0.98299 D88 1.15658 -0.00026 0.00000 -0.00448 -0.00448 1.15210 D89 2.31687 -0.00009 0.00000 0.48736 0.50411 2.82098 Item Value Threshold Converged? Maximum Force 0.017324 0.000450 NO RMS Force 0.002339 0.000300 NO Maximum Displacement 0.925917 0.001800 NO RMS Displacement 0.162198 0.001200 NO Predicted change in Energy=-2.998075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152257 -0.124959 0.022271 2 6 0 0.101366 -0.075276 1.532292 3 6 0 1.155877 0.545963 2.217283 4 6 0 1.161356 0.653841 3.596788 5 6 0 0.079251 0.143835 4.311508 6 6 0 -0.979111 -0.492440 3.663419 7 6 0 -0.966316 -0.588646 2.282265 8 1 0 -1.796015 -1.046187 1.755802 9 1 0 -1.800682 -0.888689 4.242545 10 7 0 0.051913 0.281805 5.752734 11 8 0 1.014273 0.838621 6.312535 12 8 0 -0.932877 -0.162396 6.371272 13 1 0 1.984384 1.117262 4.120645 14 1 0 1.995608 0.937843 1.655721 15 6 0 -0.243551 -1.419606 -0.647442 16 6 0 -0.208117 -1.570991 -2.112878 17 6 0 0.136882 -0.528981 -2.973201 18 6 0 0.156766 -0.695895 -4.357898 19 6 0 -0.186980 -1.927330 -4.911951 20 6 0 -0.549525 -2.981076 -4.065222 21 6 0 -0.557846 -2.800041 -2.694493 22 1 0 -0.834094 -3.631031 -2.054924 23 1 0 -0.819340 -3.935365 -4.501848 24 8 0 -0.187252 -2.204606 -6.249844 25 6 0 0.072986 -1.135362 -7.157984 26 1 0 -0.060273 -1.550995 -8.154005 27 1 0 -0.629597 -0.311491 -7.009383 28 1 0 1.096541 -0.766017 -7.052113 29 1 0 0.440026 0.137969 -4.984974 30 1 0 0.408100 0.439620 -2.572995 31 1 0 -0.545342 -2.255312 -0.051524 32 1 0 -0.503161 0.660731 -0.365710 33 1 0 1.170275 0.119760 -0.280239 34 8 0 -2.263631 -0.950209 -0.629164 35 1 0 -2.593663 -1.466131 -1.374229 36 8 0 1.673741 -2.133510 -0.382880 37 1 0 1.446540 -3.030414 -0.102876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511695 0.000000 3 C 2.505088 1.402550 0.000000 4 C 3.794995 2.432558 1.383728 0.000000 5 C 4.298271 2.787928 2.388851 1.393514 0.000000 6 C 3.830534 2.425522 2.779885 2.428991 1.394631 7 C 2.563939 1.402124 2.407335 2.792621 2.397408 8 H 2.765783 2.143054 3.385495 3.876258 3.385914 9 H 4.712533 3.409531 3.860201 3.401481 2.145929 10 N 5.745758 4.235810 3.713210 2.453034 1.448073 11 O 6.421759 4.951700 4.108137 2.725997 2.315406 12 O 6.441175 4.949039 4.703222 3.570689 2.315343 13 H 4.657947 3.415769 2.153043 1.080074 2.147910 14 H 2.682470 2.151696 1.083545 2.131754 3.369878 15 C 1.510394 2.584072 3.745465 4.928127 5.209581 16 C 2.603793 3.952241 5.009219 6.278983 6.655520 17 C 3.022635 4.528418 5.397683 6.753767 7.315940 18 C 4.417224 5.923055 6.765608 8.130685 8.710325 19 C 5.264044 6.711297 7.664621 8.993280 9.456891 20 C 5.035624 6.340307 7.403937 8.651367 8.962703 21 C 3.878287 5.071943 6.185316 7.380052 7.626031 22 H 4.192871 5.136789 6.297541 7.367754 7.457565 23 H 5.994235 7.222108 8.314476 9.516927 9.753081 24 O 6.616617 8.073350 9.003437 10.341452 10.822586 25 C 7.251431 8.754740 9.586195 10.956775 11.540607 26 H 8.302423 9.799398 10.650815 12.018104 12.580974 27 H 7.077446 8.576148 9.436870 10.799549 11.352196 28 H 7.165859 8.669458 9.361972 10.743337 11.445287 29 H 5.022394 6.529541 7.249235 8.627461 9.303481 30 H 2.668259 4.148805 4.849458 6.219285 6.898696 31 H 2.242876 2.771148 3.986073 4.968519 5.018174 32 H 1.094263 2.123575 3.072041 4.297914 4.741598 33 H 1.089844 2.113261 2.533668 3.913651 4.719645 34 O 2.634752 3.321236 4.694020 5.671171 5.576403 35 H 3.359915 4.200657 5.568351 6.580689 6.485682 36 O 2.552124 3.221269 3.769431 4.885655 5.455820 37 H 3.183159 3.635397 4.272950 5.229013 5.606436 6 7 8 9 10 6 C 0.000000 7 C 1.384559 0.000000 8 H 2.147783 1.083932 0.000000 9 H 1.080454 2.151486 2.491730 0.000000 10 N 2.455138 3.720030 4.599333 2.661360 0.000000 11 O 3.572551 4.711995 5.675741 3.897747 1.244813 12 O 2.728285 4.111300 4.777935 2.410823 1.244876 13 H 3.403307 3.872517 4.956250 4.285490 2.663860 14 H 3.863355 3.390533 4.280514 4.943652 4.581905 15 C 4.470370 3.129867 2.885337 5.159312 6.629054 16 C 5.926492 4.566963 4.214680 6.587351 8.085068 17 C 6.729896 5.370338 5.134887 7.480009 8.763933 18 C 8.103897 6.735324 6.427549 8.822494 10.158335 19 C 8.730598 7.359088 6.915514 9.353480 10.893707 20 C 8.130790 6.796178 6.259542 8.658087 10.363416 21 C 6.776837 5.461248 4.941072 7.302081 9.012503 22 H 6.524663 5.299510 4.704078 6.936342 8.778087 23 H 8.862892 7.566131 6.961281 9.311803 11.122053 24 O 10.091151 8.718667 8.247450 10.696963 12.259744 25 C 10.891419 9.513009 9.108057 11.556104 12.988281 26 H 11.900265 10.519637 10.073326 12.535633 14.027441 27 H 10.680056 9.301877 8.872924 11.327422 12.794065 28 H 10.918141 9.561247 9.274953 11.660971 12.890046 29 H 8.786698 7.437642 7.200011 9.551016 10.745682 30 H 6.456465 5.149747 5.079786 7.286611 8.334838 31 H 4.134813 2.898546 2.508505 4.677880 6.362632 32 H 4.217844 2.964326 3.014275 5.031926 6.155246 33 H 4.532889 3.410760 3.782033 5.504465 6.137895 34 O 4.503977 3.207830 2.432270 4.894042 6.899871 35 H 5.378917 4.097339 3.257252 5.701790 7.800510 36 O 5.109135 4.057031 4.218464 5.917410 6.790422 37 H 5.148793 4.180072 4.231549 5.832162 6.870513 11 12 13 14 15 11 O 0.000000 12 O 2.190178 0.000000 13 H 2.413118 3.900418 0.000000 14 H 4.760124 5.658885 2.471471 0.000000 15 C 7.424486 7.163666 5.842435 3.984464 0.000000 16 C 8.848054 8.630772 7.133763 5.035175 1.473661 17 C 9.426825 9.412648 7.513057 5.199360 2.519344 18 C 10.814260 10.797548 8.860780 6.497234 3.801512 19 C 11.622503 11.444758 9.776101 7.490475 4.294999 20 C 11.168411 10.817224 9.498710 7.386800 3.770017 21 C 9.840628 9.449123 8.261616 6.278237 2.488935 22 H 9.664813 9.112737 8.284187 6.530751 2.687033 23 H 11.962607 11.509689 10.379658 8.341927 4.638645 24 O 12.981459 12.806997 11.103957 8.782814 5.657411 25 C 13.646886 13.601441 11.659126 9.256135 6.524426 26 H 14.701894 14.617569 12.726635 10.327229 7.509949 27 H 13.472141 13.384923 11.521795 9.139834 6.469254 28 H 13.460886 13.589341 11.365101 8.918398 6.575928 29 H 11.333772 11.442876 9.287430 6.867201 4.659130 30 H 8.915116 9.064246 6.910042 4.544275 2.754836 31 H 7.246107 6.766299 5.931338 4.423500 1.069860 32 H 6.850782 6.800671 5.150115 3.225960 2.115318 33 H 6.633684 6.981795 4.585364 2.257958 2.122119 34 O 7.882370 7.169216 6.699310 5.189080 2.073980 35 H 8.798604 8.028121 7.604346 6.001757 2.460368 36 O 7.355069 7.503221 5.562891 3.700365 2.062925 37 H 7.504251 7.470057 5.943957 4.375066 2.397428 16 17 18 19 20 16 C 0.000000 17 C 1.394620 0.000000 18 C 2.437016 1.394863 0.000000 19 C 2.821742 2.412264 1.393401 0.000000 20 C 2.432396 2.770639 2.409680 1.399560 0.000000 21 C 1.403976 2.391242 2.775791 2.411697 1.382658 22 H 2.153828 3.377684 3.860119 3.388799 2.131835 23 H 3.416290 3.854164 3.386395 2.144824 1.083564 24 O 4.185259 3.694479 2.444180 1.366324 2.346640 25 C 5.071674 4.228970 2.835600 2.395717 3.655045 26 H 6.042968 5.284327 3.897271 3.266282 4.359202 27 H 5.073435 4.114069 2.792222 2.684412 3.975070 28 H 5.171669 4.196982 2.854275 2.752521 4.066638 29 H 3.404345 2.141016 1.081106 2.159613 3.399059 30 H 2.152670 1.082549 2.130363 3.380427 3.852915 31 H 2.197998 3.461480 4.633529 4.884643 4.078789 32 H 2.849601 2.936678 4.267728 5.240833 5.191464 33 H 2.849065 2.956486 4.280164 5.242659 5.186425 34 O 2.609964 3.381480 4.452691 4.858961 4.343855 35 H 2.499485 3.300127 4.130424 4.303522 3.703377 36 O 2.617387 3.412655 4.490960 4.900742 4.384168 37 H 2.984614 4.026306 5.021824 5.197344 4.436992 21 22 23 24 25 21 C 0.000000 22 H 1.084392 0.000000 23 H 2.150320 2.465822 0.000000 24 O 3.623866 4.477773 2.539794 0.000000 25 C 4.805399 5.752598 3.961227 1.426788 0.000000 26 H 5.622630 6.490311 4.427150 2.017216 1.087458 27 H 4.981597 5.967230 4.410918 2.087212 1.092918 28 H 5.085578 6.075159 4.496579 2.088373 1.093293 29 H 3.856676 4.941046 4.290859 2.735148 2.545204 30 H 3.382783 4.287383 4.936354 4.567888 4.859526 31 H 2.698549 2.447364 4.764770 6.208862 7.220691 32 H 4.171709 4.624087 6.191261 6.552327 7.049317 33 H 4.164164 4.608192 6.182604 6.548416 7.076917 34 O 3.255328 3.356066 5.098512 6.121839 6.936826 35 H 2.768928 2.871624 4.362034 5.487056 6.377479 36 O 3.281432 3.365640 5.140821 6.155455 7.032834 37 H 3.284374 3.061458 5.030319 6.413771 7.433197 26 27 28 29 30 26 H 0.000000 27 H 1.780634 0.000000 28 H 1.780049 1.785490 0.000000 29 H 3.625694 2.333311 2.349738 0.000000 30 H 5.943870 4.617632 4.689351 2.430978 0.000000 31 H 8.147487 7.224772 7.343162 5.571146 3.811761 32 H 8.108354 6.715623 7.021584 4.743467 2.398206 33 H 8.142595 6.979033 6.829957 4.761105 2.437201 34 O 7.863775 6.617041 7.251135 5.240894 3.584446 35 H 7.238137 6.078298 6.807799 4.981354 3.752267 36 O 7.983515 7.248149 6.832413 5.278346 3.608248 37 H 8.323451 7.707317 7.317233 5.906488 4.384174 31 32 33 34 35 31 H 0.000000 32 H 2.933223 0.000000 33 H 2.938813 1.760780 0.000000 34 O 2.233714 2.400789 3.613626 0.000000 35 H 2.562805 3.148150 4.228368 0.964479 0.000000 36 O 2.246990 3.542172 2.311112 4.118708 4.431580 37 H 2.137993 4.182699 3.167235 4.285977 4.515148 36 37 36 O 0.000000 37 H 0.966674 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.234240 -0.551425 -0.455925 2 6 0 1.723898 -0.346531 -0.300494 3 6 0 2.541060 -1.474661 -0.137048 4 6 0 3.915253 -1.364212 -0.018310 5 6 0 4.491947 -0.097169 -0.080807 6 6 0 3.707998 1.046780 -0.228463 7 6 0 2.334879 0.914611 -0.347123 8 1 0 1.710201 1.787203 -0.499665 9 1 0 4.179899 2.018116 -0.263039 10 7 0 5.931683 0.032525 0.004378 11 8 0 6.611396 -0.999801 0.152207 12 8 0 6.429053 1.171051 -0.073692 13 1 0 4.538344 -2.234658 0.125357 14 1 0 2.085990 -2.456705 -0.086365 15 6 0 -0.681555 0.383940 0.297534 16 6 0 -2.147426 0.251560 0.224237 17 6 0 -2.782458 -0.698218 -0.575527 18 6 0 -4.172492 -0.799236 -0.632492 19 6 0 -4.961392 0.073381 0.114329 20 6 0 -4.342381 1.042398 0.912202 21 6 0 -2.963051 1.124484 0.961739 22 1 0 -2.502292 1.877043 1.592027 23 1 0 -4.960946 1.720594 1.487995 24 8 0 -6.327243 0.053687 0.144416 25 6 0 -7.006000 -0.845471 -0.731100 26 1 0 -8.066334 -0.637547 -0.608524 27 1 0 -6.718706 -0.675328 -1.771765 28 1 0 -6.806191 -1.886274 -0.462594 29 1 0 -4.620271 -1.557639 -1.259476 30 1 0 -2.196833 -1.389736 -1.167774 31 1 0 -0.265146 1.154962 0.911317 32 1 0 -0.011057 -0.467570 -1.519038 33 1 0 0.009305 -1.572439 -0.148201 34 8 0 -0.622333 1.830327 -1.187677 35 1 0 -1.460563 2.287773 -1.052273 36 8 0 -0.512869 -0.811165 1.970533 37 1 0 -0.416339 -0.109641 2.628564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1821713 0.0959733 0.0937691 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1557.8330490238 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.03D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.52D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999822 0.018847 -0.000063 -0.000499 Ang= 2.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23823372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 331. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1566 87. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2026 1014. Error on total polarization charges = 0.02506 SCF Done: E(RB3LYP) = -1012.37150382 A.U. after 16 cycles NFock= 16 Conv=0.67D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002437616 0.002930355 -0.001598375 2 6 0.002157710 -0.000868404 -0.001309003 3 6 0.000458372 -0.001706102 -0.000131007 4 6 -0.001371841 0.000574767 0.000815222 5 6 0.000173240 -0.001221433 -0.003224137 6 6 -0.000637203 0.001600300 0.001051119 7 6 -0.000188495 -0.000303823 -0.003898113 8 1 0.000677118 -0.000627373 0.000318311 9 1 -0.000185309 0.000301753 -0.000275427 10 7 0.000246359 -0.000159107 0.013707887 11 8 -0.013442045 -0.007241655 -0.005424076 12 8 0.013544129 0.006525602 -0.006188236 13 1 -0.000274790 0.000747818 -0.000245741 14 1 -0.000122058 -0.000115083 0.000244578 15 6 0.005803435 0.003442731 0.002234432 16 6 -0.001661930 -0.000504281 0.000264465 17 6 0.001035582 -0.000184130 0.000359741 18 6 -0.000331099 0.000175878 0.000168649 19 6 0.000848760 -0.000396063 0.000725328 20 6 0.000090786 0.000100770 -0.000341170 21 6 0.000682564 -0.000355833 0.000412396 22 1 -0.000087019 0.000092560 0.000086663 23 1 0.000066570 -0.000027293 0.000055396 24 8 -0.001288936 0.000289825 -0.000841053 25 6 0.000476140 -0.000086199 -0.000109268 26 1 0.000150199 -0.000029162 -0.000026605 27 1 -0.000109019 -0.000086356 -0.000137205 28 1 -0.000078143 0.000031921 0.000108023 29 1 0.000000865 -0.000026925 0.000103439 30 1 -0.000106628 0.000047851 0.000094481 31 1 -0.001324874 -0.000776033 -0.000191709 32 1 -0.000870138 0.000568062 0.001012152 33 1 -0.001510614 0.000459214 -0.000971278 34 8 0.000206060 0.000609600 0.002377781 35 1 0.000398256 -0.000186779 0.000195717 36 8 -0.003891223 -0.003666521 0.001885215 37 1 0.002902835 0.000069547 -0.001308593 ------------------------------------------------------------------- Cartesian Forces: Max 0.013707887 RMS 0.002839578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016120239 RMS 0.002206530 Search for a saddle point. Step number 22 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03563 -0.00152 0.00091 0.00408 0.00483 Eigenvalues --- 0.00593 0.00924 0.01300 0.01356 0.01447 Eigenvalues --- 0.01590 0.01707 0.01743 0.01881 0.01906 Eigenvalues --- 0.02093 0.02184 0.02258 0.02404 0.02478 Eigenvalues --- 0.02599 0.02604 0.02719 0.02745 0.02845 Eigenvalues --- 0.03141 0.03188 0.03546 0.03727 0.04093 Eigenvalues --- 0.04177 0.04505 0.04946 0.06093 0.07292 Eigenvalues --- 0.07785 0.08501 0.08796 0.08855 0.09046 Eigenvalues --- 0.10150 0.10775 0.10832 0.11077 0.11555 Eigenvalues --- 0.11807 0.11837 0.12076 0.12325 0.12709 Eigenvalues --- 0.13648 0.14735 0.15861 0.17691 0.18213 Eigenvalues --- 0.18554 0.18737 0.19013 0.19168 0.19571 Eigenvalues --- 0.19612 0.20175 0.21639 0.22213 0.23386 Eigenvalues --- 0.23976 0.27104 0.27457 0.29335 0.29690 Eigenvalues --- 0.31052 0.31520 0.32414 0.32710 0.33195 Eigenvalues --- 0.33200 0.33430 0.33781 0.34002 0.34522 Eigenvalues --- 0.34711 0.34918 0.34961 0.35298 0.35314 Eigenvalues --- 0.35606 0.36032 0.38122 0.38725 0.39249 Eigenvalues --- 0.39973 0.41288 0.42115 0.43402 0.44031 Eigenvalues --- 0.45128 0.46451 0.48003 0.48189 0.49473 Eigenvalues --- 0.49517 0.56590 0.91362 1.04475 2.06243 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D8 D49 1 -0.57927 0.50901 0.20961 -0.18419 0.17987 D12 D16 D15 D11 D47 1 -0.17736 -0.17699 0.17598 0.17560 -0.16950 RFO step: Lambda0=3.045377740D-05 Lambda=-3.69725454D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11093993 RMS(Int)= 0.02395031 Iteration 2 RMS(Cart)= 0.02570612 RMS(Int)= 0.00295195 Iteration 3 RMS(Cart)= 0.00218568 RMS(Int)= 0.00191245 Iteration 4 RMS(Cart)= 0.00000508 RMS(Int)= 0.00191245 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00191245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85669 -0.00468 0.00000 -0.01235 -0.01235 2.84434 R2 2.85423 -0.00242 0.00000 -0.01114 -0.01114 2.84309 R3 2.06786 0.00057 0.00000 0.00079 0.00079 2.06865 R4 2.05951 -0.00104 0.00000 -0.00209 -0.00209 2.05742 R5 2.65043 -0.00098 0.00000 -0.00720 -0.00714 2.64329 R6 2.64963 -0.00175 0.00000 -0.00289 -0.00281 2.64682 R7 2.61487 0.00045 0.00000 0.00513 0.00511 2.61997 R8 2.04760 -0.00026 0.00000 -0.00102 -0.00102 2.04659 R9 2.63336 -0.00011 0.00000 -0.00674 -0.00681 2.62655 R10 2.04104 -0.00001 0.00000 0.00039 0.00039 2.04144 R11 2.63547 -0.00095 0.00000 -0.00741 -0.00747 2.62800 R12 2.73646 0.00199 0.00000 0.00814 0.00814 2.74460 R13 2.61644 -0.00015 0.00000 0.00231 0.00233 2.61876 R14 2.04176 -0.00012 0.00000 -0.00012 -0.00012 2.04165 R15 2.04834 -0.00041 0.00000 -0.00491 -0.00491 2.04342 R16 2.35236 -0.01607 0.00000 -0.04948 -0.04948 2.30287 R17 2.35247 -0.01612 0.00000 -0.05010 -0.05010 2.30238 R18 2.78481 -0.00083 0.00000 -0.00226 -0.00226 2.78255 R19 2.02174 0.00169 0.00000 0.00127 0.00563 2.02737 R20 3.91925 -0.00046 0.00000 -0.04782 -0.04782 3.87143 R21 3.89836 0.00093 0.00000 0.03097 0.02978 3.92815 R22 2.63545 -0.00032 0.00000 -0.00177 -0.00177 2.63368 R23 2.65313 -0.00010 0.00000 -0.00072 -0.00072 2.65242 R24 2.63591 0.00003 0.00000 0.00096 0.00096 2.63687 R25 2.04572 0.00005 0.00000 0.00011 0.00011 2.04583 R26 2.63315 0.00036 0.00000 0.00000 0.00001 2.63315 R27 2.04299 -0.00008 0.00000 -0.00020 -0.00020 2.04280 R28 2.64479 -0.00002 0.00000 0.00038 0.00038 2.64517 R29 2.58198 0.00096 0.00000 0.00286 0.00286 2.58484 R30 2.61284 0.00026 0.00000 0.00005 0.00005 2.61289 R31 2.04764 -0.00001 0.00000 -0.00001 -0.00001 2.04762 R32 2.04920 0.00000 0.00000 -0.00045 -0.00045 2.04875 R33 2.69624 0.00005 0.00000 -0.00041 -0.00041 2.69583 R34 2.05500 0.00002 0.00000 0.00003 0.00003 2.05503 R35 2.06532 -0.00002 0.00000 0.00013 0.00013 2.06545 R36 2.06602 -0.00005 0.00000 -0.00016 -0.00016 2.06586 R37 4.24619 -0.00088 0.00000 -0.03635 -0.03734 4.20885 R38 1.82260 -0.00019 0.00000 0.00001 0.00001 1.82261 R39 1.82675 -0.00112 0.00000 -0.00042 -0.00042 1.82633 A1 2.05134 -0.01050 0.00000 -0.05541 -0.05546 1.99588 A2 1.88641 0.00214 0.00000 -0.00956 -0.00992 1.87650 A3 1.87688 0.00436 0.00000 0.03910 0.03944 1.91632 A4 1.87682 0.00328 0.00000 0.01601 0.01520 1.89202 A5 1.89039 0.00275 0.00000 0.01361 0.01405 1.90443 A6 1.87533 -0.00157 0.00000 -0.00047 -0.00064 1.87469 A7 2.06814 0.00630 0.00000 0.03582 0.03576 2.10391 A8 2.15064 -0.00762 0.00000 -0.03826 -0.03828 2.11236 A9 2.06401 0.00132 0.00000 0.00200 0.00195 2.06597 A10 2.12282 -0.00130 0.00000 -0.00485 -0.00498 2.11784 A11 2.08260 0.00078 0.00000 0.00599 0.00601 2.08861 A12 2.07764 0.00053 0.00000 -0.00092 -0.00091 2.07673 A13 2.07113 0.00013 0.00000 0.00251 0.00228 2.07341 A14 2.11766 -0.00029 0.00000 -0.00546 -0.00536 2.11230 A15 2.09439 0.00016 0.00000 0.00291 0.00302 2.09741 A16 2.11522 0.00041 0.00000 0.00328 0.00301 2.11823 A17 2.08318 -0.00008 0.00000 -0.00163 -0.00150 2.08168 A18 2.08478 -0.00033 0.00000 -0.00164 -0.00150 2.08327 A19 2.08088 -0.00059 0.00000 -0.00391 -0.00411 2.07677 A20 2.08896 0.00052 0.00000 0.00595 0.00601 2.09497 A21 2.11324 0.00007 0.00000 -0.00185 -0.00179 2.11145 A22 2.11200 0.00004 0.00000 0.00197 0.00191 2.11391 A23 2.06875 0.00006 0.00000 0.00902 0.00903 2.07778 A24 2.10222 -0.00010 0.00000 -0.01079 -0.01079 2.09143 A25 2.06645 0.00155 0.00000 0.00385 0.00385 2.07029 A26 2.06628 0.00173 0.00000 0.00378 0.00378 2.07006 A27 2.15046 -0.00328 0.00000 -0.00763 -0.00763 2.14283 A28 2.12079 0.00046 0.00000 0.00005 0.00003 2.12082 A29 2.09036 0.00044 0.00000 0.01435 0.01541 2.10577 A30 1.62817 -0.00371 0.00000 -0.01761 -0.01756 1.61061 A31 1.56701 0.00395 0.00000 0.03005 0.03013 1.59713 A32 2.07195 -0.00088 0.00000 -0.01446 -0.01551 2.05644 A33 1.62626 0.00279 0.00000 0.04066 0.04065 1.66691 A34 1.64049 -0.00147 0.00000 0.00006 0.00021 1.64070 A35 1.46774 -0.00035 0.00000 -0.01919 -0.01856 1.44918 A36 2.14437 -0.00020 0.00000 -0.00192 -0.00193 2.14244 A37 2.08965 -0.00010 0.00000 0.00072 0.00071 2.09037 A38 2.04895 0.00031 0.00000 0.00105 0.00105 2.05000 A39 2.12529 -0.00017 0.00000 -0.00017 -0.00017 2.12511 A40 2.09721 -0.00000 0.00000 -0.00053 -0.00053 2.09668 A41 2.06064 0.00017 0.00000 0.00075 0.00074 2.06139 A42 2.09089 0.00011 0.00000 -0.00066 -0.00065 2.09024 A43 2.07972 -0.00013 0.00000 0.00026 0.00026 2.07998 A44 2.11257 0.00001 0.00000 0.00040 0.00039 2.11296 A45 2.08144 -0.00013 0.00000 0.00061 0.00060 2.08204 A46 2.17578 0.00021 0.00000 -0.00002 -0.00003 2.17575 A47 2.02591 -0.00008 0.00000 -0.00051 -0.00052 2.02539 A48 2.09758 -0.00000 0.00000 -0.00064 -0.00063 2.09694 A49 2.07579 0.00006 0.00000 0.00047 0.00047 2.07626 A50 2.10981 -0.00005 0.00000 0.00017 0.00017 2.10998 A51 2.12211 -0.00011 0.00000 -0.00012 -0.00012 2.12199 A52 2.08285 -0.00006 0.00000 -0.00135 -0.00135 2.08150 A53 2.07819 0.00017 0.00000 0.00151 0.00150 2.07969 A54 2.06137 0.00053 0.00000 -0.00033 -0.00033 2.06104 A55 1.84855 0.00001 0.00000 -0.00003 -0.00003 1.84852 A56 1.94027 0.00004 0.00000 0.00059 0.00059 1.94086 A57 1.94153 -0.00008 0.00000 -0.00070 -0.00070 1.94082 A58 1.91121 -0.00002 0.00000 -0.00063 -0.00063 1.91057 A59 1.90979 -0.00001 0.00000 0.00051 0.00051 1.91030 A60 1.91136 0.00005 0.00000 0.00026 0.00026 1.91162 A61 1.77769 -0.00072 0.00000 0.01113 0.01113 1.78881 A62 1.71105 0.00269 0.00000 0.06537 0.04716 1.75821 A63 1.23965 0.00225 0.00000 0.00331 0.02136 1.26101 A64 3.19517 0.00024 0.00000 0.01243 0.01257 3.20774 A65 2.96164 -0.00176 0.00000 -0.05554 -0.05582 2.90582 D1 2.39629 0.00043 0.00000 0.04465 0.04415 2.44043 D2 -0.77591 0.00039 0.00000 0.02750 0.02702 -0.74889 D3 -1.76029 -0.00088 0.00000 0.01892 0.01922 -1.74108 D4 1.35069 -0.00092 0.00000 0.00178 0.00209 1.35279 D5 0.25942 0.00062 0.00000 0.03365 0.03382 0.29324 D6 -2.91278 0.00058 0.00000 0.01650 0.01670 -2.89608 D7 -3.12651 -0.00107 0.00000 0.06676 0.06673 -3.05978 D8 0.00053 0.00041 0.00000 0.06177 0.06156 0.06209 D9 1.48537 -0.00210 0.00000 0.02976 0.02973 1.51510 D10 -1.47628 -0.00035 0.00000 0.08530 0.08555 -1.39072 D11 1.02514 0.00076 0.00000 0.10522 0.10525 1.13038 D12 -2.13101 0.00225 0.00000 0.10024 0.10008 -2.03092 D13 -0.64617 -0.00027 0.00000 0.06823 0.06825 -0.57792 D14 2.67537 0.00149 0.00000 0.12377 0.12407 2.79945 D15 -0.99657 -0.00051 0.00000 0.09047 0.09040 -0.90617 D16 2.13047 0.00097 0.00000 0.08549 0.08524 2.21571 D17 -2.66788 -0.00155 0.00000 0.05348 0.05340 -2.61448 D18 0.65366 0.00021 0.00000 0.10902 0.10923 0.76289 D19 3.11668 -0.00040 0.00000 -0.01556 -0.01587 3.10081 D20 -0.04223 -0.00008 0.00000 -0.00040 -0.00067 -0.04290 D21 0.00415 -0.00020 0.00000 0.00149 0.00154 0.00570 D22 3.12843 0.00012 0.00000 0.01665 0.01675 -3.13801 D23 -3.11665 0.00009 0.00000 0.00708 0.00676 -3.10989 D24 0.00261 0.00034 0.00000 0.01734 0.01713 0.01974 D25 -0.00559 0.00013 0.00000 -0.00947 -0.00942 -0.01501 D26 3.11367 0.00038 0.00000 0.00079 0.00095 3.11462 D27 -0.01413 0.00050 0.00000 0.02707 0.02694 0.01282 D28 3.12196 0.00031 0.00000 0.01994 0.01987 -3.14136 D29 -3.13845 0.00018 0.00000 0.01189 0.01177 -3.12668 D30 -0.00236 -0.00001 0.00000 0.00475 0.00470 0.00234 D31 0.02589 -0.00073 0.00000 -0.04865 -0.04870 -0.02281 D32 -3.11179 -0.00074 0.00000 -0.05100 -0.05103 3.12037 D33 -3.11028 -0.00055 0.00000 -0.04159 -0.04166 3.13125 D34 0.03523 -0.00055 0.00000 -0.04394 -0.04399 -0.00876 D35 -0.02746 0.00069 0.00000 0.04125 0.04126 0.01380 D36 3.12967 0.00026 0.00000 0.02713 0.02709 -3.12643 D37 3.11022 0.00070 0.00000 0.04360 0.04359 -3.12938 D38 -0.01584 0.00027 0.00000 0.02948 0.02942 0.01358 D39 -0.01877 0.00026 0.00000 -0.00133 -0.00134 -0.02010 D40 3.12295 -0.00016 0.00000 -0.00371 -0.00372 3.11922 D41 3.12667 0.00025 0.00000 -0.00364 -0.00363 3.12304 D42 -0.01480 -0.00017 0.00000 -0.00603 -0.00602 -0.02082 D43 0.01706 -0.00038 0.00000 -0.01153 -0.01157 0.00550 D44 -3.10177 -0.00064 0.00000 -0.02225 -0.02227 -3.12404 D45 -3.14029 0.00006 0.00000 0.00287 0.00281 -3.13748 D46 0.02406 -0.00020 0.00000 -0.00785 -0.00789 0.01617 D47 -0.04526 0.00217 0.00000 -0.01391 -0.01390 -0.05916 D48 3.11891 0.00187 0.00000 -0.00606 -0.00605 3.11286 D49 3.11073 0.00069 0.00000 -0.00921 -0.00912 3.10161 D50 -0.00828 0.00039 0.00000 -0.00136 -0.00128 -0.00956 D51 1.62711 -0.00042 0.00000 -0.00938 -0.00926 1.61785 D52 -1.49190 -0.00072 0.00000 -0.00153 -0.00141 -1.49331 D53 -1.65441 -0.00162 0.00000 -0.04931 -0.04951 -1.70392 D54 1.50977 -0.00192 0.00000 -0.04146 -0.04166 1.46810 D55 2.68958 -0.00002 0.00000 -0.11514 -0.11578 2.57381 D56 0.56309 -0.00039 0.00000 -0.11756 -0.11795 0.44514 D57 -1.50608 0.00074 0.00000 -0.09933 -0.09830 -1.60438 D58 2.39825 0.00058 0.00000 -0.37462 -0.37636 2.02189 D59 -1.76296 0.00130 0.00000 -0.37218 -0.37364 -2.13659 D60 -3.13612 -0.00001 0.00000 0.01347 0.01347 -3.12266 D61 0.01546 -0.00020 0.00000 0.00710 0.00710 0.02256 D62 -0.01662 0.00028 0.00000 0.00579 0.00579 -0.01083 D63 3.13496 0.00009 0.00000 -0.00058 -0.00058 3.13439 D64 3.13143 0.00002 0.00000 -0.01303 -0.01303 3.11840 D65 -0.01855 0.00018 0.00000 -0.00793 -0.00795 -0.02649 D66 0.01120 -0.00025 0.00000 -0.00556 -0.00556 0.00565 D67 -3.13878 -0.00009 0.00000 -0.00047 -0.00047 -3.13925 D68 0.01076 -0.00013 0.00000 -0.00217 -0.00217 0.00858 D69 -3.13122 -0.00015 0.00000 -0.00254 -0.00254 -3.13376 D70 -3.14063 0.00005 0.00000 0.00407 0.00407 -3.13656 D71 0.00058 0.00003 0.00000 0.00370 0.00370 0.00428 D72 0.00106 -0.00005 0.00000 -0.00189 -0.00189 -0.00083 D73 -3.12836 -0.00016 0.00000 -0.01103 -0.01103 -3.13939 D74 -3.14014 -0.00003 0.00000 -0.00152 -0.00152 3.14153 D75 0.01362 -0.00013 0.00000 -0.01066 -0.01066 0.00297 D76 -0.00633 0.00008 0.00000 0.00212 0.00212 -0.00421 D77 3.13775 0.00005 0.00000 0.00174 0.00174 3.13949 D78 3.12412 0.00017 0.00000 0.01048 0.01048 3.13461 D79 -0.01498 0.00014 0.00000 0.01011 0.01011 -0.00487 D80 -0.09608 0.00044 0.00000 0.05324 0.05324 -0.04284 D81 3.05733 0.00034 0.00000 0.04436 0.04436 3.10169 D82 0.00004 0.00009 0.00000 0.00171 0.00170 0.00175 D83 -3.13318 -0.00007 0.00000 -0.00336 -0.00336 -3.13655 D84 3.13910 0.00011 0.00000 0.00209 0.00209 3.14119 D85 0.00588 -0.00004 0.00000 -0.00298 -0.00298 0.00289 D86 -3.05755 -0.00032 0.00000 -0.03112 -0.03112 -3.08867 D87 -0.98299 -0.00031 0.00000 -0.03158 -0.03158 -1.01457 D88 1.15210 -0.00027 0.00000 -0.03133 -0.03133 1.12077 D89 2.82098 -0.00009 0.00000 0.41161 0.40777 -3.05443 Item Value Threshold Converged? Maximum Force 0.016120 0.000450 NO RMS Force 0.002207 0.000300 NO Maximum Displacement 0.743110 0.001800 NO RMS Displacement 0.122160 0.001200 NO Predicted change in Energy=-2.535135D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141197 -0.008607 -0.019476 2 6 0 0.135882 -0.014756 1.485661 3 6 0 1.150992 0.627029 2.202752 4 6 0 1.137003 0.672758 3.588358 5 6 0 0.095950 0.051669 4.268288 6 6 0 -0.935633 -0.585092 3.586849 7 6 0 -0.910017 -0.610910 2.201535 8 1 0 -1.713511 -1.088088 1.657498 9 1 0 -1.741592 -1.048959 4.136852 10 7 0 0.085184 0.070330 5.720509 11 8 0 1.005927 0.615037 6.304101 12 8 0 -0.845340 -0.457239 6.303784 13 1 0 1.923573 1.170035 4.137022 14 1 0 1.968100 1.097909 1.670296 15 6 0 -0.268085 -1.313434 -0.646717 16 6 0 -0.220695 -1.514943 -2.104556 17 6 0 0.134866 -0.502996 -2.994438 18 6 0 0.151425 -0.710595 -4.374180 19 6 0 -0.204340 -1.954845 -4.890755 20 6 0 -0.573152 -2.980815 -4.012861 21 6 0 -0.578009 -2.758697 -2.648143 22 1 0 -0.861849 -3.566068 -1.982578 23 1 0 -0.850705 -3.945653 -4.420473 24 8 0 -0.220958 -2.268567 -6.222027 25 6 0 0.099241 -1.240983 -7.158320 26 1 0 -0.026729 -1.685013 -8.142989 27 1 0 -0.575520 -0.387426 -7.054604 28 1 0 1.133077 -0.906056 -7.039542 29 1 0 0.441015 0.101815 -5.025865 30 1 0 0.411563 0.475330 -2.622475 31 1 0 -0.588520 -2.136389 -0.037582 32 1 0 -0.557680 0.767160 -0.348238 33 1 0 1.129367 0.267583 -0.383613 34 8 0 -2.254326 -0.815782 -0.581508 35 1 0 -2.604727 -1.252638 -1.366748 36 8 0 1.619797 -2.122468 -0.326878 37 1 0 1.408000 -2.835342 0.290361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505159 0.000000 3 C 2.522304 1.398769 0.000000 4 C 3.804255 2.428221 1.386431 0.000000 5 C 4.288427 2.783707 2.389684 1.389910 0.000000 6 C 3.807555 2.426606 2.781899 2.424460 1.390678 7 C 2.529963 1.400636 2.404215 2.785924 2.392164 8 H 2.723503 2.145187 3.382943 3.867070 3.374821 9 H 4.679989 3.409296 3.862217 3.398745 2.145977 10 N 5.740802 4.236007 3.717590 2.452613 1.452381 11 O 6.412825 4.936698 4.103931 2.719517 2.299995 12 O 6.415462 4.936892 4.688223 3.546845 2.299621 13 H 4.673600 3.410174 2.152472 1.080282 2.146668 14 H 2.723469 2.151543 1.083007 2.133176 3.368847 15 C 1.504498 2.529187 3.728089 4.884168 5.114030 16 C 2.597608 3.907347 5.002246 6.248091 6.570211 17 C 3.015768 4.506625 5.414818 6.761648 7.283980 18 C 4.410934 5.901031 6.785604 8.141686 8.676197 19 C 5.257052 6.673708 7.669475 8.977687 9.381064 20 C 5.029059 6.287605 7.390742 8.605333 8.844269 21 C 3.871710 5.012702 6.163097 7.321892 7.495959 22 H 4.185140 5.063197 6.257043 7.279999 7.285515 23 H 5.987735 7.162940 8.293571 9.456325 9.610895 24 O 6.611370 8.038374 9.013525 10.331463 10.748518 25 C 7.244557 8.730600 9.603402 10.964965 11.499493 26 H 8.296384 9.773797 10.666158 12.022390 12.532794 27 H 7.081681 8.577942 9.471462 10.831868 11.351280 28 H 7.146367 8.629478 9.368600 10.744531 11.395609 29 H 5.016573 6.519713 7.282364 8.661132 9.300691 30 H 2.661371 4.146440 4.883911 6.256173 6.910986 31 H 2.249505 2.710416 3.959985 4.900631 4.878178 32 H 1.094681 2.110830 3.073556 4.286917 4.717147 33 H 1.088741 2.135629 2.611313 3.992591 4.770194 34 O 2.589583 3.260049 4.629254 5.577154 5.458643 35 H 3.301947 4.144819 5.511797 6.500829 6.383455 36 O 2.597915 3.151150 3.765440 4.834816 5.307027 37 H 3.113073 3.317037 3.963750 4.822551 5.087260 6 7 8 9 10 6 C 0.000000 7 C 1.385791 0.000000 8 H 2.140208 1.081332 0.000000 9 H 1.080392 2.151478 2.479822 0.000000 10 N 2.454415 3.719905 4.591873 2.664186 0.000000 11 O 3.548722 4.690931 5.646849 3.874882 1.218627 12 O 2.721440 4.105636 4.768612 2.418469 1.218365 13 H 3.399738 3.866149 4.947276 4.284550 2.663918 14 H 3.864884 3.389076 4.281706 4.945175 4.583178 15 C 4.347319 3.003024 2.729367 5.012355 6.525425 16 C 5.811010 4.453634 4.069860 6.440920 7.989887 17 C 6.668286 5.301091 5.039776 7.394219 8.733927 18 C 8.035884 6.661579 6.324685 8.725576 10.125067 19 C 8.618630 7.252912 6.775581 9.202254 10.806669 20 C 7.976620 6.659478 6.085705 8.456663 10.221614 21 C 6.612683 5.314376 4.755928 7.093186 8.858756 22 H 6.317450 5.122703 4.485072 6.675119 8.570754 23 H 8.684341 7.414514 6.771399 9.078124 10.947307 24 O 9.977920 8.612725 8.106058 10.540691 12.173264 25 C 10.814796 9.435173 9.001561 11.445806 12.945423 26 H 11.816303 10.437580 9.962485 12.415306 13.974632 27 H 10.649378 9.264877 8.814004 11.271470 12.800374 28 H 10.830640 9.468836 9.152853 11.541054 12.840184 29 H 8.749047 7.387054 7.122162 9.489122 10.752309 30 H 6.441671 5.118356 5.027762 7.255897 8.359183 31 H 3.957715 2.728387 2.288633 4.465197 6.203153 32 H 4.178078 2.919685 2.966626 4.981563 6.142356 33 H 4.555858 3.407907 3.753124 5.514553 6.195929 34 O 4.378055 3.097494 2.319435 4.751862 6.780407 35 H 5.269688 4.002062 3.157120 5.574594 7.695133 36 O 4.920468 3.882993 4.014802 5.690013 6.613190 37 H 4.628507 3.738167 3.829594 5.282669 6.299150 11 12 13 14 15 11 O 0.000000 12 O 2.139384 0.000000 13 H 2.417919 3.874243 0.000000 14 H 4.757215 5.639428 2.468182 0.000000 15 C 7.325024 7.026788 5.818517 4.022890 0.000000 16 C 8.760532 8.497593 7.124905 5.085992 1.472462 17 C 9.405933 9.349857 7.540307 5.261500 2.516143 18 C 10.794127 10.727379 8.894821 6.565568 3.799130 19 C 11.549626 11.312445 9.787423 7.555541 4.292707 20 C 11.039174 10.624297 9.480706 7.442595 3.768840 21 C 9.697093 9.246901 8.229903 6.324950 2.488081 22 H 9.467802 8.850361 8.224278 6.565423 2.685413 23 H 11.800994 11.277355 10.348797 8.395275 4.637807 24 O 12.912177 12.671492 11.123529 8.855162 5.656729 25 C 13.619974 13.517941 11.692987 9.322419 6.522358 26 H 14.665436 14.521942 12.757494 10.393486 7.509355 27 H 13.489288 13.361295 11.572538 9.208696 6.481745 28 H 13.430663 13.496663 11.395202 8.976325 6.557242 29 H 11.355644 11.416137 9.343316 6.939939 4.656467 30 H 8.947433 9.062427 6.961292 4.608502 2.750494 31 H 7.094333 6.564939 5.888155 4.462492 1.072837 32 H 6.835322 6.769882 5.141642 3.250144 2.121750 33 H 6.697872 7.010429 4.677748 2.368851 2.126431 34 O 7.751652 7.037118 6.607786 5.153805 2.048673 35 H 8.681415 7.909814 7.527704 5.971553 2.445820 36 O 7.200045 7.267432 5.555111 3.805370 2.078685 37 H 6.944916 6.847932 5.577246 4.205758 2.450221 16 17 18 19 20 16 C 0.000000 17 C 1.393682 0.000000 18 C 2.436523 1.395371 0.000000 19 C 2.820761 2.412249 1.393404 0.000000 20 C 2.432003 2.770932 2.410282 1.399763 0.000000 21 C 1.403598 2.390878 2.775968 2.411456 1.382684 22 H 2.152458 3.376346 3.860079 3.389079 2.132584 23 H 3.415953 3.854453 3.387034 2.145290 1.083556 24 O 4.185872 3.696104 2.445503 1.367839 2.347712 25 C 5.071287 4.228925 2.834690 2.396583 3.656917 26 H 6.043941 5.284965 3.896812 3.268238 4.362985 27 H 5.089221 4.123463 2.795989 2.697557 3.997233 28 H 5.153400 4.185899 2.847104 2.739695 4.046806 29 H 3.403793 2.141545 1.081002 2.159765 3.399605 30 H 2.151552 1.082608 2.131329 3.380855 3.853281 31 H 2.189491 3.454600 4.624553 4.871739 4.064005 32 H 2.899345 3.015840 4.346815 5.307412 5.241852 33 H 2.821650 2.898143 4.223486 5.199259 5.159661 34 O 2.635176 3.410030 4.492557 4.906070 4.391799 35 H 2.509338 3.273639 4.115196 4.321294 3.757101 36 O 2.629950 3.455950 4.531022 4.917779 4.374044 37 H 3.183037 4.224999 5.277450 5.497170 4.739604 21 22 23 24 25 21 C 0.000000 22 H 1.084154 0.000000 23 H 2.150437 2.467294 0.000000 24 O 3.624964 4.479641 2.540629 0.000000 25 C 4.806644 5.754826 3.964019 1.426570 0.000000 26 H 5.625837 6.495111 4.432444 2.017016 1.087476 27 H 5.003982 5.992595 4.435691 2.087484 1.092987 28 H 5.064038 6.052130 4.475943 2.087625 1.093207 29 H 3.856747 4.940892 4.291507 2.736370 2.543085 30 H 3.382136 4.285318 4.936720 4.570102 4.859749 31 H 2.683730 2.429341 4.748885 6.196768 7.209693 32 H 4.209708 4.641169 6.235348 6.620455 7.130316 33 H 4.147481 4.606356 6.161840 6.507113 7.016665 34 O 3.294835 3.386158 5.148193 6.169330 6.998181 35 H 2.831568 2.961222 4.433301 5.503472 6.391705 36 O 3.259357 3.314196 5.117119 6.177581 7.053914 37 H 3.547521 3.294301 5.341019 6.736909 7.729015 26 27 28 29 30 26 H 0.000000 27 H 1.780305 0.000000 28 H 1.780314 1.785639 0.000000 29 H 3.623258 2.321310 2.355770 0.000000 30 H 5.944346 4.621952 4.683940 2.432419 0.000000 31 H 8.137381 7.231710 7.314715 5.563494 3.808270 32 H 8.188602 6.805051 7.101539 4.829106 2.489327 33 H 8.084374 6.916487 6.758612 4.695935 2.360277 34 O 7.930558 6.700959 7.293069 5.278177 3.597149 35 H 7.262952 6.100654 6.802345 4.949770 3.696043 36 O 7.999626 7.286431 6.839328 5.330801 3.671260 37 H 8.631517 7.992193 7.584537 6.150138 4.520847 31 32 33 34 35 31 H 0.000000 32 H 2.920284 0.000000 33 H 2.974887 1.759817 0.000000 34 O 2.194258 2.332108 3.558401 0.000000 35 H 2.571535 3.050795 4.149830 0.964482 0.000000 36 O 2.227229 3.618260 2.440509 4.096473 4.436726 37 H 2.140601 4.153279 3.187479 4.272166 4.620924 36 37 36 O 0.000000 37 H 0.966453 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.217100 -0.651585 -0.550447 2 6 0 1.695410 -0.448225 -0.353601 3 6 0 2.545680 -1.543884 -0.171586 4 6 0 3.915645 -1.379011 -0.036662 5 6 0 4.441681 -0.092908 -0.069411 6 6 0 3.626897 1.017760 -0.260542 7 6 0 2.261162 0.832057 -0.404406 8 1 0 1.616895 1.684578 -0.569957 9 1 0 4.060435 2.006704 -0.296340 10 7 0 5.872316 0.093648 0.097602 11 8 0 6.571058 -0.887236 0.283821 12 8 0 6.323450 1.224104 0.043203 13 1 0 4.567619 -2.228892 0.103483 14 1 0 2.130982 -2.543585 -0.132507 15 6 0 -0.647715 0.350183 0.165145 16 6 0 -2.115969 0.238939 0.164623 17 6 0 -2.797139 -0.747515 -0.546198 18 6 0 -4.190609 -0.820244 -0.549972 19 6 0 -4.934126 0.117786 0.163369 20 6 0 -4.267662 1.121461 0.875968 21 6 0 -2.885995 1.174423 0.873154 22 1 0 -2.386199 1.955814 1.434422 23 1 0 -4.851182 1.849284 1.427214 24 8 0 -6.300134 0.139366 0.230755 25 6 0 -7.025103 -0.833640 -0.519432 26 1 0 -8.077140 -0.603654 -0.368015 27 1 0 -6.787714 -0.769029 -1.584369 28 1 0 -6.818074 -1.844957 -0.159601 29 1 0 -4.675682 -1.607376 -1.110054 30 1 0 -2.246242 -1.487066 -1.113309 31 1 0 -0.207262 1.162740 0.709876 32 1 0 0.014564 -0.578803 -1.623764 33 1 0 -0.062538 -1.654912 -0.233440 34 8 0 -0.550188 1.672461 -1.396627 35 1 0 -1.411299 2.105128 -1.357729 36 8 0 -0.425989 -0.663015 1.966588 37 1 0 0.045490 -0.000532 2.488945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1920154 0.0973931 0.0952601 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1565.1685010549 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.04D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.55D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999547 0.030056 -0.001423 0.000264 Ang= 3.45 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 24299148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1079. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2040 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1970 366. Error on total polarization charges = 0.02508 SCF Done: E(RB3LYP) = -1012.37171717 A.U. after 14 cycles NFock= 14 Conv=0.96D-08 -V/T= 2.0039 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079813 0.000984017 0.000624537 2 6 -0.000239521 0.000648464 0.000544482 3 6 0.000197222 0.000709239 0.000769256 4 6 0.001717828 -0.000383542 -0.001300532 5 6 -0.000045311 0.000508604 -0.003307827 6 6 -0.000283389 -0.000880829 -0.001420170 7 6 -0.000373217 -0.000317849 0.002395612 8 1 -0.000515405 0.000419962 -0.001141122 9 1 0.000113263 -0.000073544 0.000098385 10 7 -0.000231172 0.000882811 -0.009291018 11 8 0.015529341 0.008950809 0.007232845 12 8 -0.015591126 -0.009213200 0.007264267 13 1 0.000017054 -0.000235945 0.000096538 14 1 0.000094577 0.000084048 -0.000327963 15 6 -0.000506395 -0.001804357 -0.000029351 16 6 -0.001928719 -0.000498244 0.000086897 17 6 0.001026632 -0.000011084 -0.000013515 18 6 0.000035466 -0.000011546 -0.000129675 19 6 0.000368921 0.000002593 -0.000544328 20 6 0.000029018 -0.000119721 0.000260015 21 6 0.000007855 -0.000369423 -0.000379900 22 1 0.000063840 -0.000002479 0.000015473 23 1 0.000043390 0.000014793 0.000020042 24 8 -0.000599200 0.000318923 0.000832693 25 6 0.000244317 0.000074997 -0.000224272 26 1 0.000113496 -0.000040075 0.000013266 27 1 -0.000060041 -0.000099727 -0.000125265 28 1 -0.000063435 0.000048449 0.000088940 29 1 -0.000047223 -0.000013750 0.000077191 30 1 -0.000084191 0.000079887 -0.000018160 31 1 0.000875574 0.002212386 -0.001366812 32 1 -0.000202004 -0.000701824 -0.000573908 33 1 0.000774508 -0.000218379 0.001365659 34 8 -0.001733571 -0.000238786 -0.001022645 35 1 0.000122145 -0.000386679 0.000054963 36 8 0.000550148 -0.000829577 0.000310049 37 1 0.000659139 0.000510579 -0.000934646 ------------------------------------------------------------------- Cartesian Forces: Max 0.015591126 RMS 0.002847650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019375507 RMS 0.002120331 Search for a saddle point. Step number 23 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03561 -0.00360 0.00091 0.00407 0.00550 Eigenvalues --- 0.00636 0.00923 0.01301 0.01358 0.01449 Eigenvalues --- 0.01590 0.01711 0.01761 0.01876 0.01902 Eigenvalues --- 0.02093 0.02186 0.02259 0.02404 0.02482 Eigenvalues --- 0.02599 0.02603 0.02719 0.02743 0.02853 Eigenvalues --- 0.03144 0.03188 0.03511 0.03715 0.04093 Eigenvalues --- 0.04177 0.04510 0.04930 0.06078 0.07304 Eigenvalues --- 0.07795 0.08500 0.08797 0.08859 0.09046 Eigenvalues --- 0.10143 0.10775 0.10831 0.11083 0.11558 Eigenvalues --- 0.11807 0.11837 0.12096 0.12329 0.12710 Eigenvalues --- 0.13648 0.14736 0.15871 0.17692 0.18213 Eigenvalues --- 0.18554 0.18738 0.19013 0.19164 0.19571 Eigenvalues --- 0.19612 0.20172 0.21639 0.22213 0.23509 Eigenvalues --- 0.23978 0.27103 0.27455 0.29333 0.29691 Eigenvalues --- 0.30991 0.31482 0.32462 0.32720 0.33195 Eigenvalues --- 0.33200 0.33443 0.33782 0.34002 0.34522 Eigenvalues --- 0.34711 0.34919 0.34961 0.35299 0.35314 Eigenvalues --- 0.35612 0.36033 0.38167 0.38728 0.39252 Eigenvalues --- 0.39977 0.41288 0.42181 0.43402 0.44031 Eigenvalues --- 0.45133 0.46448 0.48004 0.48351 0.49473 Eigenvalues --- 0.49518 0.57410 0.91362 1.04477 2.06302 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D8 D12 1 -0.57854 0.51042 0.20685 -0.18611 -0.17995 D16 D49 D15 D11 D7 1 -0.17940 0.17739 0.17574 0.17519 0.16903 RFO step: Lambda0=3.844378646D-06 Lambda=-3.82250789D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04905466 RMS(Int)= 0.02823546 Iteration 2 RMS(Cart)= 0.02548695 RMS(Int)= 0.00454794 Iteration 3 RMS(Cart)= 0.00407218 RMS(Int)= 0.00204927 Iteration 4 RMS(Cart)= 0.00007575 RMS(Int)= 0.00204788 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00204788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84434 0.00161 0.00000 0.00391 0.00391 2.84824 R2 2.84309 0.00250 0.00000 0.00794 0.00794 2.85103 R3 2.06865 -0.00020 0.00000 -0.00012 -0.00012 2.06853 R4 2.05742 0.00019 0.00000 -0.00078 -0.00078 2.05664 R5 2.64329 0.00076 0.00000 0.00287 0.00287 2.64616 R6 2.64682 0.00068 0.00000 0.00286 0.00287 2.64969 R7 2.61997 -0.00049 0.00000 -0.00386 -0.00387 2.61611 R8 2.04659 0.00027 0.00000 0.00079 0.00079 2.04738 R9 2.62655 0.00117 0.00000 0.00707 0.00706 2.63361 R10 2.04144 -0.00005 0.00000 -0.00032 -0.00032 2.04112 R11 2.62800 0.00163 0.00000 0.00807 0.00807 2.63607 R12 2.74460 0.00522 0.00000 -0.00464 -0.00464 2.73996 R13 2.61876 -0.00017 0.00000 -0.00331 -0.00330 2.61547 R14 2.04165 -0.00000 0.00000 -0.00020 -0.00020 2.04145 R15 2.04342 0.00077 0.00000 0.00362 0.00362 2.04704 R16 2.30287 0.01920 0.00000 0.04811 0.04811 2.35098 R17 2.30238 0.01938 0.00000 0.05025 0.05025 2.35262 R18 2.78255 0.00010 0.00000 -0.00134 -0.00134 2.78121 R19 2.02737 -0.00269 0.00000 -0.02106 -0.01704 2.01033 R20 3.87143 0.00139 0.00000 0.00445 0.00445 3.87588 R21 3.92815 0.00072 0.00000 0.03894 0.03754 3.96569 R22 2.63368 0.00031 0.00000 -0.00006 -0.00006 2.63362 R23 2.65242 0.00023 0.00000 0.00124 0.00125 2.65366 R24 2.63687 -0.00006 0.00000 0.00134 0.00134 2.63821 R25 2.04583 0.00004 0.00000 0.00017 0.00017 2.04601 R26 2.63315 -0.00010 0.00000 -0.00133 -0.00133 2.63182 R27 2.04280 -0.00007 0.00000 -0.00026 -0.00026 2.04254 R28 2.64517 0.00022 0.00000 0.00213 0.00213 2.64729 R29 2.58484 -0.00064 0.00000 -0.00486 -0.00486 2.57998 R30 2.61289 -0.00024 0.00000 -0.00219 -0.00219 2.61071 R31 2.04762 -0.00003 0.00000 -0.00008 -0.00008 2.04755 R32 2.04875 -0.00001 0.00000 -0.00027 -0.00027 2.04848 R33 2.69583 0.00021 0.00000 0.00020 0.00020 2.69603 R34 2.05503 -0.00001 0.00000 -0.00029 -0.00029 2.05474 R35 2.06545 -0.00005 0.00000 0.00003 0.00003 2.06548 R36 2.06586 -0.00003 0.00000 -0.00025 -0.00025 2.06561 R37 4.20885 0.00035 0.00000 0.01943 0.01882 4.22768 R38 1.82261 0.00008 0.00000 -0.00007 -0.00007 1.82254 R39 1.82633 -0.00111 0.00000 -0.00320 -0.00320 1.82313 A1 1.99588 0.00377 0.00000 0.01300 0.01301 2.00889 A2 1.87650 -0.00050 0.00000 0.00439 0.00440 1.88090 A3 1.91632 -0.00214 0.00000 -0.01716 -0.01713 1.89920 A4 1.89202 -0.00129 0.00000 -0.00707 -0.00711 1.88491 A5 1.90443 -0.00081 0.00000 -0.00508 -0.00505 1.89939 A6 1.87469 0.00086 0.00000 0.01249 0.01250 1.88719 A7 2.10391 -0.00191 0.00000 -0.00634 -0.00634 2.09756 A8 2.11236 0.00183 0.00000 0.00334 0.00333 2.11569 A9 2.06597 0.00008 0.00000 0.00318 0.00318 2.06915 A10 2.11784 0.00037 0.00000 0.00023 0.00020 2.11804 A11 2.08861 -0.00041 0.00000 -0.00296 -0.00296 2.08566 A12 2.07673 0.00004 0.00000 0.00271 0.00271 2.07944 A13 2.07341 -0.00010 0.00000 -0.00101 -0.00105 2.07236 A14 2.11230 0.00019 0.00000 0.00396 0.00396 2.11626 A15 2.09741 -0.00009 0.00000 -0.00286 -0.00286 2.09455 A16 2.11823 -0.00039 0.00000 -0.00078 -0.00080 2.11743 A17 2.08168 0.00018 0.00000 0.00020 0.00021 2.08188 A18 2.08327 0.00021 0.00000 0.00058 0.00060 2.08387 A19 2.07677 0.00027 0.00000 0.00088 0.00087 2.07764 A20 2.09497 -0.00025 0.00000 -0.00402 -0.00402 2.09095 A21 2.11145 -0.00002 0.00000 0.00313 0.00313 2.11457 A22 2.11391 -0.00023 0.00000 -0.00221 -0.00223 2.11168 A23 2.07778 -0.00077 0.00000 -0.00978 -0.00980 2.06798 A24 2.09143 0.00099 0.00000 0.01188 0.01186 2.10329 A25 2.07029 -0.00167 0.00000 -0.00402 -0.00402 2.06627 A26 2.07006 -0.00181 0.00000 -0.00428 -0.00428 2.06578 A27 2.14283 0.00348 0.00000 0.00830 0.00830 2.15113 A28 2.12082 0.00053 0.00000 0.00539 0.00537 2.12618 A29 2.10577 -0.00038 0.00000 -0.00779 -0.00975 2.09602 A30 1.61061 0.00174 0.00000 0.01732 0.01719 1.62780 A31 1.59713 -0.00037 0.00000 0.00727 0.00770 1.60483 A32 2.05644 -0.00016 0.00000 0.00215 0.00403 2.06047 A33 1.66691 -0.00129 0.00000 -0.00328 -0.00330 1.66361 A34 1.64070 -0.00038 0.00000 -0.01753 -0.01755 1.62314 A35 1.44918 -0.00025 0.00000 -0.00245 -0.00213 1.44705 A36 2.14244 -0.00046 0.00000 -0.00394 -0.00399 2.13845 A37 2.09037 0.00042 0.00000 0.00362 0.00358 2.09394 A38 2.05000 0.00004 0.00000 0.00076 0.00072 2.05072 A39 2.12511 -0.00001 0.00000 0.00018 0.00019 2.12530 A40 2.09668 0.00004 0.00000 0.00027 0.00026 2.09695 A41 2.06139 -0.00002 0.00000 -0.00044 -0.00045 2.06094 A42 2.09024 -0.00008 0.00000 -0.00110 -0.00110 2.08914 A43 2.07998 -0.00001 0.00000 0.00021 0.00021 2.08019 A44 2.11296 0.00009 0.00000 0.00089 0.00089 2.11385 A45 2.08204 0.00012 0.00000 0.00067 0.00067 2.08271 A46 2.17575 0.00010 0.00000 0.00148 0.00148 2.17724 A47 2.02539 -0.00023 0.00000 -0.00215 -0.00215 2.02324 A48 2.09694 0.00006 0.00000 0.00061 0.00061 2.09755 A49 2.07626 -0.00002 0.00000 -0.00084 -0.00084 2.07542 A50 2.10998 -0.00004 0.00000 0.00022 0.00022 2.11020 A51 2.12199 -0.00013 0.00000 -0.00106 -0.00105 2.12093 A52 2.08150 0.00004 0.00000 -0.00039 -0.00040 2.08110 A53 2.07969 0.00008 0.00000 0.00145 0.00145 2.08114 A54 2.06104 0.00049 0.00000 0.00090 0.00090 2.06194 A55 1.84852 -0.00002 0.00000 -0.00043 -0.00043 1.84809 A56 1.94086 0.00005 0.00000 0.00007 0.00007 1.94093 A57 1.94082 -0.00005 0.00000 -0.00075 -0.00075 1.94007 A58 1.91057 -0.00002 0.00000 0.00063 0.00063 1.91120 A59 1.91030 0.00000 0.00000 0.00049 0.00049 1.91080 A60 1.91162 0.00003 0.00000 0.00001 0.00001 1.91163 A61 1.78881 -0.00042 0.00000 -0.01835 -0.01835 1.77047 A62 1.75821 0.00005 0.00000 -0.04242 -0.06166 1.69655 A63 1.26101 0.00078 0.00000 -0.01675 0.00315 1.26416 A64 3.20774 0.00137 0.00000 0.02459 0.02489 3.23264 A65 2.90582 0.00099 0.00000 0.00804 0.00776 2.91358 D1 2.44043 -0.00068 0.00000 -0.05244 -0.05248 2.38796 D2 -0.74889 -0.00056 0.00000 -0.04783 -0.04787 -0.79675 D3 -1.74108 -0.00029 0.00000 -0.05007 -0.05003 -1.79111 D4 1.35279 -0.00018 0.00000 -0.04545 -0.04542 1.30737 D5 0.29324 -0.00069 0.00000 -0.04190 -0.04190 0.25134 D6 -2.89608 -0.00057 0.00000 -0.03729 -0.03729 -2.93337 D7 -3.05978 0.00059 0.00000 0.00719 0.00718 -3.05260 D8 0.06209 0.00020 0.00000 -0.00806 -0.00824 0.05386 D9 1.51510 0.00095 0.00000 -0.00042 -0.00048 1.51462 D10 -1.39072 -0.00004 0.00000 -0.00846 -0.00824 -1.39896 D11 1.13038 -0.00028 0.00000 -0.00172 -0.00172 1.12867 D12 -2.03092 -0.00067 0.00000 -0.01698 -0.01714 -2.04806 D13 -0.57792 0.00008 0.00000 -0.00934 -0.00938 -0.58730 D14 2.79945 -0.00091 0.00000 -0.01738 -0.01714 2.78230 D15 -0.90617 -0.00015 0.00000 -0.00991 -0.00991 -0.91608 D16 2.21571 -0.00054 0.00000 -0.02516 -0.02533 2.19037 D17 -2.61448 0.00021 0.00000 -0.01752 -0.01758 -2.63205 D18 0.76289 -0.00078 0.00000 -0.02556 -0.02534 0.73755 D19 3.10081 0.00031 0.00000 0.00938 0.00940 3.11021 D20 -0.04290 0.00008 0.00000 0.00174 0.00176 -0.04114 D21 0.00570 0.00014 0.00000 0.00487 0.00489 0.01059 D22 -3.13801 -0.00009 0.00000 -0.00277 -0.00275 -3.14076 D23 -3.10989 -0.00002 0.00000 -0.00026 -0.00027 -3.11016 D24 0.01974 -0.00034 0.00000 -0.01127 -0.01122 0.00852 D25 -0.01501 0.00004 0.00000 0.00400 0.00401 -0.01100 D26 3.11462 -0.00028 0.00000 -0.00701 -0.00694 3.10768 D27 0.01282 -0.00039 0.00000 -0.01476 -0.01477 -0.00195 D28 -3.14136 -0.00012 0.00000 -0.00723 -0.00723 3.13460 D29 -3.12668 -0.00016 0.00000 -0.00716 -0.00715 -3.13383 D30 0.00234 0.00011 0.00000 0.00036 0.00039 0.00273 D31 -0.02281 0.00047 0.00000 0.01621 0.01620 -0.00661 D32 3.12037 0.00046 0.00000 0.01679 0.01678 3.13715 D33 3.13125 0.00020 0.00000 0.00870 0.00871 3.13996 D34 -0.00876 0.00019 0.00000 0.00927 0.00929 0.00053 D35 0.01380 -0.00029 0.00000 -0.00763 -0.00761 0.00619 D36 -3.12643 -0.00010 0.00000 -0.00147 -0.00146 -3.12789 D37 -3.12938 -0.00028 0.00000 -0.00821 -0.00820 -3.13757 D38 0.01358 -0.00009 0.00000 -0.00205 -0.00204 0.01154 D39 -0.02010 -0.00017 0.00000 -0.00216 -0.00216 -0.02227 D40 3.11922 0.00029 0.00000 0.00130 0.00129 3.12052 D41 3.12304 -0.00017 0.00000 -0.00159 -0.00159 3.12145 D42 -0.02082 0.00028 0.00000 0.00186 0.00187 -0.01895 D43 0.00550 0.00003 0.00000 -0.00269 -0.00269 0.00281 D44 -3.12404 0.00037 0.00000 0.00856 0.00863 -3.11541 D45 -3.13748 -0.00016 0.00000 -0.00891 -0.00893 3.13678 D46 0.01617 0.00017 0.00000 0.00234 0.00238 0.01856 D47 -0.05916 -0.00027 0.00000 0.02768 0.02773 -0.03143 D48 3.11286 -0.00056 0.00000 0.01040 0.01044 3.12330 D49 3.10161 0.00011 0.00000 0.04263 0.04300 -3.13858 D50 -0.00956 -0.00018 0.00000 0.02534 0.02572 0.01616 D51 1.61785 0.00107 0.00000 0.04701 0.04695 1.66480 D52 -1.49331 0.00079 0.00000 0.02972 0.02966 -1.46365 D53 -1.70392 0.00034 0.00000 0.02936 0.02901 -1.67491 D54 1.46810 0.00006 0.00000 0.01207 0.01172 1.47983 D55 2.57381 0.00059 0.00000 -0.03252 -0.03188 2.54193 D56 0.44514 -0.00005 0.00000 -0.04001 -0.03937 0.40577 D57 -1.60438 0.00001 0.00000 -0.04236 -0.04364 -1.64802 D58 2.02189 -0.00009 0.00000 -0.42268 -0.42013 1.60176 D59 -2.13659 0.00038 0.00000 -0.41785 -0.41533 -2.55193 D60 -3.12266 -0.00015 0.00000 -0.00849 -0.00846 -3.13111 D61 0.02256 -0.00022 0.00000 -0.01352 -0.01349 0.00906 D62 -0.01083 0.00013 0.00000 0.00847 0.00847 -0.00236 D63 3.13439 0.00006 0.00000 0.00344 0.00344 3.13782 D64 3.11840 0.00014 0.00000 0.00802 0.00806 3.12646 D65 -0.02649 0.00013 0.00000 0.00607 0.00610 -0.02039 D66 0.00565 -0.00012 0.00000 -0.00828 -0.00828 -0.00264 D67 -3.13925 -0.00014 0.00000 -0.01023 -0.01024 3.13369 D68 0.00858 -0.00005 0.00000 -0.00357 -0.00356 0.00502 D69 -3.13376 -0.00006 0.00000 -0.00406 -0.00406 -3.13782 D70 -3.13656 0.00001 0.00000 0.00136 0.00137 -3.13519 D71 0.00428 0.00000 0.00000 0.00087 0.00087 0.00516 D72 -0.00083 -0.00004 0.00000 -0.00185 -0.00185 -0.00268 D73 -3.13939 0.00001 0.00000 -0.00394 -0.00394 3.13985 D74 3.14153 -0.00003 0.00000 -0.00134 -0.00134 3.14019 D75 0.00297 0.00002 0.00000 -0.00343 -0.00343 -0.00047 D76 -0.00421 0.00005 0.00000 0.00203 0.00203 -0.00218 D77 3.13949 0.00007 0.00000 0.00503 0.00503 -3.13866 D78 3.13461 0.00001 0.00000 0.00395 0.00394 3.13855 D79 -0.00487 0.00003 0.00000 0.00695 0.00695 0.00207 D80 -0.04284 0.00011 0.00000 0.04429 0.04428 0.00144 D81 3.10169 0.00015 0.00000 0.04225 0.04225 -3.13924 D82 0.00175 0.00004 0.00000 0.00317 0.00318 0.00492 D83 -3.13655 0.00005 0.00000 0.00512 0.00514 -3.13141 D84 3.14119 0.00002 0.00000 0.00011 0.00011 3.14130 D85 0.00289 0.00003 0.00000 0.00207 0.00207 0.00497 D86 -3.08867 -0.00026 0.00000 -0.03383 -0.03383 -3.12250 D87 -1.01457 -0.00027 0.00000 -0.03330 -0.03330 -1.04787 D88 1.12077 -0.00022 0.00000 -0.03377 -0.03377 1.08701 D89 -3.05443 -0.00029 0.00000 0.42846 0.42888 -2.62555 Item Value Threshold Converged? Maximum Force 0.019376 0.000450 NO RMS Force 0.002120 0.000300 NO Maximum Displacement 0.572163 0.001800 NO RMS Displacement 0.066395 0.001200 NO Predicted change in Energy=-2.551023D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092613 -0.022307 -0.016531 2 6 0 0.106033 -0.027317 1.490627 3 6 0 1.155249 0.584690 2.187336 4 6 0 1.173419 0.626594 3.570967 5 6 0 0.118602 0.046074 4.272828 6 6 0 -0.946494 -0.562439 3.608623 7 6 0 -0.945921 -0.593215 2.224920 8 1 0 -1.772566 -1.038084 1.684388 9 1 0 -1.757707 -0.993693 4.176928 10 7 0 0.128372 0.078278 5.722364 11 8 0 1.097950 0.606372 6.295757 12 8 0 -0.833551 -0.425192 6.331572 13 1 0 1.986750 1.093485 4.106830 14 1 0 1.975540 1.027549 1.635238 15 6 0 -0.297020 -1.331344 -0.657461 16 6 0 -0.252322 -1.525030 -2.115728 17 6 0 0.114616 -0.508547 -2.995721 18 6 0 0.139756 -0.706075 -4.377529 19 6 0 -0.214772 -1.945776 -4.903900 20 6 0 -0.588982 -2.978717 -4.034714 21 6 0 -0.602556 -2.767017 -2.669572 22 1 0 -0.885449 -3.579813 -2.010472 23 1 0 -0.860856 -3.941269 -4.451348 24 8 0 -0.228577 -2.251007 -6.234537 25 6 0 0.147267 -1.234215 -7.162053 26 1 0 0.047344 -1.679786 -8.148844 27 1 0 -0.511970 -0.365780 -7.085329 28 1 0 1.183050 -0.921557 -7.006450 29 1 0 0.434357 0.110548 -5.021431 30 1 0 0.389349 0.467159 -2.615251 31 1 0 -0.584485 -2.157185 -0.051604 32 1 0 -0.622864 0.739642 -0.341670 33 1 0 1.079225 0.264523 -0.375399 34 8 0 -2.301972 -0.905395 -0.583648 35 1 0 -2.616839 -1.326230 -1.392298 36 8 0 1.627766 -2.121064 -0.382754 37 1 0 1.468412 -2.532567 0.475168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507226 0.000000 3 C 2.520847 1.400290 0.000000 4 C 3.802546 2.427906 1.384385 0.000000 5 C 4.289983 2.783197 2.390402 1.393647 0.000000 6 C 3.809623 2.424887 2.784472 2.430894 1.394950 7 C 2.535467 1.402153 2.409105 2.791304 2.394958 8 H 2.720997 2.142038 3.385034 3.874166 3.384071 9 H 4.685336 3.409344 3.864594 3.403531 2.147288 10 N 5.739888 4.233114 3.715825 2.453830 1.449927 11 O 6.422688 4.947195 4.108878 2.725910 2.316312 12 O 6.427947 4.947310 4.706366 3.571432 2.316703 13 H 4.672778 3.411425 2.152841 1.080113 2.148163 14 H 2.715870 2.151444 1.083426 2.133356 3.371704 15 C 1.508703 2.545038 3.724667 4.886238 5.135930 16 C 2.604570 3.921397 4.994851 6.245056 6.589355 17 C 3.018690 4.512092 5.398349 6.747667 7.289680 18 C 4.414529 5.907377 6.767182 8.125457 8.683021 19 C 5.261235 6.683814 7.652832 8.964794 9.396326 20 C 5.034950 6.302634 7.379303 8.599460 8.869345 21 C 3.880118 5.031432 6.157384 7.322227 7.525322 22 H 4.193835 5.085367 6.255327 7.285963 7.323594 23 H 5.994578 7.180596 8.283786 9.453105 9.642069 24 O 6.613159 8.045801 8.993559 10.314751 10.761126 25 C 7.247772 8.736543 9.577866 10.941359 11.506367 26 H 8.299626 9.780260 10.639169 11.997558 12.541196 27 H 7.102915 8.604853 9.469178 10.834297 11.383100 28 H 7.131387 8.611617 9.316397 10.690118 11.370641 29 H 5.018312 6.521786 7.260221 8.639549 9.299844 30 H 2.661010 4.145239 4.864695 6.237746 6.906247 31 H 2.239954 2.718755 3.944288 4.895169 4.904018 32 H 1.094618 2.115852 3.095411 4.306755 4.724870 33 H 1.088329 2.124694 2.583775 3.964060 4.751476 34 O 2.614480 3.297290 4.674514 5.629046 5.509068 35 H 3.306672 4.172824 5.540220 6.543208 6.438905 36 O 2.625946 3.195153 3.761614 4.836110 5.352430 37 H 2.904479 3.027129 3.570278 4.432978 4.784726 6 7 8 9 10 6 C 0.000000 7 C 1.384045 0.000000 8 H 2.147397 1.083248 0.000000 9 H 1.080286 2.151677 2.492979 0.000000 10 N 2.456370 3.719828 4.600552 2.663604 0.000000 11 O 3.573032 4.710428 5.675282 3.899285 1.244084 12 O 2.728744 4.111623 4.780554 2.412415 1.244955 13 H 3.405028 3.871318 4.954218 4.287445 2.663487 14 H 3.867891 3.392570 4.279901 4.948003 4.584511 15 C 4.383207 3.045330 2.783433 5.061515 6.547531 16 C 5.846080 4.493394 4.121789 6.491997 8.009445 17 C 6.689262 5.327946 5.073982 7.428853 8.737824 18 C 8.060967 6.692068 6.365065 8.767088 10.130310 19 C 8.655177 7.292742 6.830533 9.260052 10.822755 20 C 8.024139 6.708282 6.154272 8.528617 10.249897 21 C 6.662896 5.366505 4.828571 7.166144 8.891263 22 H 6.378284 5.182854 4.571581 6.762601 8.614303 23 H 8.739963 7.469221 6.848865 9.161861 10.983613 24 O 10.012715 8.650161 8.158705 10.598004 12.186898 25 C 10.846892 9.472129 9.054488 11.500403 12.951108 26 H 11.852181 10.477700 10.020794 12.476121 13.982409 27 H 10.704583 9.323132 8.885327 11.348329 12.831377 28 H 10.832530 9.479374 9.180410 11.563789 12.811508 29 H 8.765699 7.410132 7.152473 9.520205 10.748199 30 H 6.448345 5.131724 5.042473 7.271701 8.350758 31 H 4.008931 2.785535 2.382771 4.539896 6.232509 32 H 4.171926 2.910027 2.930365 4.970920 6.146077 33 H 4.545309 3.405670 3.751296 5.509535 6.174263 34 O 4.419284 3.134388 2.332780 4.792400 6.829346 35 H 5.327536 4.051364 3.203408 5.644906 7.754176 36 O 4.998721 3.969654 4.124098 5.789913 6.660162 37 H 4.419470 3.556926 3.768240 5.145776 6.012095 11 12 13 14 15 11 O 0.000000 12 O 2.190001 0.000000 13 H 2.412187 3.899994 0.000000 14 H 4.761091 5.661890 2.472497 0.000000 15 C 7.351730 7.067925 5.813250 3.998172 0.000000 16 C 8.781753 8.538404 7.112686 5.054579 1.471752 17 C 9.409653 9.375733 7.517821 5.221917 2.512747 18 C 10.796281 10.756908 8.867590 6.521420 3.797452 19 C 11.561532 11.354774 9.760998 7.509891 4.291449 20 C 11.064232 10.678960 9.460548 7.401034 3.768941 21 C 9.728751 9.303660 8.217519 6.291001 2.490602 22 H 9.510597 8.918746 8.216485 6.534848 2.689330 23 H 11.832930 11.341733 10.329570 8.353492 4.639310 24 O 12.920239 12.712462 11.092213 8.805704 5.652808 25 C 13.616322 13.553392 11.652881 9.265555 6.520471 26 H 14.662087 14.561333 12.714318 10.333241 7.507384 27 H 13.512601 13.420886 11.560168 9.174822 6.503537 28 H 13.389941 13.498737 11.323045 8.894146 6.532089 29 H 11.347464 11.436139 9.311350 6.894010 4.653836 30 H 8.940221 9.073996 6.937604 4.571290 2.745661 31 H 7.124383 6.618669 5.871174 4.420599 1.063820 32 H 6.858163 6.777417 5.169570 3.277615 2.120113 33 H 6.679935 7.008415 4.647705 2.329860 2.126124 34 O 7.821197 7.085698 6.662526 5.191997 2.051027 35 H 8.754473 7.978104 7.568914 5.982992 2.433427 36 O 7.233403 7.349574 5.533404 3.755929 2.098553 37 H 6.623401 6.636078 5.158091 3.778540 2.417134 16 17 18 19 20 16 C 0.000000 17 C 1.393653 0.000000 18 C 2.437244 1.396081 0.000000 19 C 2.819990 2.411487 1.392701 0.000000 20 C 2.430855 2.770613 2.411117 1.400888 0.000000 21 C 1.404258 2.391944 2.777702 2.411853 1.381526 22 H 2.152687 3.376909 3.861654 3.389957 2.132314 23 H 3.415208 3.854085 3.387205 2.145745 1.083515 24 O 4.182367 3.693762 2.443556 1.365266 2.344926 25 C 5.070468 4.229182 2.834178 2.395130 3.655900 26 H 6.042536 5.284979 3.896084 3.266361 4.360986 27 H 5.109619 4.139793 2.805838 2.709861 4.017415 28 H 5.132605 4.171100 2.836568 2.724637 4.025323 29 H 3.404372 2.142198 1.080866 2.159548 3.400646 30 H 2.151762 1.082700 2.131759 3.380108 3.853060 31 H 2.184161 3.445950 4.619943 4.870950 4.066952 32 H 2.900572 3.024209 4.354290 5.309609 5.240793 33 H 2.829181 2.897275 4.223945 5.202613 5.166441 34 O 2.632923 3.437366 4.516116 4.909519 4.375255 35 H 2.480688 3.271149 4.110354 4.299432 3.718236 36 O 2.625488 3.423074 4.491614 4.885328 4.357333 37 H 3.269373 4.239870 5.352576 5.666728 4.977043 21 22 23 24 25 21 C 0.000000 22 H 1.084010 0.000000 23 H 2.149491 2.467616 0.000000 24 O 3.621478 4.476598 2.537031 0.000000 25 C 4.805633 5.753878 3.961361 1.426678 0.000000 26 H 5.623777 6.493059 4.428387 2.016679 1.087324 27 H 5.027231 6.018610 4.454627 2.087639 1.093005 28 H 5.040102 6.025347 4.452500 2.087098 1.093075 29 H 3.858343 4.942319 4.291828 2.736430 2.544224 30 H 3.383300 4.285889 4.936446 4.568314 4.860730 31 H 2.688117 2.439593 4.755742 6.193879 7.207345 32 H 4.209061 4.638053 6.233540 6.620070 7.141907 33 H 4.157145 4.616527 6.169762 6.509051 7.012378 34 O 3.271808 3.345874 5.123715 6.167835 7.027255 35 H 2.786508 2.908347 4.390864 5.477799 6.398346 36 O 3.259007 3.330715 5.104884 6.140543 6.995518 37 H 3.772700 3.579915 5.628542 6.926702 7.858644 26 27 28 29 30 26 H 0.000000 27 H 1.780591 0.000000 28 H 1.780394 1.785553 0.000000 29 H 3.624333 2.319935 2.359255 0.000000 30 H 5.945334 4.635490 4.673449 2.432879 0.000000 31 H 8.135872 7.258627 7.281541 5.556962 3.795763 32 H 8.200901 6.834558 7.102126 4.838763 2.503595 33 H 8.079082 6.924764 6.737092 4.693099 2.352430 34 O 7.959344 6.765143 7.307396 5.311643 3.640677 35 H 7.271436 6.145205 6.791290 4.954264 3.707967 36 O 7.937545 7.251483 6.746106 5.284093 3.635466 37 H 8.781814 8.110363 7.658420 6.186107 4.439979 31 32 33 34 35 31 H 0.000000 32 H 2.911566 0.000000 33 H 2.955917 1.767479 0.000000 34 O 2.190847 2.363071 3.583933 0.000000 35 H 2.572626 3.057381 4.150358 0.964447 0.000000 36 O 2.237190 3.640145 2.447851 4.118379 4.434817 37 H 2.152391 3.968376 2.949346 4.240822 4.651016 36 37 36 O 0.000000 37 H 0.964758 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.221206 -0.577382 -0.601051 2 6 0 1.702324 -0.397489 -0.387375 3 6 0 2.530464 -1.514413 -0.221618 4 6 0 3.898775 -1.379088 -0.060577 5 6 0 4.451009 -0.099542 -0.067772 6 6 0 3.654959 1.032826 -0.240780 7 6 0 2.289173 0.875879 -0.400699 8 1 0 1.651691 1.736906 -0.560931 9 1 0 4.110456 2.012284 -0.255015 10 7 0 5.882093 0.056235 0.105488 11 8 0 6.571366 -0.964626 0.280100 12 8 0 6.360059 1.205336 0.073416 13 1 0 4.535232 -2.241396 0.073553 14 1 0 2.093280 -2.505646 -0.209785 15 6 0 -0.657524 0.369782 0.177984 16 6 0 -2.124675 0.254053 0.166635 17 6 0 -2.794653 -0.707394 -0.587698 18 6 0 -4.187944 -0.795180 -0.596377 19 6 0 -4.940436 0.099817 0.160163 20 6 0 -4.284282 1.074810 0.922617 21 6 0 -2.904453 1.143257 0.923735 22 1 0 -2.412203 1.897697 1.526717 23 1 0 -4.876245 1.765893 1.510825 24 8 0 -6.304098 0.108699 0.225730 25 6 0 -7.020460 -0.866289 -0.530334 26 1 0 -8.074144 -0.667273 -0.350290 27 1 0 -6.808630 -0.772181 -1.598478 28 1 0 -6.778762 -1.879098 -0.197748 29 1 0 -4.664199 -1.559546 -1.194037 30 1 0 -2.235775 -1.412440 -1.190030 31 1 0 -0.220113 1.128379 0.782066 32 1 0 0.016994 -0.429456 -1.666229 33 1 0 -0.049042 -1.599609 -0.343216 34 8 0 -0.570394 1.824120 -1.265630 35 1 0 -1.451178 2.211553 -1.200261 36 8 0 -0.470270 -0.778976 1.924184 37 1 0 0.293790 -0.318019 2.290913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1794948 0.0971437 0.0948095 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1561.7070885479 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.11D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.82D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999671 -0.025631 0.000110 0.000191 Ang= -2.94 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 24162732. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1399. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2603 523. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1399. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2826 2805. Error on total polarization charges = 0.02529 SCF Done: E(RB3LYP) = -1012.37212468 A.U. after 16 cycles NFock= 16 Conv=0.20D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166664 0.000622098 -0.000445403 2 6 -0.000554133 -0.000001279 0.000129163 3 6 0.000267151 -0.000729655 -0.000820789 4 6 -0.000846242 -0.000535816 0.001140048 5 6 -0.000095366 -0.000008922 -0.002489513 6 6 0.000638723 0.000410907 0.001021211 7 6 -0.000005875 0.000723656 -0.000847933 8 1 0.000120852 -0.000334214 0.000312557 9 1 0.000053478 -0.000152220 -0.000078910 10 7 -0.000475310 -0.000128611 0.012779262 11 8 -0.013085707 -0.006963717 -0.005246017 12 8 0.013547609 0.007141259 -0.006161948 13 1 0.000002369 0.000002653 -0.000111321 14 1 -0.000084375 -0.000025319 0.000079586 15 6 0.000013668 0.004190610 -0.001716243 16 6 0.000068240 0.000423735 0.000059739 17 6 0.000181968 0.000084150 -0.000535152 18 6 0.000051203 0.000260193 0.000610492 19 6 -0.000163097 -0.000709884 0.000761805 20 6 0.000183647 0.000193917 -0.000511110 21 6 0.000107506 0.000108799 0.000832417 22 1 -0.000105438 -0.000021510 -0.000021055 23 1 0.000014933 0.000019288 0.000002514 24 8 -0.000089104 0.000053502 -0.000649886 25 6 0.000056892 0.000136192 -0.000156296 26 1 0.000022649 0.000014403 -0.000063029 27 1 -0.000049787 -0.000097994 -0.000148167 28 1 -0.000003648 0.000023423 0.000060896 29 1 -0.000019035 0.000028594 0.000024089 30 1 0.000037010 -0.000067495 0.000004809 31 1 -0.000657299 -0.003811883 0.001941848 32 1 0.000064342 -0.000025082 -0.000260799 33 1 -0.000217791 0.000555380 -0.000058472 34 8 0.000471296 0.000451296 -0.000351249 35 1 -0.000166425 -0.000224401 0.000326572 36 8 -0.001205555 -0.000970979 -0.000393281 37 1 0.002087314 -0.000635076 0.000979566 ------------------------------------------------------------------- Cartesian Forces: Max 0.013547609 RMS 0.002598531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016372899 RMS 0.001730398 Search for a saddle point. Step number 24 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03572 -0.00234 0.00092 0.00407 0.00542 Eigenvalues --- 0.00627 0.00924 0.01301 0.01358 0.01449 Eigenvalues --- 0.01591 0.01711 0.01762 0.01868 0.01900 Eigenvalues --- 0.02093 0.02186 0.02259 0.02404 0.02483 Eigenvalues --- 0.02598 0.02604 0.02719 0.02742 0.02855 Eigenvalues --- 0.03144 0.03188 0.03454 0.03703 0.04089 Eigenvalues --- 0.04176 0.04509 0.04916 0.06038 0.07303 Eigenvalues --- 0.07801 0.08501 0.08797 0.08858 0.09045 Eigenvalues --- 0.10150 0.10776 0.10832 0.11086 0.11557 Eigenvalues --- 0.11807 0.11838 0.12094 0.12326 0.12710 Eigenvalues --- 0.13648 0.14737 0.15887 0.17692 0.18214 Eigenvalues --- 0.18556 0.18738 0.19015 0.19165 0.19571 Eigenvalues --- 0.19616 0.20177 0.21640 0.22215 0.23542 Eigenvalues --- 0.23981 0.27106 0.27454 0.29334 0.29699 Eigenvalues --- 0.31235 0.31756 0.32472 0.32736 0.33195 Eigenvalues --- 0.33200 0.33449 0.33783 0.34002 0.34522 Eigenvalues --- 0.34711 0.34920 0.34961 0.35300 0.35314 Eigenvalues --- 0.35615 0.36033 0.38190 0.38730 0.39255 Eigenvalues --- 0.39981 0.41289 0.42264 0.43403 0.44032 Eigenvalues --- 0.45146 0.46449 0.48004 0.48482 0.49473 Eigenvalues --- 0.49519 0.58290 0.91362 1.04477 2.06298 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D8 D49 1 -0.57785 0.51145 0.20936 -0.18565 0.18079 D12 D16 D15 D11 D7 1 -0.17967 -0.17958 0.17464 0.17454 0.16857 RFO step: Lambda0=4.339727383D-05 Lambda=-3.05250337D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04449888 RMS(Int)= 0.02811183 Iteration 2 RMS(Cart)= 0.02583584 RMS(Int)= 0.00434563 Iteration 3 RMS(Cart)= 0.00385934 RMS(Int)= 0.00198618 Iteration 4 RMS(Cart)= 0.00006425 RMS(Int)= 0.00198513 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00198513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84824 -0.00030 0.00000 0.00030 0.00030 2.84854 R2 2.85103 -0.00018 0.00000 0.00107 0.00107 2.85210 R3 2.06853 0.00002 0.00000 -0.00086 -0.00086 2.06767 R4 2.05664 -0.00003 0.00000 0.00001 0.00001 2.05666 R5 2.64616 -0.00047 0.00000 -0.00344 -0.00343 2.64274 R6 2.64969 -0.00027 0.00000 -0.00174 -0.00173 2.64796 R7 2.61611 0.00054 0.00000 0.00446 0.00445 2.62056 R8 2.04738 -0.00011 0.00000 -0.00033 -0.00033 2.04705 R9 2.63361 -0.00092 0.00000 -0.00659 -0.00661 2.62700 R10 2.04112 -0.00005 0.00000 0.00000 0.00000 2.04112 R11 2.63607 -0.00105 0.00000 -0.00587 -0.00588 2.63019 R12 2.73996 0.00137 0.00000 0.00778 0.00778 2.74775 R13 2.61547 0.00030 0.00000 0.00301 0.00301 2.61847 R14 2.04145 -0.00002 0.00000 0.00022 0.00022 2.04166 R15 2.04704 -0.00011 0.00000 0.00077 0.00077 2.04782 R16 2.35098 -0.01557 0.00000 -0.03803 -0.03803 2.31294 R17 2.35262 -0.01637 0.00000 -0.04349 -0.04349 2.30913 R18 2.78121 -0.00032 0.00000 -0.00186 -0.00186 2.77935 R19 2.01033 0.00434 0.00000 0.01316 0.01586 2.02619 R20 3.87588 -0.00025 0.00000 0.03225 0.03225 3.90813 R21 3.96569 0.00083 0.00000 -0.01371 -0.01451 3.95118 R22 2.63362 0.00010 0.00000 0.00041 0.00041 2.63404 R23 2.65366 -0.00019 0.00000 -0.00152 -0.00152 2.65214 R24 2.63821 -0.00039 0.00000 -0.00155 -0.00155 2.63666 R25 2.04601 -0.00005 0.00000 -0.00020 -0.00020 2.04581 R26 2.63182 0.00041 0.00000 0.00126 0.00125 2.63308 R27 2.04254 0.00000 0.00000 0.00007 0.00007 2.04261 R28 2.64729 -0.00025 0.00000 -0.00153 -0.00153 2.64576 R29 2.57998 0.00091 0.00000 0.00475 0.00475 2.58473 R30 2.61071 0.00047 0.00000 0.00215 0.00215 2.61285 R31 2.04755 -0.00002 0.00000 -0.00002 -0.00002 2.04753 R32 2.04848 0.00003 0.00000 -0.00020 -0.00020 2.04828 R33 2.69603 0.00026 0.00000 0.00053 0.00053 2.69656 R34 2.05474 0.00005 0.00000 0.00034 0.00034 2.05509 R35 2.06548 -0.00006 0.00000 -0.00003 -0.00003 2.06545 R36 2.06561 0.00001 0.00000 -0.00026 -0.00026 2.06535 R37 4.22768 0.00057 0.00000 -0.02667 -0.02722 4.20045 R38 1.82254 -0.00012 0.00000 -0.00068 -0.00068 1.82186 R39 1.82313 0.00080 0.00000 0.00322 0.00322 1.82635 A1 2.00889 -0.00191 0.00000 -0.02242 -0.02242 1.98648 A2 1.88090 0.00060 0.00000 0.01405 0.01402 1.89491 A3 1.89920 0.00064 0.00000 0.00412 0.00407 1.90327 A4 1.88491 0.00039 0.00000 0.00075 0.00082 1.88573 A5 1.89939 0.00077 0.00000 0.00487 0.00485 1.90424 A6 1.88719 -0.00046 0.00000 -0.00034 -0.00039 1.88680 A7 2.09756 0.00030 0.00000 0.00393 0.00387 2.10143 A8 2.11569 -0.00017 0.00000 -0.00498 -0.00504 2.11065 A9 2.06915 -0.00012 0.00000 0.00177 0.00173 2.07088 A10 2.11804 -0.00020 0.00000 -0.00242 -0.00242 2.11562 A11 2.08566 0.00013 0.00000 0.00236 0.00236 2.08801 A12 2.07944 0.00008 0.00000 0.00009 0.00009 2.07953 A13 2.07236 0.00014 0.00000 0.00025 0.00022 2.07258 A14 2.11626 -0.00017 0.00000 -0.00240 -0.00238 2.11388 A15 2.09455 0.00003 0.00000 0.00215 0.00217 2.09672 A16 2.11743 0.00015 0.00000 0.00263 0.00259 2.12002 A17 2.08188 -0.00001 0.00000 -0.00099 -0.00097 2.08091 A18 2.08387 -0.00014 0.00000 -0.00163 -0.00162 2.08225 A19 2.07764 -0.00002 0.00000 -0.00070 -0.00073 2.07691 A20 2.09095 0.00009 0.00000 0.00239 0.00240 2.09335 A21 2.11457 -0.00008 0.00000 -0.00166 -0.00165 2.11292 A22 2.11168 0.00005 0.00000 -0.00135 -0.00136 2.11032 A23 2.06798 0.00028 0.00000 -0.00146 -0.00148 2.06650 A24 2.10329 -0.00032 0.00000 0.00303 0.00301 2.10630 A25 2.06627 0.00175 0.00000 0.00256 0.00256 2.06883 A26 2.06578 0.00162 0.00000 0.00374 0.00374 2.06952 A27 2.15113 -0.00337 0.00000 -0.00629 -0.00629 2.14484 A28 2.12618 -0.00011 0.00000 -0.00080 -0.00086 2.12532 A29 2.09602 0.00029 0.00000 0.00580 0.00702 2.10304 A30 1.62780 -0.00081 0.00000 -0.00666 -0.00662 1.62118 A31 1.60483 0.00147 0.00000 0.03372 0.03372 1.63855 A32 2.06047 -0.00018 0.00000 -0.00448 -0.00578 2.05469 A33 1.66361 0.00039 0.00000 -0.00878 -0.00887 1.65474 A34 1.62314 -0.00065 0.00000 -0.00927 -0.00910 1.61405 A35 1.44705 0.00055 0.00000 0.00103 0.00118 1.44824 A36 2.13845 0.00039 0.00000 0.00022 0.00020 2.13865 A37 2.09394 -0.00048 0.00000 -0.00076 -0.00078 2.09317 A38 2.05072 0.00010 0.00000 0.00067 0.00065 2.05137 A39 2.12530 -0.00003 0.00000 -0.00038 -0.00038 2.12492 A40 2.09695 -0.00000 0.00000 -0.00027 -0.00027 2.09668 A41 2.06094 0.00004 0.00000 0.00065 0.00064 2.06158 A42 2.08914 0.00013 0.00000 0.00057 0.00057 2.08971 A43 2.08019 -0.00010 0.00000 -0.00033 -0.00033 2.07986 A44 2.11385 -0.00003 0.00000 -0.00024 -0.00024 2.11361 A45 2.08271 -0.00013 0.00000 -0.00045 -0.00046 2.08225 A46 2.17724 -0.00008 0.00000 -0.00117 -0.00117 2.17607 A47 2.02324 0.00021 0.00000 0.00162 0.00162 2.02487 A48 2.09755 0.00002 0.00000 0.00019 0.00019 2.09775 A49 2.07542 -0.00002 0.00000 0.00021 0.00022 2.07564 A50 2.11020 -0.00001 0.00000 -0.00041 -0.00041 2.10979 A51 2.12093 -0.00009 0.00000 -0.00058 -0.00057 2.12036 A52 2.08110 0.00009 0.00000 0.00106 0.00106 2.08216 A53 2.08114 0.00000 0.00000 -0.00048 -0.00049 2.08065 A54 2.06194 0.00049 0.00000 0.00153 0.00153 2.06346 A55 1.84809 0.00004 0.00000 -0.00012 -0.00012 1.84796 A56 1.94093 0.00005 0.00000 0.00022 0.00022 1.94114 A57 1.94007 -0.00003 0.00000 0.00027 0.00027 1.94034 A58 1.91120 -0.00011 0.00000 -0.00119 -0.00119 1.91001 A59 1.91080 0.00001 0.00000 -0.00021 -0.00021 1.91059 A60 1.91163 0.00005 0.00000 0.00096 0.00096 1.91259 A61 1.77047 0.00028 0.00000 -0.00461 -0.00461 1.76585 A62 1.69655 0.00246 0.00000 0.02389 0.00473 1.70128 A63 1.26416 0.00159 0.00000 0.11647 0.13285 1.39701 A64 3.23264 0.00066 0.00000 0.02706 0.02710 3.25973 A65 2.91358 -0.00006 0.00000 0.00468 0.00452 2.91810 D1 2.38796 -0.00009 0.00000 -0.05140 -0.05134 2.33661 D2 -0.79675 0.00007 0.00000 -0.03153 -0.03149 -0.82825 D3 -1.79111 -0.00038 0.00000 -0.05468 -0.05473 -1.84584 D4 1.30737 -0.00022 0.00000 -0.03481 -0.03488 1.27249 D5 0.25134 -0.00026 0.00000 -0.04522 -0.04519 0.20615 D6 -2.93337 -0.00009 0.00000 -0.02535 -0.02534 -2.95871 D7 -3.05260 -0.00020 0.00000 -0.01814 -0.01818 -3.07078 D8 0.05386 -0.00029 0.00000 -0.00068 -0.00080 0.05306 D9 1.51462 -0.00013 0.00000 -0.00337 -0.00336 1.51126 D10 -1.39896 -0.00006 0.00000 -0.00805 -0.00788 -1.40684 D11 1.12867 -0.00002 0.00000 -0.02209 -0.02215 1.10652 D12 -2.04806 -0.00011 0.00000 -0.00463 -0.00477 -2.05283 D13 -0.58730 0.00006 0.00000 -0.00732 -0.00733 -0.59463 D14 2.78230 0.00012 0.00000 -0.01200 -0.01185 2.77045 D15 -0.91608 -0.00010 0.00000 -0.02473 -0.02477 -0.94085 D16 2.19037 -0.00019 0.00000 -0.00726 -0.00739 2.18299 D17 -2.63205 -0.00003 0.00000 -0.00995 -0.00995 -2.64200 D18 0.73755 0.00004 0.00000 -0.01464 -0.01447 0.72309 D19 3.11021 0.00001 0.00000 0.00946 0.00951 3.11971 D20 -0.04114 0.00010 0.00000 0.01196 0.01201 -0.02913 D21 0.01059 -0.00014 0.00000 -0.00972 -0.00973 0.00086 D22 -3.14076 -0.00006 0.00000 -0.00721 -0.00722 3.13520 D23 -3.11016 -0.00011 0.00000 -0.01149 -0.01145 -3.12161 D24 0.00852 0.00010 0.00000 -0.00102 -0.00100 0.00752 D25 -0.01100 0.00006 0.00000 0.00812 0.00812 -0.00288 D26 3.10768 0.00027 0.00000 0.01859 0.01857 3.12625 D27 -0.00195 0.00009 0.00000 -0.00163 -0.00161 -0.00356 D28 3.13460 0.00008 0.00000 0.00101 0.00102 3.13562 D29 -3.13383 0.00001 0.00000 -0.00414 -0.00412 -3.13794 D30 0.00273 -0.00000 0.00000 -0.00150 -0.00149 0.00124 D31 -0.00661 0.00004 0.00000 0.01502 0.01502 0.00842 D32 3.13715 0.00000 0.00000 0.01470 0.01470 -3.13134 D33 3.13996 0.00005 0.00000 0.01243 0.01244 -3.13079 D34 0.00053 0.00001 0.00000 0.01211 0.01211 0.01264 D35 0.00619 -0.00011 0.00000 -0.01659 -0.01660 -0.01041 D36 -3.12789 -0.00016 0.00000 -0.02003 -0.02004 3.13526 D37 -3.13757 -0.00007 0.00000 -0.01627 -0.01627 3.12934 D38 0.01154 -0.00012 0.00000 -0.01971 -0.01971 -0.00817 D39 -0.02227 0.00013 0.00000 -0.00737 -0.00737 -0.02964 D40 3.12052 0.00001 0.00000 -0.00875 -0.00874 3.11177 D41 3.12145 0.00009 0.00000 -0.00769 -0.00769 3.11375 D42 -0.01895 -0.00002 0.00000 -0.00907 -0.00907 -0.02802 D43 0.00281 0.00006 0.00000 0.00474 0.00474 0.00755 D44 -3.11541 -0.00016 0.00000 -0.00589 -0.00589 -3.12130 D45 3.13678 0.00011 0.00000 0.00825 0.00824 -3.13817 D46 0.01856 -0.00011 0.00000 -0.00238 -0.00239 0.01617 D47 -0.03143 0.00051 0.00000 0.04055 0.04053 0.00910 D48 3.12330 0.00046 0.00000 0.02836 0.02834 -3.13154 D49 -3.13858 0.00059 0.00000 0.02323 0.02336 -3.11521 D50 0.01616 0.00054 0.00000 0.01104 0.01118 0.02734 D51 1.66480 -0.00022 0.00000 0.02689 0.02689 1.69169 D52 -1.46365 -0.00027 0.00000 0.01470 0.01471 -1.44895 D53 -1.67491 -0.00080 0.00000 0.00661 0.00649 -1.66842 D54 1.47983 -0.00085 0.00000 -0.00558 -0.00570 1.47413 D55 2.54193 0.00004 0.00000 0.03375 0.03335 2.57528 D56 0.40577 0.00023 0.00000 0.03665 0.03621 0.44198 D57 -1.64802 0.00042 0.00000 0.04032 0.04116 -1.60686 D58 1.60176 -0.00027 0.00000 -0.42132 -0.42297 1.17879 D59 -2.55193 -0.00030 0.00000 -0.42000 -0.42168 -2.97361 D60 -3.13111 0.00002 0.00000 -0.00595 -0.00595 -3.13707 D61 0.00906 -0.00000 0.00000 -0.00772 -0.00772 0.00134 D62 -0.00236 0.00006 0.00000 0.00595 0.00595 0.00359 D63 3.13782 0.00004 0.00000 0.00418 0.00418 -3.14118 D64 3.12646 0.00004 0.00000 0.00836 0.00836 3.13483 D65 -0.02039 0.00006 0.00000 0.00886 0.00886 -0.01154 D66 -0.00264 -0.00001 0.00000 -0.00322 -0.00322 -0.00586 D67 3.13369 0.00001 0.00000 -0.00273 -0.00273 3.13097 D68 0.00502 -0.00006 0.00000 -0.00467 -0.00467 0.00035 D69 -3.13782 -0.00005 0.00000 -0.00591 -0.00591 3.13945 D70 -3.13519 -0.00004 0.00000 -0.00294 -0.00294 -3.13812 D71 0.00516 -0.00002 0.00000 -0.00418 -0.00418 0.00098 D72 -0.00268 0.00000 0.00000 0.00050 0.00051 -0.00218 D73 3.13985 0.00001 0.00000 0.00023 0.00023 3.14008 D74 3.14019 -0.00001 0.00000 0.00177 0.00177 -3.14123 D75 -0.00047 -0.00001 0.00000 0.00149 0.00149 0.00102 D76 -0.00218 0.00005 0.00000 0.00214 0.00214 -0.00004 D77 -3.13866 0.00000 0.00000 0.00167 0.00167 -3.13699 D78 3.13855 0.00005 0.00000 0.00239 0.00240 3.14095 D79 0.00207 -0.00000 0.00000 0.00192 0.00192 0.00400 D80 0.00144 -0.00013 0.00000 0.00864 0.00864 0.01008 D81 -3.13924 -0.00012 0.00000 0.00837 0.00837 -3.13087 D82 0.00492 -0.00005 0.00000 -0.00075 -0.00075 0.00417 D83 -3.13141 -0.00007 0.00000 -0.00125 -0.00125 -3.13266 D84 3.14130 0.00000 0.00000 -0.00027 -0.00027 3.14103 D85 0.00497 -0.00002 0.00000 -0.00077 -0.00077 0.00420 D86 -3.12250 -0.00012 0.00000 -0.02316 -0.02316 3.13753 D87 -1.04787 -0.00021 0.00000 -0.02454 -0.02454 -1.07242 D88 1.08701 -0.00014 0.00000 -0.02297 -0.02297 1.06403 D89 -2.62555 -0.00003 0.00000 0.42345 0.41310 -2.21245 Item Value Threshold Converged? Maximum Force 0.016373 0.000450 NO RMS Force 0.001730 0.000300 NO Maximum Displacement 0.681418 0.001800 NO RMS Displacement 0.065785 0.001200 NO Predicted change in Energy=-2.106475D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099372 0.010506 -0.026917 2 6 0 0.105582 -0.010135 1.480313 3 6 0 1.169925 0.553056 2.191455 4 6 0 1.180756 0.566319 3.578091 5 6 0 0.105120 0.009709 4.260522 6 6 0 -0.966956 -0.563785 3.583050 7 6 0 -0.962172 -0.566124 2.197424 8 1 0 -1.791508 -0.988451 1.642308 9 1 0 -1.787483 -0.994602 4.138389 10 7 0 0.099699 0.029546 5.714422 11 8 0 1.063097 0.510671 6.296190 12 8 0 -0.866189 -0.434498 6.301671 13 1 0 2.006210 0.996838 4.125747 14 1 0 2.006405 0.981972 1.653158 15 6 0 -0.272622 -1.311430 -0.653013 16 6 0 -0.248175 -1.512518 -2.109764 17 6 0 0.127253 -0.507048 -2.999125 18 6 0 0.139420 -0.714215 -4.378863 19 6 0 -0.231653 -1.954229 -4.894745 20 6 0 -0.609585 -2.976674 -4.016114 21 6 0 -0.613323 -2.754687 -2.651394 22 1 0 -0.900670 -3.559990 -1.985233 23 1 0 -0.892837 -3.939820 -4.423673 24 8 0 -0.258157 -2.266934 -6.226038 25 6 0 0.131091 -1.263458 -7.162910 26 1 0 0.040115 -1.721821 -8.144896 27 1 0 -0.526681 -0.392425 -7.105777 28 1 0 1.166121 -0.952153 -7.000703 29 1 0 0.435949 0.095552 -5.030550 30 1 0 0.417238 0.467298 -2.626877 31 1 0 -0.550163 -2.145401 -0.038923 32 1 0 -0.624052 0.759808 -0.362170 33 1 0 1.084043 0.308351 -0.382142 34 8 0 -2.297709 -0.900437 -0.568664 35 1 0 -2.614507 -1.359776 -1.354862 36 8 0 1.640002 -2.122742 -0.417646 37 1 0 1.637812 -2.171976 0.547560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507384 0.000000 3 C 2.522225 1.398476 0.000000 4 C 3.804524 2.426720 1.386742 0.000000 5 C 4.287442 2.780280 2.389576 1.390151 0.000000 6 C 3.807719 2.424535 2.783906 2.426896 1.391837 7 C 2.531219 1.401238 2.407995 2.789410 2.393129 8 H 2.712868 2.140629 3.383474 3.872844 3.383573 9 H 4.681905 3.408553 3.864202 3.400125 2.146043 10 N 5.741370 4.234299 3.718971 2.453715 1.454046 11 O 6.415654 4.937687 4.106344 2.721214 2.304914 12 O 6.417271 4.936590 4.692004 3.550987 2.303704 13 H 4.674773 3.409502 2.153555 1.080115 2.146330 14 H 2.720877 2.151112 1.083250 2.135376 3.370241 15 C 1.509269 2.527348 3.694354 4.851855 5.102051 16 C 2.603583 3.907806 4.977759 6.222146 6.559156 17 C 3.017061 4.506967 5.399361 6.746981 7.278049 18 C 4.412059 5.901425 6.770302 8.126332 8.669730 19 C 5.259801 6.673424 7.646249 8.951927 9.369598 20 C 5.033841 6.286694 7.359318 8.569135 8.827909 21 C 3.878416 5.012025 6.129790 7.283837 7.478812 22 H 4.193271 5.062017 6.216851 7.232519 7.263870 23 H 5.993414 7.162144 8.258380 9.414526 9.592180 24 O 6.613899 8.038239 8.991437 10.306247 10.736992 25 C 7.248889 8.733658 9.585565 10.946186 11.494191 26 H 8.300967 9.776441 10.643856 11.998544 12.525845 27 H 7.117904 8.617822 9.497944 10.861840 11.390946 28 H 7.120278 8.598824 9.314582 10.687228 11.351920 29 H 5.015662 6.520096 7.273609 8.653615 9.297356 30 H 2.658852 4.146575 4.877521 6.252551 6.909636 31 H 2.251660 2.701377 3.900635 4.840691 4.853773 32 H 1.094162 2.126011 3.127635 4.338251 4.739580 33 H 1.088336 2.127806 2.586631 3.969805 4.754136 34 O 2.620936 3.281272 4.664267 5.607733 5.470190 35 H 3.317566 4.154350 5.527858 6.515204 6.387831 36 O 2.660255 3.227972 3.766733 4.838168 5.365488 37 H 2.731309 2.809148 3.216692 4.109900 4.571102 6 7 8 9 10 6 C 0.000000 7 C 1.385636 0.000000 8 H 2.150979 1.083657 0.000000 9 H 1.080402 2.152226 2.496092 0.000000 10 N 2.456123 3.721783 4.603813 2.663497 0.000000 11 O 3.554813 4.696923 5.661692 3.879144 1.223957 12 O 2.723558 4.107479 4.782546 2.417083 1.221941 13 H 3.401438 3.869441 4.952929 4.284635 2.663518 14 H 3.867134 3.391943 4.278648 4.947404 4.586557 15 C 4.357213 3.025880 2.771250 5.035148 6.517750 16 C 5.815916 4.467362 4.090791 6.455782 7.982284 17 C 6.672746 5.309845 5.045422 7.405945 8.730096 18 C 8.039823 6.669557 6.329154 8.736999 10.120729 19 C 8.622471 7.263563 6.789619 9.216235 10.798128 20 C 7.981043 6.674063 6.112913 8.474194 10.209004 21 C 6.617658 5.331279 4.789946 7.111800 8.845746 22 H 6.323560 5.144087 4.534915 6.698238 8.553957 23 H 8.689690 7.431389 6.805461 9.098549 10.932609 24 O 9.981048 8.622244 8.117668 10.553625 12.164557 25 C 10.824552 9.449728 9.016866 11.466149 12.942122 26 H 11.827931 10.454845 9.984088 12.439776 13.969664 27 H 10.699264 9.315008 8.859121 11.330645 12.842427 28 H 10.803549 9.449031 9.135125 11.524103 12.797476 29 H 8.751970 7.391628 7.117841 9.497448 10.750434 30 H 6.445333 5.122950 5.022321 7.264074 8.358811 31 H 3.974156 2.768594 2.388725 4.506133 6.184957 32 H 4.175434 2.902403 2.904702 4.968557 6.162959 33 H 4.548623 3.406738 3.748185 5.511674 6.181809 34 O 4.372753 3.089768 2.269885 4.735561 6.788932 35 H 5.266023 3.997352 3.130213 5.567146 7.698824 36 O 5.023161 4.004118 4.159962 5.811868 6.678857 37 H 4.311066 3.472856 3.789385 5.100285 5.823139 11 12 13 14 15 11 O 0.000000 12 O 2.148376 0.000000 13 H 2.415915 3.877376 0.000000 14 H 4.761271 5.645074 2.472634 0.000000 15 C 7.307231 7.034840 5.775615 3.971409 0.000000 16 C 8.744872 8.502724 7.089479 5.046305 1.470768 17 C 9.397576 9.353983 7.520369 5.233749 2.512204 18 C 10.784725 10.731417 8.873612 6.538192 3.795840 19 C 11.532091 11.316888 9.751210 7.516995 4.290356 20 C 11.013767 10.629450 9.429797 7.392897 3.767894 21 C 9.671205 9.252275 8.177135 6.273338 2.488492 22 H 9.434438 8.856786 8.158352 6.505259 2.687987 23 H 11.770641 11.283660 10.289200 8.340115 4.637992 24 O 12.894456 12.675607 11.087786 8.818467 5.654361 25 C 13.607482 13.526888 11.664424 9.288801 6.522580 26 H 14.648395 14.532098 12.721057 10.352712 7.509629 27 H 13.526112 13.411813 11.597100 9.220870 6.522828 28 H 13.377512 13.466678 11.327056 8.907088 6.518606 29 H 11.351682 11.419096 9.333585 6.922718 4.652365 30 H 8.946516 9.065285 6.957239 4.594457 2.745163 31 H 7.056272 6.574968 5.809749 4.379456 1.072213 32 H 6.873303 6.774347 5.207289 3.321175 2.120878 33 H 6.681429 7.002042 4.652469 2.333873 2.130165 34 O 7.772545 7.033339 6.645364 5.196667 2.068093 35 H 8.692636 7.907923 7.545974 5.990391 2.445271 36 O 7.234866 7.367523 5.523433 3.749898 2.090874 37 H 6.369744 6.511424 4.793800 3.362380 2.414886 16 17 18 19 20 16 C 0.000000 17 C 1.393872 0.000000 18 C 2.436458 1.395258 0.000000 19 C 2.819840 2.411747 1.393364 0.000000 20 C 2.430749 2.770604 2.410667 1.400078 0.000000 21 C 1.403453 2.391914 2.777463 2.412266 1.382662 22 H 2.152533 3.377137 3.861307 3.389884 2.132948 23 H 3.414902 3.854068 3.387047 2.145144 1.083506 24 O 4.184848 3.695769 2.445620 1.367782 2.347551 25 C 5.073476 4.231936 2.837720 2.398609 3.658693 26 H 6.045637 5.287932 3.899761 3.269763 4.363898 27 H 5.127604 4.159972 2.825474 2.723039 4.028801 28 H 5.122062 4.158124 2.825734 2.719005 4.019899 29 H 3.403660 2.141287 1.080901 2.160032 3.400116 30 H 2.151709 1.082594 2.131340 3.380544 3.852958 31 H 2.186348 3.450490 4.621568 4.870010 4.063569 32 H 2.891165 3.020416 4.346201 5.297566 5.226166 33 H 2.841662 2.903260 4.232225 5.216695 5.183195 34 O 2.636328 3.455768 4.526798 4.908568 4.364108 35 H 2.488521 3.308775 4.140706 4.308380 3.703557 36 O 2.607843 3.400428 4.463959 4.855502 4.328835 37 H 3.324636 4.199137 5.351625 5.758559 5.150287 21 22 23 24 25 21 C 0.000000 22 H 1.083906 0.000000 23 H 2.150265 2.467858 0.000000 24 O 3.625207 4.479871 2.539662 0.000000 25 C 4.809542 5.757338 3.964185 1.426958 0.000000 26 H 5.627820 6.496567 4.431412 2.016961 1.087506 27 H 5.042750 6.032687 4.462260 2.088021 1.092989 28 H 5.033095 6.018919 4.450455 2.087420 1.092936 29 H 3.858137 4.942013 4.291642 2.737209 2.546921 30 H 3.382876 4.285748 4.936341 4.570136 4.863435 31 H 2.683323 2.431468 4.750094 6.195193 7.210626 32 H 4.194322 4.622933 6.217279 6.609084 7.135399 33 H 4.172860 4.633902 6.187809 6.525696 7.025490 34 O 3.257785 3.321386 5.106134 6.167088 7.036685 35 H 2.762519 2.859291 4.363299 5.486682 6.425030 36 O 3.235190 3.313310 5.075952 6.112381 6.965183 37 H 3.954804 3.845194 5.851719 7.034582 7.908665 26 27 28 29 30 26 H 0.000000 27 H 1.779978 0.000000 28 H 1.780296 1.786033 0.000000 29 H 3.627489 2.339091 2.347837 0.000000 30 H 5.948361 4.657323 4.658972 2.432322 0.000000 31 H 8.138466 7.281065 7.268827 5.559732 3.802573 32 H 8.195756 6.842029 7.085594 4.833075 2.509730 33 H 8.091460 6.949301 6.738023 4.698191 2.347068 34 O 7.971160 6.791795 7.305609 5.326660 3.671223 35 H 7.299497 6.194176 6.806969 4.993390 3.761343 36 O 7.901314 7.240139 6.703095 5.258275 3.617204 37 H 8.849523 8.150179 7.660727 6.140152 4.304953 31 32 33 34 35 31 H 0.000000 32 H 2.924070 0.000000 33 H 2.968051 1.766862 0.000000 34 O 2.210086 2.366471 3.596138 0.000000 35 H 2.571073 3.072456 4.172301 0.964085 0.000000 36 O 2.222783 3.665803 2.494106 4.125822 4.422820 37 H 2.265370 3.813004 2.706110 4.283818 4.728752 36 37 36 O 0.000000 37 H 0.966464 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.219409 -0.589208 -0.651124 2 6 0 1.698363 -0.406081 -0.424487 3 6 0 2.530339 -1.516414 -0.249242 4 6 0 3.896860 -1.368659 -0.065281 5 6 0 4.436367 -0.087473 -0.061476 6 6 0 3.635440 1.038661 -0.227447 7 6 0 2.272330 0.872154 -0.412370 8 1 0 1.626017 1.728838 -0.562983 9 1 0 4.080074 2.023243 -0.214550 10 7 0 5.869724 0.078768 0.117690 11 8 0 6.556783 -0.919045 0.292014 12 8 0 6.335424 1.208081 0.087441 13 1 0 4.537176 -2.227062 0.075385 14 1 0 2.102611 -2.511643 -0.249919 15 6 0 -0.643040 0.324620 0.184934 16 6 0 -2.110897 0.233676 0.168132 17 6 0 -2.795226 -0.701596 -0.606360 18 6 0 -4.188792 -0.769880 -0.613889 19 6 0 -4.928224 0.114647 0.168617 20 6 0 -4.257547 1.059396 0.954657 21 6 0 -2.875859 1.111196 0.952015 22 1 0 -2.372748 1.843436 1.572947 23 1 0 -4.838479 1.741374 1.564091 24 8 0 -6.294104 0.138603 0.236626 25 6 0 -7.025100 -0.813069 -0.535497 26 1 0 -8.075306 -0.618981 -0.330398 27 1 0 -6.833745 -0.686223 -1.604103 28 1 0 -6.778769 -1.835501 -0.238069 29 1 0 -4.676593 -1.510514 -1.231837 30 1 0 -2.246826 -1.399171 -1.226567 31 1 0 -0.195952 1.056870 0.828023 32 1 0 0.001167 -0.390925 -1.704805 33 1 0 -0.047106 -1.622913 -0.439231 34 8 0 -0.548259 1.855389 -1.202427 35 1 0 -1.412914 2.265912 -1.087086 36 8 0 -0.498050 -0.869439 1.895184 37 1 0 0.442450 -0.728645 2.067490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1840415 0.0975978 0.0952323 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1564.6800039640 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.76D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999899 -0.014203 -0.000115 0.000273 Ang= -1.63 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23806467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2294 448. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2672 741. Error on total polarization charges = 0.02549 SCF Done: E(RB3LYP) = -1012.37280877 A.U. after 15 cycles NFock= 15 Conv=0.25D-08 -V/T= 2.0039 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000465036 -0.001628092 0.000610169 2 6 -0.000367531 0.000880429 0.000134183 3 6 0.000534870 -0.000352037 0.000741726 4 6 0.000470905 0.000650030 -0.000650092 5 6 0.000213456 -0.000209545 -0.003152683 6 6 -0.000863337 -0.000019505 -0.001011426 7 6 -0.000338922 -0.000023862 0.000836241 8 1 0.000108835 -0.000041356 0.000418383 9 1 -0.000121222 0.000265664 0.000021385 10 7 0.001835390 0.000182756 -0.004796416 11 8 0.009401654 0.004816080 0.003966775 12 8 -0.010984833 -0.005307078 0.004835021 13 1 -0.000097817 0.000184991 0.000054658 14 1 0.000023196 -0.000002057 0.000003239 15 6 -0.000548675 -0.002112757 -0.001108623 16 6 0.000574346 0.000313449 -0.000113314 17 6 -0.000371867 0.000011043 -0.000389970 18 6 -0.000055968 0.000239870 0.000084081 19 6 -0.000095222 -0.000291085 -0.000629974 20 6 0.000084606 -0.000041834 -0.000324673 21 6 0.000318681 -0.000107120 0.000017070 22 1 -0.000134917 0.000000096 0.000037275 23 1 -0.000018616 0.000006560 0.000003251 24 8 0.000002869 0.000067594 0.000942062 25 6 -0.000054091 0.000009349 0.000017831 26 1 0.000007605 -0.000003545 0.000051898 27 1 0.000011959 0.000009878 0.000034375 28 1 0.000029146 0.000042918 0.000012710 29 1 0.000069245 -0.000020606 -0.000035231 30 1 0.000048629 0.000000938 -0.000019579 31 1 0.000513417 0.002042336 -0.001098145 32 1 0.000122178 -0.000384518 0.000245045 33 1 0.000106068 0.000309740 -0.000315628 34 8 -0.000110699 0.000886129 -0.000205060 35 1 -0.000270697 -0.000297424 0.000060520 36 8 -0.001756258 0.000492530 0.001140431 37 1 0.002178654 -0.000569960 -0.000417516 ------------------------------------------------------------------- Cartesian Forces: Max 0.010984833 RMS 0.001826871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013022803 RMS 0.001359507 Search for a saddle point. Step number 25 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03579 -0.00070 0.00095 0.00407 0.00555 Eigenvalues --- 0.00624 0.00924 0.01301 0.01359 0.01449 Eigenvalues --- 0.01591 0.01711 0.01774 0.01839 0.01899 Eigenvalues --- 0.02093 0.02185 0.02259 0.02404 0.02484 Eigenvalues --- 0.02597 0.02603 0.02719 0.02739 0.02856 Eigenvalues --- 0.03145 0.03188 0.03375 0.03693 0.04085 Eigenvalues --- 0.04176 0.04507 0.04905 0.05980 0.07305 Eigenvalues --- 0.07801 0.08505 0.08796 0.08856 0.09045 Eigenvalues --- 0.10157 0.10776 0.10832 0.11086 0.11558 Eigenvalues --- 0.11808 0.11839 0.12098 0.12330 0.12710 Eigenvalues --- 0.13647 0.14737 0.15886 0.17692 0.18214 Eigenvalues --- 0.18559 0.18741 0.19017 0.19169 0.19571 Eigenvalues --- 0.19627 0.20180 0.21641 0.22215 0.23576 Eigenvalues --- 0.23982 0.27109 0.27457 0.29337 0.29705 Eigenvalues --- 0.31323 0.32400 0.32488 0.32816 0.33195 Eigenvalues --- 0.33202 0.33463 0.33786 0.34002 0.34523 Eigenvalues --- 0.34712 0.34920 0.34962 0.35302 0.35314 Eigenvalues --- 0.35622 0.36035 0.38208 0.38732 0.39257 Eigenvalues --- 0.39984 0.41289 0.42305 0.43403 0.44032 Eigenvalues --- 0.45148 0.46451 0.48004 0.48550 0.49473 Eigenvalues --- 0.49520 0.58861 0.91362 1.04478 2.06346 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D8 D16 1 -0.57800 0.51304 0.20779 -0.18558 -0.17969 D12 D49 D11 D15 D7 1 -0.17959 0.17910 0.17509 0.17499 0.16910 RFO step: Lambda0=2.659301161D-06 Lambda=-1.69369290D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.991 Iteration 1 RMS(Cart)= 0.05186669 RMS(Int)= 0.03966152 Iteration 2 RMS(Cart)= 0.02669176 RMS(Int)= 0.01402230 Iteration 3 RMS(Cart)= 0.01441599 RMS(Int)= 0.00207604 Iteration 4 RMS(Cart)= 0.00083636 RMS(Int)= 0.00189684 Iteration 5 RMS(Cart)= 0.00000128 RMS(Int)= 0.00189684 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00189684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84854 0.00138 0.00000 0.00550 0.00550 2.85404 R2 2.85210 0.00013 0.00000 0.00205 0.00205 2.85415 R3 2.06767 -0.00042 0.00000 -0.00159 -0.00159 2.06608 R4 2.05666 0.00028 0.00000 0.00103 0.00103 2.05769 R5 2.64274 0.00075 0.00000 0.00292 0.00293 2.64566 R6 2.64796 0.00073 0.00000 0.00356 0.00357 2.65152 R7 2.62056 -0.00027 0.00000 -0.00125 -0.00125 2.61931 R8 2.04705 0.00001 0.00000 0.00034 0.00034 2.04739 R9 2.62700 0.00055 0.00000 0.00311 0.00310 2.63011 R10 2.04112 0.00003 0.00000 -0.00004 -0.00004 2.04108 R11 2.63019 0.00080 0.00000 0.00492 0.00491 2.63510 R12 2.74775 0.00400 0.00000 0.00474 0.00474 2.75249 R13 2.61847 -0.00046 0.00000 -0.00349 -0.00349 2.61498 R14 2.04166 -0.00000 0.00000 -0.00026 -0.00026 2.04140 R15 2.04782 -0.00028 0.00000 0.00013 0.00013 2.04795 R16 2.31294 0.01118 0.00000 0.02782 0.02782 2.34076 R17 2.30913 0.01302 0.00000 0.04025 0.04025 2.34938 R18 2.77935 0.00028 0.00000 -0.00078 -0.00078 2.77857 R19 2.02619 -0.00205 0.00000 -0.01117 -0.01090 2.01529 R20 3.90813 0.00048 0.00000 -0.00475 -0.00475 3.90338 R21 3.95118 0.00037 0.00000 -0.01628 -0.01635 3.93483 R22 2.63404 0.00015 0.00000 -0.00014 -0.00014 2.63390 R23 2.65214 0.00011 0.00000 -0.00123 -0.00122 2.65092 R24 2.63666 -0.00017 0.00000 -0.00130 -0.00130 2.63535 R25 2.04581 0.00001 0.00000 0.00013 0.00013 2.04594 R26 2.63308 0.00007 0.00000 0.00167 0.00167 2.63475 R27 2.04261 0.00002 0.00000 -0.00006 -0.00006 2.04255 R28 2.64576 -0.00026 0.00000 -0.00158 -0.00158 2.64418 R29 2.58473 -0.00106 0.00000 -0.00361 -0.00361 2.58113 R30 2.61285 0.00002 0.00000 0.00113 0.00113 2.61398 R31 2.04753 -0.00000 0.00000 0.00000 0.00000 2.04753 R32 2.04828 0.00006 0.00000 0.00008 0.00008 2.04837 R33 2.69656 -0.00004 0.00000 -0.00005 -0.00005 2.69651 R34 2.05509 -0.00005 0.00000 -0.00017 -0.00017 2.05491 R35 2.06545 -0.00000 0.00000 0.00002 0.00002 2.06547 R36 2.06535 0.00004 0.00000 0.00016 0.00016 2.06551 R37 4.20045 -0.00002 0.00000 -0.05810 -0.05816 4.14229 R38 1.82186 0.00018 0.00000 0.00088 0.00088 1.82273 R39 1.82635 -0.00039 0.00000 0.00116 0.00116 1.82751 A1 1.98648 0.00296 0.00000 0.02113 0.02113 2.00761 A2 1.89491 -0.00105 0.00000 -0.00915 -0.00912 1.88579 A3 1.90327 -0.00077 0.00000 -0.00064 -0.00068 1.90259 A4 1.88573 -0.00069 0.00000 -0.00561 -0.00559 1.88014 A5 1.90424 -0.00094 0.00000 -0.00528 -0.00535 1.89889 A6 1.88680 0.00039 0.00000 -0.00144 -0.00148 1.88531 A7 2.10143 -0.00062 0.00000 -0.00027 -0.00027 2.10116 A8 2.11065 0.00100 0.00000 0.00088 0.00088 2.11153 A9 2.07088 -0.00039 0.00000 -0.00072 -0.00072 2.07015 A10 2.11562 0.00034 0.00000 0.00144 0.00142 2.11704 A11 2.08801 -0.00016 0.00000 -0.00007 -0.00008 2.08793 A12 2.07953 -0.00018 0.00000 -0.00131 -0.00132 2.07821 A13 2.07258 -0.00009 0.00000 -0.00140 -0.00142 2.07116 A14 2.11388 0.00009 0.00000 0.00203 0.00204 2.11592 A15 2.09672 -0.00001 0.00000 -0.00064 -0.00063 2.09609 A16 2.12002 -0.00014 0.00000 0.00032 0.00028 2.12030 A17 2.08091 0.00009 0.00000 -0.00110 -0.00108 2.07983 A18 2.08225 0.00005 0.00000 0.00078 0.00080 2.08305 A19 2.07691 0.00014 0.00000 0.00013 0.00010 2.07700 A20 2.09335 -0.00010 0.00000 -0.00158 -0.00156 2.09179 A21 2.11292 -0.00004 0.00000 0.00145 0.00147 2.11439 A22 2.11032 0.00014 0.00000 0.00037 0.00035 2.11067 A23 2.06650 0.00026 0.00000 -0.00104 -0.00104 2.06546 A24 2.10630 -0.00040 0.00000 0.00068 0.00069 2.10699 A25 2.06883 -0.00111 0.00000 -0.00170 -0.00170 2.06713 A26 2.06952 -0.00132 0.00000 -0.00613 -0.00613 2.06339 A27 2.14484 0.00243 0.00000 0.00783 0.00783 2.15266 A28 2.12532 0.00030 0.00000 0.00195 0.00194 2.12726 A29 2.10304 -0.00046 0.00000 0.00740 0.00919 2.11223 A30 1.62118 -0.00042 0.00000 -0.00805 -0.00797 1.61321 A31 1.63855 0.00013 0.00000 0.01645 0.01628 1.65483 A32 2.05469 0.00016 0.00000 -0.00961 -0.01150 2.04319 A33 1.65474 0.00020 0.00000 0.01005 0.00999 1.66473 A34 1.61405 -0.00041 0.00000 -0.01079 -0.01065 1.60340 A35 1.44824 0.00024 0.00000 0.01270 0.01279 1.46103 A36 2.13865 0.00044 0.00000 0.00507 0.00506 2.14371 A37 2.09317 -0.00038 0.00000 -0.00511 -0.00512 2.08805 A38 2.05137 -0.00006 0.00000 0.00005 0.00004 2.05141 A39 2.12492 -0.00000 0.00000 -0.00004 -0.00004 2.12487 A40 2.09668 0.00003 0.00000 -0.00009 -0.00009 2.09659 A41 2.06158 -0.00003 0.00000 0.00014 0.00014 2.06172 A42 2.08971 -0.00008 0.00000 -0.00006 -0.00006 2.08965 A43 2.07986 0.00007 0.00000 0.00040 0.00040 2.08026 A44 2.11361 0.00001 0.00000 -0.00033 -0.00033 2.11327 A45 2.08225 0.00021 0.00000 0.00026 0.00026 2.08251 A46 2.17607 -0.00009 0.00000 0.00071 0.00071 2.17678 A47 2.02487 -0.00012 0.00000 -0.00097 -0.00097 2.02390 A48 2.09775 -0.00013 0.00000 -0.00078 -0.00078 2.09696 A49 2.07564 0.00007 0.00000 0.00043 0.00043 2.07607 A50 2.10979 0.00006 0.00000 0.00034 0.00034 2.11014 A51 2.12036 0.00005 0.00000 0.00058 0.00059 2.12095 A52 2.08216 -0.00003 0.00000 -0.00027 -0.00027 2.08189 A53 2.08065 -0.00001 0.00000 -0.00030 -0.00031 2.08035 A54 2.06346 -0.00031 0.00000 0.00176 0.00176 2.06522 A55 1.84796 -0.00002 0.00000 -0.00054 -0.00054 1.84742 A56 1.94114 -0.00003 0.00000 -0.00035 -0.00035 1.94080 A57 1.94034 0.00002 0.00000 0.00040 0.00040 1.94074 A58 1.91001 0.00004 0.00000 0.00033 0.00033 1.91035 A59 1.91059 0.00001 0.00000 0.00023 0.00023 1.91081 A60 1.91259 -0.00002 0.00000 -0.00007 -0.00007 1.91252 A61 1.76585 0.00032 0.00000 0.00635 0.00635 1.77220 A62 1.70128 0.00188 0.00000 0.06201 0.04395 1.74524 A63 1.39701 0.00203 0.00000 0.26230 0.27580 1.67281 A64 3.25973 -0.00030 0.00000 0.00840 0.00831 3.26804 A65 2.91810 0.00035 0.00000 -0.00489 -0.00495 2.91316 D1 2.33661 -0.00019 0.00000 -0.03423 -0.03420 2.30242 D2 -0.82825 -0.00029 0.00000 -0.03953 -0.03950 -0.86774 D3 -1.84584 0.00012 0.00000 -0.03415 -0.03417 -1.88001 D4 1.27249 0.00002 0.00000 -0.03945 -0.03947 1.23302 D5 0.20615 -0.00044 0.00000 -0.04140 -0.04142 0.16473 D6 -2.95871 -0.00054 0.00000 -0.04670 -0.04672 -3.00543 D7 -3.07078 0.00002 0.00000 0.02129 0.02128 -3.04950 D8 0.05306 -0.00002 0.00000 0.00432 0.00425 0.05731 D9 1.51126 0.00001 0.00000 0.01422 0.01424 1.52550 D10 -1.40684 -0.00034 0.00000 0.01911 0.01918 -1.38766 D11 1.10652 -0.00007 0.00000 0.02331 0.02331 1.12982 D12 -2.05283 -0.00011 0.00000 0.00634 0.00627 -2.04656 D13 -0.59463 -0.00008 0.00000 0.01624 0.01627 -0.57836 D14 2.77045 -0.00043 0.00000 0.02113 0.02121 2.79167 D15 -0.94085 0.00037 0.00000 0.03104 0.03102 -0.90983 D16 2.18299 0.00032 0.00000 0.01407 0.01399 2.19698 D17 -2.64200 0.00036 0.00000 0.02397 0.02398 -2.61802 D18 0.72309 0.00000 0.00000 0.02886 0.02893 0.75201 D19 3.11971 -0.00006 0.00000 -0.00954 -0.00954 3.11017 D20 -0.02913 -0.00001 0.00000 0.00057 0.00057 -0.02856 D21 0.00086 0.00001 0.00000 -0.00438 -0.00439 -0.00353 D22 3.13520 0.00006 0.00000 0.00572 0.00573 3.14093 D23 -3.12161 0.00008 0.00000 0.01025 0.01025 -3.11136 D24 0.00752 0.00006 0.00000 0.01055 0.01055 0.01808 D25 -0.00288 -0.00002 0.00000 0.00505 0.00505 0.00217 D26 3.12625 -0.00004 0.00000 0.00535 0.00535 3.13160 D27 -0.00356 0.00012 0.00000 0.01051 0.01051 0.00695 D28 3.13562 0.00004 0.00000 0.00829 0.00830 -3.13927 D29 -3.13794 0.00007 0.00000 0.00044 0.00045 -3.13749 D30 0.00124 -0.00001 0.00000 -0.00177 -0.00177 -0.00053 D31 0.00842 -0.00027 0.00000 -0.01760 -0.01759 -0.00918 D32 -3.13134 -0.00026 0.00000 -0.02137 -0.02136 3.13048 D33 -3.13079 -0.00018 0.00000 -0.01541 -0.01540 3.13699 D34 0.01264 -0.00018 0.00000 -0.01918 -0.01918 -0.00653 D35 -0.01041 0.00026 0.00000 0.01830 0.01830 0.00789 D36 3.13526 0.00021 0.00000 0.01620 0.01620 -3.13172 D37 3.12934 0.00026 0.00000 0.02207 0.02208 -3.13176 D38 -0.00817 0.00020 0.00000 0.01997 0.01998 0.01181 D39 -0.02964 0.00014 0.00000 0.01054 0.01054 -0.01910 D40 3.11177 -0.00000 0.00000 0.00923 0.00923 3.12101 D41 3.11375 0.00014 0.00000 0.00685 0.00685 3.12060 D42 -0.02802 0.00000 0.00000 0.00554 0.00555 -0.02248 D43 0.00755 -0.00012 0.00000 -0.01185 -0.01185 -0.00430 D44 -3.12130 -0.00010 0.00000 -0.01215 -0.01215 -3.13345 D45 -3.13817 -0.00006 0.00000 -0.00974 -0.00973 3.13529 D46 0.01617 -0.00004 0.00000 -0.01003 -0.01003 0.00614 D47 0.00910 -0.00010 0.00000 -0.03320 -0.03320 -0.02410 D48 -3.13154 -0.00010 0.00000 -0.03995 -0.03995 3.11169 D49 -3.11521 -0.00005 0.00000 -0.01684 -0.01701 -3.13222 D50 0.02734 -0.00005 0.00000 -0.02359 -0.02376 0.00358 D51 1.69169 -0.00043 0.00000 -0.03609 -0.03603 1.65566 D52 -1.44895 -0.00042 0.00000 -0.04284 -0.04278 -1.49172 D53 -1.66842 -0.00003 0.00000 -0.04607 -0.04596 -1.71438 D54 1.47413 -0.00003 0.00000 -0.05282 -0.05271 1.42142 D55 2.57528 0.00042 0.00000 0.17510 0.17451 2.74980 D56 0.44198 0.00015 0.00000 0.17305 0.17251 0.61449 D57 -1.60686 0.00001 0.00000 0.18330 0.18443 -1.42243 D58 1.17879 -0.00042 0.00000 -0.53443 -0.53677 0.64202 D59 -2.97361 -0.00015 0.00000 -0.53208 -0.53451 2.77506 D60 -3.13707 -0.00002 0.00000 -0.00626 -0.00628 3.13984 D61 0.00134 0.00002 0.00000 -0.00314 -0.00315 -0.00181 D62 0.00359 -0.00002 0.00000 0.00034 0.00034 0.00393 D63 -3.14118 0.00002 0.00000 0.00346 0.00346 -3.13772 D64 3.13483 0.00004 0.00000 0.00602 0.00600 3.14083 D65 -0.01154 0.00006 0.00000 0.00776 0.00774 -0.00379 D66 -0.00586 0.00004 0.00000 -0.00040 -0.00040 -0.00626 D67 3.13097 0.00007 0.00000 0.00134 0.00134 3.13231 D68 0.00035 -0.00001 0.00000 -0.00086 -0.00086 -0.00052 D69 3.13945 0.00005 0.00000 0.00277 0.00277 -3.14096 D70 -3.13812 -0.00005 0.00000 -0.00392 -0.00393 3.14113 D71 0.00098 0.00001 0.00000 -0.00029 -0.00029 0.00069 D72 -0.00218 0.00002 0.00000 0.00141 0.00141 -0.00076 D73 3.14008 0.00003 0.00000 0.00162 0.00162 -3.14149 D74 -3.14123 -0.00004 0.00000 -0.00229 -0.00229 3.13966 D75 0.00102 -0.00003 0.00000 -0.00208 -0.00208 -0.00106 D76 -0.00004 -0.00000 0.00000 -0.00148 -0.00148 -0.00152 D77 -3.13699 -0.00002 0.00000 -0.00016 -0.00016 -3.13716 D78 3.14095 -0.00001 0.00000 -0.00167 -0.00167 3.13928 D79 0.00400 -0.00003 0.00000 -0.00035 -0.00035 0.00365 D80 0.01008 -0.00004 0.00000 0.01503 0.01503 0.02510 D81 -3.13087 -0.00003 0.00000 0.01523 0.01523 -3.11565 D82 0.00417 -0.00003 0.00000 0.00098 0.00098 0.00515 D83 -3.13266 -0.00005 0.00000 -0.00075 -0.00076 -3.13342 D84 3.14103 -0.00001 0.00000 -0.00036 -0.00036 3.14067 D85 0.00420 -0.00003 0.00000 -0.00210 -0.00210 0.00210 D86 3.13753 -0.00001 0.00000 -0.03148 -0.03148 3.10605 D87 -1.07242 0.00001 0.00000 -0.03159 -0.03159 -1.10401 D88 1.06403 -0.00002 0.00000 -0.03164 -0.03164 1.03239 D89 -2.21245 -0.00086 0.00000 0.47746 0.46459 -1.74785 Item Value Threshold Converged? Maximum Force 0.013023 0.000450 NO RMS Force 0.001360 0.000300 NO Maximum Displacement 0.637212 0.001800 NO RMS Displacement 0.074174 0.001200 NO Predicted change in Energy=-1.741945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067129 -0.017251 -0.017171 2 6 0 0.088590 -0.030806 1.492910 3 6 0 1.184817 0.490728 2.190307 4 6 0 1.208313 0.521513 3.575845 5 6 0 0.116813 0.012777 4.273627 6 6 0 -0.991871 -0.511324 3.609855 7 6 0 -0.997604 -0.531987 2.226232 8 1 0 -1.847867 -0.926015 1.681936 9 1 0 -1.828707 -0.890967 4.177784 10 7 0 0.136128 0.026935 5.729984 11 8 0 1.138881 0.475594 6.302270 12 8 0 -0.857349 -0.411319 6.335440 13 1 0 2.053674 0.926048 4.112796 14 1 0 2.032705 0.881512 1.640584 15 6 0 -0.319261 -1.326999 -0.662482 16 6 0 -0.278591 -1.516446 -2.120016 17 6 0 0.088480 -0.503017 -3.003700 18 6 0 0.121265 -0.708179 -4.382705 19 6 0 -0.219234 -1.955497 -4.904423 20 6 0 -0.588843 -2.985299 -4.032203 21 6 0 -0.613025 -2.764198 -2.666944 22 1 0 -0.894309 -3.575077 -2.004902 23 1 0 -0.848271 -3.953425 -4.443806 24 8 0 -0.222155 -2.268173 -6.234023 25 6 0 0.177737 -1.264779 -7.166453 26 1 0 0.135714 -1.735689 -8.145711 27 1 0 -0.503409 -0.410275 -7.143898 28 1 0 1.197741 -0.925445 -6.968619 29 1 0 0.412729 0.106795 -5.030123 30 1 0 0.358235 0.475372 -2.626674 31 1 0 -0.604849 -2.167638 -0.071659 32 1 0 -0.654882 0.738091 -0.338903 33 1 0 1.049216 0.278002 -0.383224 34 8 0 -2.332851 -0.873534 -0.582161 35 1 0 -2.686767 -1.443391 -1.275241 36 8 0 1.557710 -2.197563 -0.428484 37 1 0 1.804740 -1.834778 0.433257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510295 0.000000 3 C 2.525911 1.400025 0.000000 4 C 3.808194 2.428467 1.386080 0.000000 5 C 4.291191 2.781201 2.389412 1.391792 0.000000 6 C 3.810631 2.424819 2.785174 2.430786 1.394437 7 C 2.536034 1.403126 2.410435 2.792381 2.393850 8 H 2.716621 2.141728 3.385672 3.875883 3.384990 9 H 4.685640 3.409465 3.865290 3.403075 2.147320 10 N 5.747739 4.237733 3.720775 2.456522 1.456554 11 O 6.428599 4.948686 4.112248 2.727695 2.318236 12 O 6.431611 4.948706 4.708106 3.571065 2.319467 13 H 4.678975 3.411880 2.154155 1.080092 2.147408 14 H 2.723861 2.152606 1.083430 2.134117 3.370201 15 C 1.510351 2.547975 3.701997 4.869692 5.133257 16 C 2.605583 3.923669 4.974856 6.229526 6.585858 17 C 3.025852 4.521337 5.400666 6.752341 7.295638 18 C 4.420203 5.914622 6.765575 8.126028 8.686304 19 C 5.265361 6.687680 7.634825 8.949213 9.392743 20 C 5.035880 6.301969 7.344948 8.567958 8.858510 21 C 3.876806 5.026737 6.117161 7.285986 7.511043 22 H 4.187309 5.075691 6.201073 7.235178 7.301710 23 H 5.993873 7.176994 8.239866 9.411132 9.625786 24 O 6.618125 8.050334 8.975547 10.298646 10.757710 25 C 7.258153 8.747297 9.573137 10.938459 11.511354 26 H 8.308483 9.788353 10.625009 11.985004 12.541827 27 H 7.160322 8.665386 9.528341 10.895463 11.442181 28 H 7.101108 8.580680 9.267774 10.643286 11.332994 29 H 5.026382 6.532531 7.271735 8.652609 9.308929 30 H 2.671502 4.159314 4.887410 6.260671 6.920002 31 H 2.253594 2.737661 3.922538 4.880920 4.914928 32 H 1.093322 2.121201 3.137289 4.340928 4.732549 33 H 1.088882 2.130268 2.585865 3.969740 4.756677 34 O 2.610045 3.298407 4.682069 5.636933 5.510451 35 H 3.346723 4.166614 5.544367 6.524227 6.385172 36 O 2.672970 3.247292 3.771475 4.852846 5.391812 37 H 2.554522 2.705984 2.979851 3.972870 4.583776 6 7 8 9 10 6 C 0.000000 7 C 1.383789 0.000000 8 H 2.149783 1.083727 0.000000 9 H 1.080262 2.151314 2.496167 0.000000 10 N 2.461107 3.724784 4.607715 2.666916 0.000000 11 O 3.572564 4.711038 5.677381 3.897115 1.238677 12 O 2.730735 4.113372 4.785513 2.414349 1.243238 13 H 3.405045 3.872375 4.955930 4.287032 2.664710 14 H 3.868601 3.394662 4.281087 4.948693 4.588082 15 C 4.401203 3.071948 2.827318 5.088883 6.550125 16 C 5.860926 4.513979 4.155247 6.515855 8.011024 17 C 6.701219 5.341592 5.087589 7.443106 8.749877 18 C 8.072102 6.705293 6.380032 8.781672 10.139383 19 C 8.670382 7.312898 6.862391 9.284940 10.823443 20 C 8.042638 6.734525 6.202997 8.563140 10.242042 21 C 6.679608 5.392016 4.880217 7.199804 8.880318 22 H 6.396998 5.212826 4.638920 6.804642 8.594460 23 H 8.759573 7.497862 6.905731 9.201723 10.968969 24 O 10.029004 8.671308 8.191871 10.624662 12.187426 25 C 10.865748 9.494258 9.083602 11.526372 12.961031 26 H 11.872819 10.502881 10.058470 12.507639 13.987199 27 H 10.765315 9.383943 8.942534 11.409118 12.897170 28 H 10.810643 9.461482 9.171033 11.550017 12.778441 29 H 8.775203 7.419688 7.157425 9.529172 10.763957 30 H 6.456829 5.138459 5.039335 7.276692 8.371628 31 H 4.055454 2.847791 2.482301 4.602770 6.246940 32 H 4.155393 2.882789 2.876848 4.942889 6.161398 33 H 4.553432 3.413914 3.756013 5.518307 6.186119 34 O 4.416155 3.128356 2.316053 4.786601 6.837388 35 H 5.254102 3.993024 3.117103 5.547696 7.694399 36 O 5.064775 4.043673 4.203411 5.864531 6.700449 37 H 4.434336 3.572836 3.965677 5.302283 5.857095 11 12 13 14 15 11 O 0.000000 12 O 2.184639 0.000000 13 H 2.415275 3.899071 0.000000 14 H 4.763928 5.662641 2.472702 0.000000 15 C 7.340524 7.078060 5.788810 3.964010 0.000000 16 C 8.769969 8.546988 7.088948 5.023385 1.470356 17 C 9.416056 9.387361 7.519889 5.221715 2.515254 18 C 10.798405 10.766822 8.864448 6.516190 3.796980 19 C 11.547495 11.363371 9.735484 7.480438 4.289414 20 C 11.034679 10.685761 9.413954 7.348826 3.765322 21 C 9.695990 9.307989 8.166644 6.232646 2.483889 22 H 9.463134 8.920316 8.147205 6.458959 2.680788 23 H 11.791655 11.346310 10.268689 8.288331 4.634261 24 O 12.905012 12.721745 11.065221 8.775781 5.651310 25 C 13.614668 13.568379 11.642178 9.252641 6.523229 26 H 14.650607 14.575455 12.689933 10.306303 7.508178 27 H 13.575026 13.483985 11.620568 9.234052 6.548515 28 H 13.344770 13.471664 11.267582 8.836325 6.498454 29 H 11.361622 11.448038 9.325065 6.908172 4.654875 30 H 8.963005 9.087539 6.964056 4.601987 2.750562 31 H 7.117180 6.648259 5.843655 4.380158 1.066446 32 H 6.884161 6.775618 5.214329 3.340967 2.117059 33 H 6.689014 7.017877 4.652214 2.329650 2.127614 34 O 7.827417 7.088298 6.672534 5.203735 2.065581 35 H 8.702687 7.895215 7.557577 6.015033 2.448286 36 O 7.254257 7.400936 5.534090 3.739969 2.082224 37 H 6.342437 6.629384 4.606858 2.981248 2.443330 16 17 18 19 20 16 C 0.000000 17 C 1.393800 0.000000 18 C 2.435763 1.394568 0.000000 19 C 2.819435 2.411873 1.394249 0.000000 20 C 2.431099 2.770975 2.410887 1.399239 0.000000 21 C 1.402805 2.391329 2.776730 2.411510 1.383258 22 H 2.151818 3.376540 3.860627 3.389099 2.133330 23 H 3.415172 3.854441 3.387529 2.144661 1.083507 24 O 4.182504 3.694219 2.445178 1.365874 2.344513 25 C 5.073273 4.232819 2.839409 2.398220 3.656687 26 H 6.043899 5.287909 3.900795 3.268066 4.359754 27 H 5.149131 4.183320 2.846604 2.735638 4.039888 28 H 5.102724 4.138779 2.809441 2.707348 4.007171 29 H 3.403169 2.140887 1.080872 2.160607 3.400005 30 H 2.151648 1.082664 2.130867 3.380937 3.853402 31 H 2.173996 3.442170 4.608945 4.852763 4.044098 32 H 2.897740 3.032174 4.364222 5.318757 5.244850 33 H 2.828349 2.898259 4.222499 5.199877 5.162114 34 O 2.645433 3.444412 4.527047 4.931527 4.404986 35 H 2.553095 3.402039 4.252283 4.418363 3.792044 36 O 2.587894 3.414947 4.462902 4.821841 4.267904 37 H 3.310710 4.065933 5.224634 5.709804 5.195504 21 22 23 24 25 21 C 0.000000 22 H 1.083949 0.000000 23 H 2.151009 2.468506 0.000000 24 O 3.622551 4.477193 2.537119 0.000000 25 C 4.808237 5.755725 3.961605 1.426933 0.000000 26 H 5.624529 6.492598 4.426136 2.016472 1.087414 27 H 5.059258 6.047980 4.468035 2.087764 1.092998 28 H 5.016403 6.002976 4.441791 2.087739 1.093021 29 H 3.857381 4.941305 4.291768 2.737320 2.549576 30 H 3.382275 4.285044 4.936787 4.569120 4.865213 31 H 2.662978 2.408754 4.729054 6.175054 7.194699 32 H 4.205658 4.629934 6.236821 6.631539 7.163810 33 H 4.151313 4.610135 6.163907 6.506247 7.010838 34 O 3.298292 3.375193 5.157713 6.192221 7.057550 35 H 2.825203 2.879130 4.440736 5.598580 6.553141 36 O 3.169205 3.224133 4.999460 6.072659 6.940794 37 H 4.039882 4.032136 5.942463 6.982031 7.792793 26 27 28 29 30 26 H 0.000000 27 H 1.780120 0.000000 28 H 1.780433 1.786067 0.000000 29 H 3.630203 2.361083 2.332280 0.000000 30 H 5.949628 4.683174 4.638917 2.432157 0.000000 31 H 8.119441 7.288016 7.236051 5.549313 3.800149 32 H 8.227447 6.902872 7.081857 4.852409 2.515814 33 H 8.071285 6.970731 6.696102 4.693410 2.355733 34 O 8.002775 6.827727 7.297576 5.318234 3.638890 35 H 7.433383 6.346299 6.911745 5.109705 3.844484 36 O 7.860724 7.248406 6.672423 5.272203 3.662698 37 H 8.740375 8.047983 7.482186 5.962878 4.097846 31 32 33 34 35 31 H 0.000000 32 H 2.918421 0.000000 33 H 2.968864 1.765671 0.000000 34 O 2.218402 2.339249 3.578265 0.000000 35 H 2.511479 3.124764 4.209092 0.964549 0.000000 36 O 2.192004 3.677180 2.527654 4.112558 4.393331 37 H 2.484322 3.642201 2.387739 4.367462 4.821388 36 37 36 O 0.000000 37 H 0.967075 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.222448 -0.522982 -0.670657 2 6 0 1.706056 -0.366057 -0.435559 3 6 0 2.518232 -1.492725 -0.259320 4 6 0 3.887274 -1.372393 -0.079143 5 6 0 4.449850 -0.099423 -0.067348 6 6 0 3.669911 1.043128 -0.242633 7 6 0 2.305096 0.902701 -0.422723 8 1 0 1.673691 1.771267 -0.568962 9 1 0 4.135488 2.017901 -0.237931 10 7 0 5.885469 0.040328 0.135177 11 8 0 6.558779 -0.984279 0.311684 12 8 0 6.372753 1.183995 0.120292 13 1 0 4.513169 -2.242430 0.054611 14 1 0 2.072881 -2.480370 -0.265755 15 6 0 -0.656731 0.358654 0.184284 16 6 0 -2.122800 0.248664 0.162073 17 6 0 -2.800798 -0.648216 -0.661700 18 6 0 -4.192656 -0.735109 -0.663050 19 6 0 -4.937773 0.090862 0.177487 20 6 0 -4.274037 0.996376 1.012573 21 6 0 -2.892606 1.066703 1.002355 22 1 0 -2.394022 1.768404 1.661122 23 1 0 -4.858776 1.632469 1.666372 24 8 0 -6.301222 0.091312 0.258836 25 6 0 -7.027944 -0.835051 -0.547307 26 1 0 -8.076086 -0.686692 -0.298594 27 1 0 -6.874872 -0.637930 -1.611429 28 1 0 -6.741844 -1.865355 -0.320785 29 1 0 -4.675816 -1.446008 -1.318385 30 1 0 -2.247930 -1.302052 -1.324269 31 1 0 -0.233618 1.070127 0.856659 32 1 0 0.018008 -0.282076 -1.717329 33 1 0 -0.055095 -1.562603 -0.503862 34 8 0 -0.558874 1.917277 -1.167657 35 1 0 -1.352648 2.417291 -0.943465 36 8 0 -0.523674 -0.849031 1.875274 37 1 0 0.395952 -1.139210 1.802345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1766671 0.0970890 0.0948084 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1561.6415278651 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.02D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.00D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999888 -0.014950 0.000305 0.000375 Ang= -1.71 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23789568. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2118 764. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2662. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2467 2283. Error on total polarization charges = 0.02560 SCF Done: E(RB3LYP) = -1012.37263061 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000352351 -0.001249822 0.000848759 2 6 -0.000361220 -0.001082737 0.000055331 3 6 -0.000505083 0.000449569 -0.000743807 4 6 -0.000586154 -0.000881422 0.000730009 5 6 0.000111122 0.000165842 -0.000273632 6 6 0.000716506 -0.000149508 0.000797857 7 6 0.000303982 0.000651719 -0.001057747 8 1 0.000024593 0.000210803 0.000026536 9 1 0.000078785 -0.000212038 -0.000021720 10 7 -0.003428937 -0.000710040 0.008513041 11 8 -0.009398180 -0.004300119 -0.003523397 12 8 0.012532208 0.005351257 -0.005586587 13 1 0.000099083 -0.000168446 -0.000075163 14 1 -0.000033109 0.000051842 -0.000024428 15 6 -0.001163242 -0.000819405 -0.001253041 16 6 0.000104608 0.000761373 -0.000382854 17 6 -0.000258309 0.000270689 -0.000409497 18 6 0.000003419 -0.000024301 0.000005877 19 6 -0.000122899 0.000077590 0.000355334 20 6 0.000170587 0.000036391 0.000214977 21 6 -0.000401125 -0.000198657 -0.000026345 22 1 -0.000055139 -0.000044354 0.000046076 23 1 -0.000019778 0.000015890 0.000000848 24 8 0.000265165 -0.000179939 -0.000566772 25 6 -0.000049322 0.000047517 0.000146477 26 1 -0.000039959 0.000063557 -0.000036736 27 1 0.000031838 0.000095860 0.000106574 28 1 -0.000035339 -0.000074805 -0.000083953 29 1 -0.000059562 0.000058649 -0.000081352 30 1 -0.000058454 0.000095721 -0.000031864 31 1 -0.000711826 0.000145010 0.002503139 32 1 0.000343557 0.000125875 -0.000434706 33 1 0.000161057 0.001010871 -0.000436462 34 8 0.000535271 0.000646822 -0.000255091 35 1 -0.000063603 -0.000163035 -0.000061158 36 8 0.001067852 0.002311500 0.001860861 37 1 0.001153959 -0.002385721 -0.000845383 ------------------------------------------------------------------- Cartesian Forces: Max 0.012532208 RMS 0.002041788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014620894 RMS 0.001401806 Search for a saddle point. Step number 26 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03587 0.00060 0.00135 0.00407 0.00554 Eigenvalues --- 0.00624 0.00923 0.01301 0.01358 0.01449 Eigenvalues --- 0.01591 0.01710 0.01771 0.01816 0.01899 Eigenvalues --- 0.02093 0.02184 0.02260 0.02404 0.02483 Eigenvalues --- 0.02597 0.02603 0.02719 0.02739 0.02857 Eigenvalues --- 0.03145 0.03188 0.03320 0.03687 0.04081 Eigenvalues --- 0.04176 0.04506 0.04902 0.05937 0.07303 Eigenvalues --- 0.07810 0.08504 0.08795 0.08853 0.09045 Eigenvalues --- 0.10155 0.10776 0.10831 0.11086 0.11557 Eigenvalues --- 0.11808 0.11839 0.12096 0.12330 0.12710 Eigenvalues --- 0.13647 0.14737 0.15881 0.17692 0.18214 Eigenvalues --- 0.18559 0.18742 0.19017 0.19169 0.19570 Eigenvalues --- 0.19627 0.20179 0.21646 0.22214 0.23591 Eigenvalues --- 0.23982 0.27112 0.27461 0.29339 0.29707 Eigenvalues --- 0.31350 0.32481 0.32674 0.33194 0.33197 Eigenvalues --- 0.33367 0.33732 0.33818 0.34002 0.34523 Eigenvalues --- 0.34712 0.34921 0.34963 0.35304 0.35314 Eigenvalues --- 0.35628 0.36038 0.38222 0.38732 0.39258 Eigenvalues --- 0.39983 0.41289 0.42328 0.43403 0.44032 Eigenvalues --- 0.45148 0.46452 0.48004 0.48597 0.49473 Eigenvalues --- 0.49522 0.59237 0.91363 1.04478 2.06350 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D8 D12 1 -0.57768 0.51299 0.20511 -0.18605 -0.18001 D16 D49 D15 D11 D7 1 -0.17993 0.17656 0.17623 0.17615 0.17011 RFO step: Lambda0=2.904271501D-05 Lambda=-1.27322253D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02741392 RMS(Int)= 0.00152539 Iteration 2 RMS(Cart)= 0.00154104 RMS(Int)= 0.00009249 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00009245 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85404 -0.00119 0.00000 -0.00343 -0.00343 2.85062 R2 2.85415 -0.00121 0.00000 -0.00152 -0.00152 2.85263 R3 2.06608 -0.00001 0.00000 0.00026 0.00026 2.06634 R4 2.05769 0.00057 0.00000 0.00149 0.00149 2.05918 R5 2.64566 -0.00071 0.00000 -0.00196 -0.00196 2.64370 R6 2.65152 -0.00093 0.00000 -0.00235 -0.00235 2.64918 R7 2.61931 0.00026 0.00000 0.00129 0.00129 2.62060 R8 2.04739 0.00000 0.00000 -0.00006 -0.00006 2.04732 R9 2.63011 -0.00074 0.00000 -0.00261 -0.00261 2.62749 R10 2.04108 -0.00002 0.00000 0.00001 0.00001 2.04109 R11 2.63510 -0.00075 0.00000 -0.00238 -0.00238 2.63273 R12 2.75249 -0.00060 0.00000 -0.00192 -0.00192 2.75057 R13 2.61498 0.00028 0.00000 0.00151 0.00151 2.61650 R14 2.04140 0.00000 0.00000 0.00021 0.00021 2.04161 R15 2.04795 -0.00011 0.00000 -0.00011 -0.00011 2.04784 R16 2.34076 -0.01079 0.00000 -0.01425 -0.01425 2.32651 R17 2.34938 -0.01462 0.00000 -0.02616 -0.02616 2.32322 R18 2.77857 0.00059 0.00000 0.00067 0.00067 2.77924 R19 2.01529 0.00111 0.00000 0.00724 0.00733 2.02262 R20 3.90338 -0.00037 0.00000 0.01257 0.01257 3.91595 R21 3.93483 0.00126 0.00000 -0.00672 -0.00671 3.92812 R22 2.63390 0.00043 0.00000 0.00074 0.00074 2.63464 R23 2.65092 0.00023 0.00000 0.00033 0.00033 2.65125 R24 2.63535 -0.00009 0.00000 -0.00010 -0.00010 2.63525 R25 2.04594 0.00006 0.00000 0.00006 0.00006 2.04600 R26 2.63475 -0.00007 0.00000 -0.00030 -0.00030 2.63445 R27 2.04255 0.00008 0.00000 0.00011 0.00011 2.04266 R28 2.64418 0.00016 0.00000 0.00012 0.00012 2.64430 R29 2.58113 0.00044 0.00000 0.00271 0.00271 2.58384 R30 2.61398 0.00001 0.00000 -0.00003 -0.00003 2.61395 R31 2.04753 -0.00001 0.00000 0.00004 0.00004 2.04757 R32 2.04837 0.00008 0.00000 0.00016 0.00016 2.04853 R33 2.69651 -0.00003 0.00000 -0.00018 -0.00018 2.69633 R34 2.05491 0.00001 0.00000 0.00012 0.00012 2.05504 R35 2.06547 0.00005 0.00000 0.00001 0.00001 2.06547 R36 2.06551 -0.00007 0.00000 0.00005 0.00005 2.06556 R37 4.14229 0.00102 0.00000 0.02197 0.02192 4.16421 R38 1.82273 0.00016 0.00000 0.00027 0.00027 1.82300 R39 1.82751 -0.00135 0.00000 -0.00207 -0.00207 1.82544 A1 2.00761 -0.00215 0.00000 -0.00916 -0.00914 1.99846 A2 1.88579 0.00076 0.00000 0.00542 0.00542 1.89121 A3 1.90259 0.00070 0.00000 0.00359 0.00360 1.90619 A4 1.88014 0.00037 0.00000 0.00138 0.00139 1.88153 A5 1.89889 0.00104 0.00000 0.00552 0.00553 1.90443 A6 1.88531 -0.00069 0.00000 -0.00696 -0.00696 1.87835 A7 2.10116 0.00024 0.00000 0.00101 0.00102 2.10217 A8 2.11153 -0.00050 0.00000 -0.00180 -0.00180 2.10973 A9 2.07015 0.00027 0.00000 0.00082 0.00082 2.07097 A10 2.11704 -0.00029 0.00000 -0.00107 -0.00108 2.11596 A11 2.08793 0.00012 0.00000 0.00062 0.00061 2.08855 A12 2.07821 0.00017 0.00000 0.00047 0.00046 2.07867 A13 2.07116 0.00009 0.00000 0.00061 0.00060 2.07176 A14 2.11592 -0.00012 0.00000 -0.00109 -0.00109 2.11484 A15 2.09609 0.00003 0.00000 0.00049 0.00049 2.09658 A16 2.12030 0.00009 0.00000 0.00023 0.00022 2.12052 A17 2.07983 -0.00001 0.00000 0.00081 0.00081 2.08064 A18 2.08305 -0.00007 0.00000 -0.00103 -0.00103 2.08202 A19 2.07700 -0.00012 0.00000 -0.00022 -0.00023 2.07678 A20 2.09179 0.00009 0.00000 0.00079 0.00079 2.09259 A21 2.11439 0.00003 0.00000 -0.00057 -0.00057 2.11381 A22 2.11067 -0.00003 0.00000 -0.00030 -0.00031 2.11037 A23 2.06546 -0.00002 0.00000 -0.00152 -0.00151 2.06395 A24 2.10699 0.00005 0.00000 0.00181 0.00182 2.10880 A25 2.06713 0.00120 0.00000 0.00024 0.00024 2.06737 A26 2.06339 0.00146 0.00000 0.00409 0.00409 2.06748 A27 2.15266 -0.00266 0.00000 -0.00432 -0.00432 2.14834 A28 2.12726 -0.00022 0.00000 -0.00162 -0.00167 2.12559 A29 2.11223 -0.00096 0.00000 -0.01354 -0.01384 2.09840 A30 1.61321 -0.00038 0.00000 -0.00472 -0.00478 1.60843 A31 1.65483 0.00010 0.00000 -0.00513 -0.00507 1.64977 A32 2.04319 0.00119 0.00000 0.01573 0.01592 2.05911 A33 1.66473 -0.00035 0.00000 -0.01154 -0.01151 1.65322 A34 1.60340 0.00047 0.00000 0.00951 0.00945 1.61285 A35 1.46103 0.00046 0.00000 -0.00071 -0.00068 1.46035 A36 2.14371 0.00022 0.00000 -0.00050 -0.00051 2.14321 A37 2.08805 -0.00019 0.00000 0.00057 0.00056 2.08861 A38 2.05141 -0.00003 0.00000 -0.00004 -0.00005 2.05137 A39 2.12487 -0.00001 0.00000 -0.00026 -0.00026 2.12461 A40 2.09659 0.00006 0.00000 0.00040 0.00040 2.09699 A41 2.06172 -0.00005 0.00000 -0.00014 -0.00014 2.06158 A42 2.08965 0.00003 0.00000 0.00043 0.00043 2.09008 A43 2.08026 0.00002 0.00000 -0.00023 -0.00023 2.08003 A44 2.11327 -0.00006 0.00000 -0.00020 -0.00020 2.11308 A45 2.08251 0.00004 0.00000 -0.00024 -0.00024 2.08227 A46 2.17678 -0.00043 0.00000 -0.00108 -0.00108 2.17570 A47 2.02390 0.00039 0.00000 0.00132 0.00132 2.02521 A48 2.09696 0.00008 0.00000 0.00032 0.00032 2.09728 A49 2.07607 -0.00004 0.00000 -0.00011 -0.00011 2.07596 A50 2.11014 -0.00004 0.00000 -0.00020 -0.00020 2.10994 A51 2.12095 -0.00011 0.00000 -0.00018 -0.00018 2.12076 A52 2.08189 0.00005 0.00000 0.00018 0.00018 2.08207 A53 2.08035 0.00006 0.00000 -0.00000 -0.00000 2.08034 A54 2.06522 -0.00057 0.00000 -0.00143 -0.00143 2.06379 A55 1.84742 0.00010 0.00000 0.00049 0.00049 1.84791 A56 1.94080 -0.00004 0.00000 0.00005 0.00005 1.94085 A57 1.94074 -0.00000 0.00000 0.00014 0.00014 1.94088 A58 1.91035 0.00002 0.00000 -0.00023 -0.00023 1.91012 A59 1.91081 -0.00005 0.00000 -0.00020 -0.00020 1.91061 A60 1.91252 -0.00003 0.00000 -0.00024 -0.00024 1.91228 A61 1.77220 -0.00002 0.00000 -0.00315 -0.00315 1.76905 A62 1.74524 0.00202 0.00000 0.04582 0.04522 1.79046 A63 1.67281 0.00113 0.00000 -0.03825 -0.03741 1.63539 A64 3.26804 -0.00028 0.00000 -0.00985 -0.00985 3.25819 A65 2.91316 0.00009 0.00000 0.00907 0.00907 2.92223 D1 2.30242 0.00024 0.00000 -0.00491 -0.00491 2.29751 D2 -0.86774 0.00025 0.00000 -0.00363 -0.00362 -0.87137 D3 -1.88001 -0.00013 0.00000 -0.00514 -0.00515 -1.88516 D4 1.23302 -0.00012 0.00000 -0.00386 -0.00386 1.22915 D5 0.16473 -0.00015 0.00000 -0.00846 -0.00846 0.15628 D6 -3.00543 -0.00014 0.00000 -0.00718 -0.00717 -3.01260 D7 -3.04950 -0.00057 0.00000 -0.01087 -0.01082 -3.06032 D8 0.05731 -0.00021 0.00000 0.00939 0.00933 0.06663 D9 1.52550 0.00011 0.00000 0.00600 0.00602 1.53151 D10 -1.38766 0.00002 0.00000 -0.00307 -0.00306 -1.39072 D11 1.12982 -0.00043 0.00000 -0.01289 -0.01284 1.11698 D12 -2.04656 -0.00007 0.00000 0.00738 0.00730 -2.03925 D13 -0.57836 0.00025 0.00000 0.00398 0.00399 -0.57437 D14 2.79167 0.00016 0.00000 -0.00509 -0.00508 2.78659 D15 -0.90983 -0.00036 0.00000 -0.00835 -0.00830 -0.91814 D16 2.19698 -0.00000 0.00000 0.01192 0.01185 2.20882 D17 -2.61802 0.00032 0.00000 0.00852 0.00854 -2.60948 D18 0.75201 0.00023 0.00000 -0.00055 -0.00054 0.75147 D19 3.11017 0.00016 0.00000 0.00926 0.00926 3.11943 D20 -0.02856 0.00004 0.00000 0.00290 0.00291 -0.02565 D21 -0.00353 0.00016 0.00000 0.00805 0.00804 0.00452 D22 3.14093 0.00004 0.00000 0.00169 0.00169 -3.14056 D23 -3.11136 -0.00017 0.00000 -0.00824 -0.00825 -3.11961 D24 0.01808 -0.00010 0.00000 -0.00879 -0.00879 0.00929 D25 0.00217 -0.00016 0.00000 -0.00698 -0.00698 -0.00482 D26 3.13160 -0.00009 0.00000 -0.00752 -0.00752 3.12408 D27 0.00695 -0.00019 0.00000 -0.00815 -0.00815 -0.00120 D28 -3.13927 -0.00009 0.00000 -0.00662 -0.00662 3.13729 D29 -3.13749 -0.00007 0.00000 -0.00183 -0.00183 -3.13932 D30 -0.00053 0.00003 0.00000 -0.00031 -0.00031 -0.00084 D31 -0.00918 0.00021 0.00000 0.00722 0.00722 -0.00195 D32 3.13048 0.00024 0.00000 0.00950 0.00950 3.13999 D33 3.13699 0.00012 0.00000 0.00572 0.00572 -3.14047 D34 -0.00653 0.00015 0.00000 0.00800 0.00800 0.00147 D35 0.00789 -0.00021 0.00000 -0.00624 -0.00624 0.00165 D36 -3.13172 -0.00012 0.00000 -0.00414 -0.00414 -3.13586 D37 -3.13176 -0.00025 0.00000 -0.00853 -0.00853 -3.14029 D38 0.01181 -0.00016 0.00000 -0.00643 -0.00643 0.00539 D39 -0.01910 -0.00011 0.00000 -0.00031 -0.00031 -0.01941 D40 3.12101 0.00016 0.00000 0.00100 0.00100 3.12200 D41 3.12060 -0.00008 0.00000 0.00192 0.00192 3.12252 D42 -0.02248 0.00019 0.00000 0.00323 0.00323 -0.01925 D43 -0.00430 0.00018 0.00000 0.00610 0.00610 0.00180 D44 -3.13345 0.00011 0.00000 0.00668 0.00668 -3.12677 D45 3.13529 0.00009 0.00000 0.00398 0.00398 3.13926 D46 0.00614 0.00002 0.00000 0.00455 0.00456 0.01069 D47 -0.02410 0.00017 0.00000 -0.00117 -0.00112 -0.02522 D48 3.11169 0.00033 0.00000 0.00302 0.00308 3.11478 D49 -3.13222 -0.00014 0.00000 -0.02014 -0.02027 3.13069 D50 0.00358 0.00003 0.00000 -0.01594 -0.01608 -0.01250 D51 1.65566 -0.00054 0.00000 -0.01439 -0.01434 1.64133 D52 -1.49172 -0.00038 0.00000 -0.01019 -0.01014 -1.50186 D53 -1.71438 -0.00022 0.00000 -0.00092 -0.00089 -1.71527 D54 1.42142 -0.00006 0.00000 0.00328 0.00331 1.42473 D55 2.74980 0.00026 0.00000 0.07191 0.07203 2.82182 D56 0.61449 0.00057 0.00000 0.07547 0.07552 0.69001 D57 -1.42243 -0.00067 0.00000 0.05879 0.05862 -1.36381 D58 0.64202 0.00033 0.00000 0.15265 0.15301 0.79504 D59 2.77506 0.00017 0.00000 0.15169 0.15198 2.92704 D60 3.13984 0.00008 0.00000 0.00192 0.00192 -3.14143 D61 -0.00181 0.00003 0.00000 0.00092 0.00092 -0.00089 D62 0.00393 -0.00008 0.00000 -0.00220 -0.00220 0.00173 D63 -3.13772 -0.00013 0.00000 -0.00319 -0.00319 -3.14092 D64 3.14083 -0.00001 0.00000 -0.00089 -0.00089 3.13994 D65 -0.00379 -0.00006 0.00000 -0.00211 -0.00211 -0.00590 D66 -0.00626 0.00014 0.00000 0.00309 0.00309 -0.00317 D67 3.13231 0.00009 0.00000 0.00187 0.00187 3.13418 D68 -0.00052 -0.00001 0.00000 0.00046 0.00046 -0.00005 D69 -3.14096 -0.00005 0.00000 -0.00054 -0.00054 -3.14150 D70 3.14113 0.00004 0.00000 0.00144 0.00144 -3.14061 D71 0.00069 0.00000 0.00000 0.00044 0.00044 0.00113 D72 -0.00076 0.00005 0.00000 0.00048 0.00048 -0.00028 D73 -3.14149 -0.00003 0.00000 0.00136 0.00136 -3.14013 D74 3.13966 0.00009 0.00000 0.00150 0.00150 3.14117 D75 -0.00106 0.00001 0.00000 0.00238 0.00237 0.00131 D76 -0.00152 0.00001 0.00000 0.00039 0.00039 -0.00113 D77 -3.13716 -0.00006 0.00000 -0.00153 -0.00153 -3.13869 D78 3.13928 0.00008 0.00000 -0.00041 -0.00041 3.13887 D79 0.00365 0.00001 0.00000 -0.00233 -0.00233 0.00131 D80 0.02510 0.00004 0.00000 -0.01802 -0.01802 0.00708 D81 -3.11565 -0.00004 0.00000 -0.01718 -0.01718 -3.13282 D82 0.00515 -0.00011 0.00000 -0.00223 -0.00223 0.00292 D83 -3.13342 -0.00005 0.00000 -0.00101 -0.00101 -3.13443 D84 3.14067 -0.00003 0.00000 -0.00027 -0.00027 3.14040 D85 0.00210 0.00002 0.00000 0.00095 0.00095 0.00305 D86 3.10605 0.00016 0.00000 0.01401 0.01401 3.12006 D87 -1.10401 0.00022 0.00000 0.01405 0.01405 -1.08995 D88 1.03239 0.00016 0.00000 0.01388 0.01388 1.04627 D89 -1.74785 -0.00213 0.00000 -0.16591 -0.16559 -1.91345 Item Value Threshold Converged? Maximum Force 0.014621 0.000450 NO RMS Force 0.001402 0.000300 NO Maximum Displacement 0.203208 0.001800 NO RMS Displacement 0.027188 0.001200 NO Predicted change in Energy=-6.839637D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085542 -0.004842 -0.023367 2 6 0 0.096378 -0.019983 1.485000 3 6 0 1.188490 0.495410 2.191276 4 6 0 1.204435 0.513529 3.577830 5 6 0 0.106558 0.007784 4.264944 6 6 0 -0.998329 -0.509159 3.591934 7 6 0 -0.996669 -0.518680 2.207377 8 1 0 -1.846065 -0.901149 1.653677 9 1 0 -1.839856 -0.890699 4.151816 10 7 0 0.112439 0.019502 5.720422 11 8 0 1.105163 0.461048 6.299410 12 8 0 -0.874166 -0.411789 6.313723 13 1 0 2.049843 0.908088 4.122092 14 1 0 2.041499 0.885924 1.649406 15 6 0 -0.296818 -1.319113 -0.659942 16 6 0 -0.261470 -1.513325 -2.117346 17 6 0 0.095187 -0.499828 -3.005826 18 6 0 0.121019 -0.708521 -4.384395 19 6 0 -0.216270 -1.958528 -4.901313 20 6 0 -0.576443 -2.987808 -4.024437 21 6 0 -0.595027 -2.763534 -2.659624 22 1 0 -0.869979 -3.573992 -1.994276 23 1 0 -0.834865 -3.957781 -4.432357 24 8 0 -0.223287 -2.273631 -6.231799 25 6 0 0.147002 -1.261923 -7.167321 26 1 0 0.093826 -1.729446 -8.147731 27 1 0 -0.544538 -0.416349 -7.129505 28 1 0 1.165866 -0.909905 -6.986334 29 1 0 0.403919 0.106578 -5.035544 30 1 0 0.361060 0.481330 -2.633178 31 1 0 -0.591752 -2.147687 -0.049965 32 1 0 -0.633675 0.749061 -0.355053 33 1 0 1.068414 0.294768 -0.386105 34 8 0 -2.314593 -0.851108 -0.599080 35 1 0 -2.673544 -1.473707 -1.242628 36 8 0 1.581703 -2.173929 -0.412288 37 1 0 1.799770 -1.942311 0.499809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508481 0.000000 3 C 2.524161 1.398987 0.000000 4 C 3.806474 2.427419 1.386763 0.000000 5 C 4.288381 2.780102 2.389237 1.390410 0.000000 6 C 3.807822 2.424221 2.784452 2.428633 1.393179 7 C 2.532079 1.401885 2.409057 2.790780 2.393294 8 H 2.710526 2.139625 3.383477 3.874175 3.384909 9 H 4.682313 3.408675 3.864699 3.401327 2.146764 10 N 5.743903 4.235637 3.720114 2.455040 1.455537 11 O 6.421385 4.942427 4.109123 2.723896 2.311214 12 O 6.422254 4.940854 4.698098 3.558357 2.309838 13 H 4.677259 3.410513 2.154131 1.080099 2.146465 14 H 2.723491 2.152020 1.083397 2.134988 3.369891 15 C 1.509548 2.538329 3.691622 4.855002 5.116431 16 C 2.603975 3.915995 4.970073 6.220292 6.571366 17 C 3.023272 4.516389 5.403303 6.752914 7.288478 18 C 4.417578 5.909694 6.769667 8.127990 8.678961 19 C 5.263302 6.681370 7.635443 8.945688 9.380345 20 C 5.034369 6.294010 7.340496 8.557181 8.840470 21 C 3.876005 5.018269 6.110064 7.272072 7.491467 22 H 4.187641 5.066576 6.190006 7.215219 7.277402 23 H 5.992668 7.168583 8.233917 9.397577 9.604948 24 O 6.617206 8.045502 8.978246 10.297353 10.746873 25 C 7.253972 8.741146 9.578949 10.942059 11.502629 26 H 8.305397 9.783239 10.632184 11.989711 12.533660 27 H 7.145876 8.647402 9.524266 10.889012 11.420914 28 H 7.104165 8.584828 9.284609 10.659700 11.338234 29 H 5.023515 6.529019 7.279675 8.660060 9.305765 30 H 2.668967 4.157013 4.894915 6.268088 6.919039 31 H 2.247492 2.712335 3.895944 4.844507 4.873616 32 H 1.093461 2.123723 3.141403 4.347607 4.737279 33 H 1.089671 2.131890 2.587966 3.972296 4.758128 34 O 2.609264 3.293469 4.676622 5.629597 5.500763 35 H 3.355103 4.150390 5.530319 6.498049 6.344851 36 O 2.663588 3.231931 3.749471 4.825536 5.367721 37 H 2.639333 2.750907 3.029390 3.982434 4.565751 6 7 8 9 10 6 C 0.000000 7 C 1.384590 0.000000 8 H 2.151546 1.083670 0.000000 9 H 1.080375 2.151792 2.498168 0.000000 10 N 2.458404 3.723070 4.606708 2.664667 0.000000 11 O 3.563202 4.703435 5.669935 3.887482 1.231134 12 O 2.726359 4.109563 4.785403 2.415730 1.229393 13 H 3.403088 3.870793 4.954242 4.285590 2.664165 14 H 3.867845 3.393333 4.278646 4.948067 4.587497 15 C 4.384813 3.058104 2.815617 5.071245 6.532107 16 C 5.843559 4.498118 4.135979 6.494718 7.994997 17 C 6.687772 5.326349 5.063644 7.424892 8.741706 18 C 8.056954 6.688551 6.353333 8.760429 10.131013 19 C 8.651447 7.294906 6.836826 9.259344 10.809344 20 C 8.020648 6.716300 6.181187 8.534940 10.221583 21 C 6.657840 5.374792 4.861908 7.173063 8.858385 22 H 6.373022 5.196621 4.626489 6.776073 8.567083 23 H 8.735500 7.479282 6.885153 9.170879 10.945094 24 O 10.010983 8.654344 8.166876 10.599305 12.174842 25 C 10.846197 9.473402 9.050552 11.498186 12.951339 26 H 11.853338 10.482528 10.025810 12.478841 13.978013 27 H 10.731439 9.348382 8.892317 11.365345 12.874091 28 H 10.804818 9.452721 9.149951 11.536600 12.784177 29 H 8.762351 7.403546 7.129069 9.509820 10.760267 30 H 6.448334 5.125858 5.015952 7.263789 8.370050 31 H 4.014163 2.813043 2.455515 4.559906 6.204028 32 H 4.158701 2.881836 2.868464 4.945256 6.164442 33 H 4.554395 3.413563 3.753015 5.518704 6.187029 34 O 4.406141 3.118274 2.301508 4.774720 6.825288 35 H 5.206696 3.953039 3.066126 5.489532 7.646924 36 O 5.045970 4.031190 4.199735 5.846776 6.676827 37 H 4.409594 3.572476 3.963275 5.262121 5.826714 11 12 13 14 15 11 O 0.000000 12 O 2.163283 0.000000 13 H 2.415156 3.885247 0.000000 14 H 4.762330 5.651638 2.472799 0.000000 15 C 7.318955 7.056101 5.773655 3.957651 0.000000 16 C 8.752578 8.524770 7.080678 5.024787 1.470712 17 C 9.409079 9.370240 7.523970 5.232555 2.515565 18 C 10.792596 10.748403 8.870970 6.529721 3.797230 19 C 11.535022 11.340294 9.735225 7.490017 4.290055 20 C 11.013820 10.658427 9.404325 7.352001 3.765974 21 C 9.672274 9.280602 8.152780 6.231979 2.484756 22 H 9.432283 8.889454 8.125538 6.453215 2.682060 23 H 11.766928 11.316087 10.255575 8.289921 4.634995 24 O 12.894746 12.699615 11.067680 8.787801 5.653504 25 C 13.610274 13.546367 11.652493 9.270223 6.522747 26 H 14.647217 14.553586 12.701620 10.325575 7.509192 27 H 13.558285 13.447269 11.622538 9.244067 6.536940 28 H 13.356429 13.464820 11.290866 8.863845 6.506161 29 H 11.362156 11.432763 9.338832 6.926587 4.655053 30 H 8.963550 9.075818 6.976230 4.618235 2.751010 31 H 7.071038 6.602243 5.807051 4.361727 1.070324 32 H 6.883922 6.773328 5.222201 3.345616 2.117492 33 H 6.687684 7.011457 4.654375 2.332309 2.131538 34 O 7.810611 7.074933 6.665774 5.200819 2.072234 35 H 8.654724 7.839889 7.534159 6.013597 2.451989 36 O 7.226139 7.373985 5.502599 3.718158 2.078673 37 H 6.316169 6.579819 4.616086 3.062503 2.475698 16 17 18 19 20 16 C 0.000000 17 C 1.394193 0.000000 18 C 2.435881 1.394515 0.000000 19 C 2.819702 2.411987 1.394090 0.000000 20 C 2.431112 2.771046 2.410637 1.399304 0.000000 21 C 1.402979 2.391780 2.776803 2.411775 1.383242 22 H 2.152157 3.377168 3.860786 3.389384 2.133385 23 H 3.415176 3.854533 3.387286 2.144666 1.083526 24 O 4.184286 3.695227 2.445613 1.367309 2.346745 25 C 5.072701 4.231018 2.837535 2.398336 3.657837 26 H 6.044707 5.286884 3.899452 3.269230 4.362830 27 H 5.138601 4.173840 2.839711 2.729636 4.031732 28 H 5.109643 4.142338 2.811112 2.712420 4.015738 29 H 3.403337 2.140747 1.080932 2.160396 3.399804 30 H 2.152271 1.082694 2.130757 3.380925 3.853496 31 H 2.187594 3.453178 4.622394 4.869533 4.062323 32 H 2.891817 3.019530 4.350828 5.307895 5.237542 33 H 2.834605 2.905425 4.229713 5.207194 5.168977 34 O 2.637988 3.423867 4.503459 4.913100 4.395421 35 H 2.566087 3.423913 4.273849 4.433872 3.798525 36 O 2.596325 3.426191 4.478688 4.840501 4.285745 37 H 3.358905 4.156422 5.309981 5.765137 5.216153 21 22 23 24 25 21 C 0.000000 22 H 1.084034 0.000000 23 H 2.150890 2.468353 0.000000 24 O 3.624725 4.479482 2.539366 0.000000 25 C 4.808822 5.756762 3.963804 1.426839 0.000000 26 H 5.627004 6.495866 4.430795 2.016802 1.087479 27 H 5.048926 6.037152 4.461013 2.087720 1.093002 28 H 5.025645 6.013541 4.451435 2.087779 1.093049 29 H 3.857516 4.941530 4.291553 2.736752 2.546227 30 H 3.382890 4.285941 4.936901 4.569612 4.862428 31 H 2.681343 2.427366 4.747727 6.194087 7.210208 32 H 4.201294 4.629437 6.230509 6.621272 7.145664 33 H 4.158021 4.616372 6.170802 6.514393 7.018346 34 O 3.295471 3.383428 5.151216 6.174517 7.026380 35 H 2.826971 2.868627 4.441366 5.615645 6.565236 36 O 3.183756 3.236295 5.018254 6.093820 6.965672 37 H 4.048639 4.001300 5.943878 7.036838 7.872703 26 27 28 29 30 26 H 0.000000 27 H 1.780033 0.000000 28 H 1.780382 1.785938 0.000000 29 H 3.626686 2.357476 2.327957 0.000000 30 H 5.947205 4.673638 4.640390 2.431798 0.000000 31 H 8.137491 7.288323 7.261856 5.561391 3.806910 32 H 8.209634 6.874542 7.068551 4.836981 2.500206 33 H 8.080229 6.969989 6.709975 4.700453 2.363153 34 O 7.972082 6.780012 7.274206 5.290528 3.615531 35 H 7.443399 6.348700 6.931746 5.133643 3.868413 36 O 7.889767 7.261610 6.707366 5.287947 3.670520 37 H 8.816774 8.125932 7.583538 6.065186 4.214206 31 32 33 34 35 31 H 0.000000 32 H 2.913071 0.000000 33 H 2.972327 1.761946 0.000000 34 O 2.225046 2.333576 3.578146 0.000000 35 H 2.492098 3.144766 4.226510 0.964691 0.000000 36 O 2.203604 3.668112 2.521630 4.118965 4.391685 37 H 2.462480 3.727724 2.514806 4.396165 4.823506 36 37 36 O 0.000000 37 H 0.965982 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.220859 -0.541782 -0.673084 2 6 0 1.702314 -0.377212 -0.441302 3 6 0 2.520897 -1.497784 -0.264091 4 6 0 3.888567 -1.366728 -0.075905 5 6 0 4.442235 -0.091340 -0.067034 6 6 0 3.655722 1.044844 -0.244319 7 6 0 2.292062 0.894549 -0.431228 8 1 0 1.654345 1.757003 -0.585595 9 1 0 4.113860 2.023252 -0.238116 10 7 0 5.876275 0.059165 0.131626 11 8 0 6.553600 -0.953811 0.307126 12 8 0 6.354157 1.191770 0.116088 13 1 0 4.519026 -2.232379 0.064743 14 1 0 2.082410 -2.488462 -0.270012 15 6 0 -0.649625 0.337446 0.191757 16 6 0 -2.116674 0.235873 0.170647 17 6 0 -2.800488 -0.649061 -0.661860 18 6 0 -4.192833 -0.726790 -0.663835 19 6 0 -4.932880 0.096116 0.183893 20 6 0 -4.263383 0.990226 1.026741 21 6 0 -2.881593 1.052793 1.016750 22 1 0 -2.378869 1.746453 1.681005 23 1 0 -4.844235 1.625128 1.685178 24 8 0 -6.297759 0.102261 0.265134 25 6 0 -7.027760 -0.799002 -0.565945 26 1 0 -8.076644 -0.642365 -0.325284 27 1 0 -6.861275 -0.583554 -1.624490 28 1 0 -6.757047 -1.837119 -0.356702 29 1 0 -4.680530 -1.428018 -1.326288 30 1 0 -2.252129 -1.299631 -1.331403 31 1 0 -0.205176 1.050969 0.854285 32 1 0 0.006787 -0.300119 -1.717799 33 1 0 -0.053660 -1.584032 -0.512659 34 8 0 -0.566808 1.895127 -1.172399 35 1 0 -1.320885 2.429731 -0.896362 36 8 0 -0.501635 -0.883128 1.867818 37 1 0 0.443145 -1.081674 1.900859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1802201 0.0973069 0.0950935 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.2236985012 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.06D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.00D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001685 -0.000274 -0.000144 Ang= -0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23941875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 128. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1870 946. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 128. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2409 1771. Error on total polarization charges = 0.02555 SCF Done: E(RB3LYP) = -1012.37330656 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147586 -0.000140530 -0.000164815 2 6 -0.000157121 0.000125984 -0.000199582 3 6 0.000253557 -0.000132848 0.000176606 4 6 0.000128800 0.000047710 -0.000198620 5 6 -0.000097892 -0.000118575 -0.001713106 6 6 -0.000105088 -0.000052051 -0.000129038 7 6 -0.000068897 0.000206637 0.000127268 8 1 0.000001124 -0.000085227 0.000024549 9 1 0.000022735 -0.000029339 -0.000010164 10 7 0.001222487 0.000597727 0.000706915 11 8 0.000670434 0.000325133 0.000274085 12 8 -0.001864480 -0.000869469 0.000978299 13 1 -0.000003321 0.000020622 -0.000007620 14 1 -0.000021032 -0.000047993 -0.000024846 15 6 -0.000215435 -0.000975233 0.000892115 16 6 0.000083813 -0.000248807 0.000141064 17 6 0.000129023 -0.000068602 -0.000000293 18 6 -0.000070660 0.000147855 -0.000035569 19 6 -0.000048250 -0.000080740 -0.000349283 20 6 -0.000013015 -0.000067995 -0.000121863 21 6 0.000142532 -0.000162993 -0.000015591 22 1 -0.000018242 0.000027299 0.000010010 23 1 -0.000005067 0.000009065 0.000003417 24 8 0.000049541 -0.000015165 0.000553909 25 6 0.000067190 0.000062164 0.000018977 26 1 -0.000019180 0.000015957 0.000025054 27 1 0.000009255 0.000069413 0.000102471 28 1 -0.000039422 -0.000073198 -0.000096439 29 1 -0.000039937 0.000016213 -0.000004952 30 1 -0.000036997 0.000011734 0.000006947 31 1 -0.000054992 0.001252358 -0.000469549 32 1 -0.000152291 0.000029011 0.000075961 33 1 -0.000162494 -0.000011941 0.000064783 34 8 0.000033805 0.000307170 -0.000141449 35 1 -0.000142654 -0.000022358 -0.000066678 36 8 0.000622900 0.000456159 -0.000767561 37 1 0.000046858 -0.000525150 0.000334587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001864480 RMS 0.000398316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002273409 RMS 0.000275759 Search for a saddle point. Step number 27 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03586 -0.00034 0.00107 0.00401 0.00553 Eigenvalues --- 0.00622 0.00923 0.01301 0.01358 0.01449 Eigenvalues --- 0.01591 0.01711 0.01770 0.01833 0.01899 Eigenvalues --- 0.02093 0.02185 0.02260 0.02404 0.02483 Eigenvalues --- 0.02596 0.02603 0.02717 0.02736 0.02859 Eigenvalues --- 0.03146 0.03189 0.03305 0.03693 0.04071 Eigenvalues --- 0.04175 0.04495 0.04903 0.05935 0.07304 Eigenvalues --- 0.07816 0.08505 0.08795 0.08851 0.09045 Eigenvalues --- 0.10160 0.10776 0.10832 0.11087 0.11558 Eigenvalues --- 0.11808 0.11839 0.12098 0.12330 0.12710 Eigenvalues --- 0.13648 0.14737 0.15889 0.17692 0.18214 Eigenvalues --- 0.18561 0.18744 0.19017 0.19169 0.19571 Eigenvalues --- 0.19628 0.20180 0.21659 0.22215 0.23589 Eigenvalues --- 0.23982 0.27112 0.27460 0.29338 0.29707 Eigenvalues --- 0.31349 0.32479 0.32655 0.33183 0.33196 Eigenvalues --- 0.33259 0.33551 0.33801 0.34002 0.34523 Eigenvalues --- 0.34712 0.34921 0.34963 0.35303 0.35314 Eigenvalues --- 0.35627 0.36043 0.38225 0.38732 0.39258 Eigenvalues --- 0.39983 0.41289 0.42338 0.43403 0.44032 Eigenvalues --- 0.45149 0.46454 0.48004 0.48611 0.49473 Eigenvalues --- 0.49523 0.59353 0.91363 1.04478 2.06366 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D8 D49 1 -0.57822 0.51216 0.20767 -0.18495 0.17917 D12 D16 D15 D11 D7 1 -0.17886 -0.17855 0.17551 0.17521 0.16912 RFO step: Lambda0=1.036182343D-08 Lambda=-8.58943610D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.989 Iteration 1 RMS(Cart)= 0.03356800 RMS(Int)= 0.04335526 Iteration 2 RMS(Cart)= 0.02667559 RMS(Int)= 0.01740857 Iteration 3 RMS(Cart)= 0.01776402 RMS(Int)= 0.00249244 Iteration 4 RMS(Cart)= 0.00127835 RMS(Int)= 0.00211645 Iteration 5 RMS(Cart)= 0.00000230 RMS(Int)= 0.00211645 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00211645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85062 -0.00000 0.00000 0.00017 0.00017 2.85078 R2 2.85263 -0.00023 0.00000 -0.00347 -0.00347 2.84917 R3 2.06634 0.00010 0.00000 0.00143 0.00143 2.06778 R4 2.05918 -0.00017 0.00000 -0.00405 -0.00405 2.05514 R5 2.64370 0.00014 0.00000 0.00264 0.00264 2.64634 R6 2.64918 0.00009 0.00000 0.00095 0.00095 2.65013 R7 2.62060 -0.00006 0.00000 -0.00260 -0.00260 2.61800 R8 2.04732 -0.00002 0.00000 -0.00011 -0.00011 2.04721 R9 2.62749 0.00022 0.00000 0.00440 0.00440 2.63189 R10 2.04109 0.00000 0.00000 0.00016 0.00016 2.04125 R11 2.63273 0.00011 0.00000 0.00141 0.00142 2.63414 R12 2.75057 0.00196 0.00000 -0.00398 -0.00398 2.74658 R13 2.61650 -0.00004 0.00000 -0.00046 -0.00046 2.61604 R14 2.04161 -0.00001 0.00000 -0.00033 -0.00033 2.04128 R15 2.04784 0.00002 0.00000 0.00012 0.00012 2.04796 R16 2.32651 0.00079 0.00000 0.00473 0.00473 2.33124 R17 2.32322 0.00227 0.00000 0.02960 0.02960 2.35282 R18 2.77924 -0.00018 0.00000 -0.00178 -0.00178 2.77747 R19 2.02262 -0.00132 0.00000 -0.00737 -0.00389 2.01873 R20 3.91595 0.00016 0.00000 -0.01124 -0.01124 3.90471 R21 3.92812 0.00034 0.00000 0.02767 0.02669 3.95481 R22 2.63464 -0.00005 0.00000 -0.00084 -0.00084 2.63380 R23 2.65125 0.00010 0.00000 0.00107 0.00107 2.65232 R24 2.63525 -0.00009 0.00000 0.00050 0.00050 2.63575 R25 2.04600 0.00000 0.00000 0.00008 0.00008 2.04608 R26 2.63445 0.00003 0.00000 -0.00017 -0.00017 2.63427 R27 2.04266 0.00000 0.00000 -0.00012 -0.00012 2.04254 R28 2.64430 -0.00005 0.00000 0.00088 0.00088 2.64518 R29 2.58384 -0.00060 0.00000 -0.00573 -0.00573 2.57811 R30 2.61395 -0.00002 0.00000 -0.00098 -0.00098 2.61297 R31 2.04757 -0.00001 0.00000 -0.00011 -0.00011 2.04746 R32 2.04853 -0.00001 0.00000 -0.00010 -0.00010 2.04842 R33 2.69633 0.00002 0.00000 0.00060 0.00060 2.69693 R34 2.05504 -0.00003 0.00000 -0.00030 -0.00030 2.05474 R35 2.06547 0.00005 0.00000 -0.00014 -0.00014 2.06533 R36 2.06556 -0.00008 0.00000 -0.00006 -0.00006 2.06550 R37 4.16421 0.00027 0.00000 0.08391 0.08317 4.24738 R38 1.82300 0.00011 0.00000 0.00045 0.00045 1.82345 R39 1.82544 0.00020 0.00000 0.00233 0.00233 1.82777 A1 1.99846 0.00002 0.00000 0.00213 0.00211 2.00057 A2 1.89121 -0.00006 0.00000 -0.00428 -0.00430 1.88691 A3 1.90619 -0.00000 0.00000 -0.00737 -0.00739 1.89880 A4 1.88153 0.00006 0.00000 0.00747 0.00748 1.88901 A5 1.90443 -0.00004 0.00000 -0.00650 -0.00652 1.89791 A6 1.87835 0.00002 0.00000 0.00941 0.00942 1.88777 A7 2.10217 -0.00006 0.00000 -0.00317 -0.00317 2.09900 A8 2.10973 0.00010 0.00000 0.00517 0.00518 2.11491 A9 2.07097 -0.00005 0.00000 -0.00198 -0.00199 2.06898 A10 2.11596 0.00002 0.00000 0.00136 0.00135 2.11731 A11 2.08855 -0.00005 0.00000 -0.00230 -0.00229 2.08625 A12 2.07867 0.00003 0.00000 0.00094 0.00095 2.07962 A13 2.07176 0.00003 0.00000 0.00053 0.00051 2.07228 A14 2.11484 -0.00002 0.00000 0.00020 0.00021 2.11504 A15 2.09658 -0.00000 0.00000 -0.00074 -0.00073 2.09585 A16 2.12052 -0.00007 0.00000 -0.00185 -0.00186 2.11866 A17 2.08064 0.00002 0.00000 -0.00103 -0.00102 2.07962 A18 2.08202 0.00005 0.00000 0.00288 0.00288 2.08490 A19 2.07678 0.00002 0.00000 0.00044 0.00043 2.07721 A20 2.09259 -0.00000 0.00000 -0.00058 -0.00058 2.09201 A21 2.11381 -0.00001 0.00000 0.00015 0.00015 2.11397 A22 2.11037 0.00005 0.00000 0.00152 0.00152 2.11188 A23 2.06395 0.00001 0.00000 0.00217 0.00217 2.06612 A24 2.10880 -0.00006 0.00000 -0.00369 -0.00369 2.10511 A25 2.06737 -0.00006 0.00000 0.00272 0.00272 2.07009 A26 2.06748 -0.00013 0.00000 -0.00484 -0.00484 2.06264 A27 2.14834 0.00019 0.00000 0.00212 0.00212 2.15046 A28 2.12559 0.00027 0.00000 0.00974 0.00963 2.13522 A29 2.09840 -0.00023 0.00000 -0.00810 -0.00667 2.09172 A30 1.60843 -0.00032 0.00000 -0.00016 -0.00015 1.60827 A31 1.64977 0.00037 0.00000 -0.01841 -0.01827 1.63150 A32 2.05911 -0.00004 0.00000 -0.00166 -0.00299 2.05612 A33 1.65322 0.00010 0.00000 0.00281 0.00278 1.65600 A34 1.61285 -0.00057 0.00000 -0.01630 -0.01597 1.59688 A35 1.46035 0.00014 0.00000 -0.00196 -0.00176 1.45860 A36 2.14321 -0.00008 0.00000 -0.00373 -0.00373 2.13947 A37 2.08861 -0.00001 0.00000 0.00306 0.00306 2.09167 A38 2.05137 0.00008 0.00000 0.00067 0.00067 2.05204 A39 2.12461 -0.00002 0.00000 0.00028 0.00028 2.12489 A40 2.09699 0.00000 0.00000 -0.00134 -0.00135 2.09564 A41 2.06158 0.00002 0.00000 0.00105 0.00105 2.06263 A42 2.09008 -0.00008 0.00000 -0.00126 -0.00126 2.08882 A43 2.08003 0.00004 0.00000 0.00090 0.00090 2.08093 A44 2.11308 0.00004 0.00000 0.00036 0.00036 2.11344 A45 2.08227 0.00016 0.00000 0.00129 0.00129 2.08356 A46 2.17570 -0.00009 0.00000 0.00039 0.00039 2.17609 A47 2.02521 -0.00006 0.00000 -0.00168 -0.00168 2.02353 A48 2.09728 -0.00010 0.00000 -0.00049 -0.00049 2.09679 A49 2.07596 0.00005 0.00000 -0.00008 -0.00008 2.07588 A50 2.10994 0.00004 0.00000 0.00058 0.00058 2.11051 A51 2.12076 -0.00005 0.00000 -0.00051 -0.00052 2.12024 A52 2.08207 0.00000 0.00000 -0.00043 -0.00043 2.08164 A53 2.08034 0.00005 0.00000 0.00096 0.00096 2.08130 A54 2.06379 -0.00022 0.00000 -0.00088 -0.00088 2.06291 A55 1.84791 -0.00000 0.00000 -0.00009 -0.00009 1.84782 A56 1.94085 -0.00005 0.00000 -0.00056 -0.00056 1.94029 A57 1.94088 0.00004 0.00000 -0.00053 -0.00053 1.94035 A58 1.91012 0.00006 0.00000 0.00112 0.00112 1.91123 A59 1.91061 -0.00004 0.00000 -0.00001 -0.00001 1.91060 A60 1.91228 0.00000 0.00000 0.00011 0.00011 1.91238 A61 1.76905 0.00020 0.00000 0.00462 0.00462 1.77368 A62 1.79046 0.00019 0.00000 -0.01101 -0.03135 1.75911 A63 1.63539 0.00009 0.00000 -0.26382 -0.24574 1.38965 A64 3.25819 0.00005 0.00000 -0.01857 -0.01842 3.23977 A65 2.92223 0.00046 0.00000 0.02523 0.02505 2.94728 D1 2.29751 -0.00013 0.00000 0.02371 0.02372 2.32123 D2 -0.87137 -0.00009 0.00000 0.02445 0.02446 -0.84691 D3 -1.88516 -0.00008 0.00000 0.03156 0.03155 -1.85361 D4 1.22915 -0.00004 0.00000 0.03229 0.03229 1.26144 D5 0.15628 -0.00009 0.00000 0.03634 0.03634 0.19262 D6 -3.01260 -0.00005 0.00000 0.03708 0.03708 -2.97552 D7 -3.06032 0.00009 0.00000 0.00831 0.00831 -3.05202 D8 0.06663 0.00016 0.00000 0.00615 0.00596 0.07259 D9 1.53151 0.00014 0.00000 0.00399 0.00400 1.53551 D10 -1.39072 -0.00032 0.00000 -0.02124 -0.02105 -1.41177 D11 1.11698 0.00011 0.00000 0.00701 0.00700 1.12398 D12 -2.03925 0.00018 0.00000 0.00485 0.00465 -2.03460 D13 -0.57437 0.00016 0.00000 0.00269 0.00269 -0.57168 D14 2.78659 -0.00030 0.00000 -0.02254 -0.02236 2.76423 D15 -0.91814 0.00006 0.00000 -0.00478 -0.00478 -0.92292 D16 2.20882 0.00014 0.00000 -0.00694 -0.00713 2.20169 D17 -2.60948 0.00012 0.00000 -0.00910 -0.00909 -2.61857 D18 0.75147 -0.00034 0.00000 -0.03433 -0.03414 0.71734 D19 3.11943 -0.00000 0.00000 -0.00905 -0.00905 3.11037 D20 -0.02565 0.00002 0.00000 -0.00552 -0.00552 -0.03118 D21 0.00452 -0.00005 0.00000 -0.00988 -0.00988 -0.00536 D22 -3.14056 -0.00003 0.00000 -0.00635 -0.00635 3.13627 D23 -3.11961 -0.00003 0.00000 0.00195 0.00195 -3.11766 D24 0.00929 0.00002 0.00000 0.00203 0.00203 0.01132 D25 -0.00482 0.00001 0.00000 0.00265 0.00265 -0.00217 D26 3.12408 0.00006 0.00000 0.00274 0.00273 3.12681 D27 -0.00120 0.00004 0.00000 0.01208 0.01208 0.01088 D28 3.13729 0.00003 0.00000 0.00968 0.00969 -3.13621 D29 -3.13932 0.00003 0.00000 0.00857 0.00857 -3.13076 D30 -0.00084 0.00002 0.00000 0.00618 0.00618 0.00534 D31 -0.00195 -0.00001 0.00000 -0.00718 -0.00717 -0.00913 D32 3.13999 -0.00000 0.00000 -0.00769 -0.00769 3.13230 D33 -3.14047 0.00000 0.00000 -0.00481 -0.00481 3.13790 D34 0.00147 0.00001 0.00000 -0.00533 -0.00533 -0.00386 D35 0.00165 -0.00003 0.00000 0.00020 0.00019 0.00185 D36 -3.13586 -0.00003 0.00000 -0.00108 -0.00109 -3.13694 D37 -3.14029 -0.00004 0.00000 0.00071 0.00071 -3.13957 D38 0.00539 -0.00003 0.00000 -0.00056 -0.00057 0.00482 D39 -0.01941 0.00003 0.00000 0.00326 0.00326 -0.01615 D40 3.12200 0.00004 0.00000 0.00308 0.00308 3.12509 D41 3.12252 0.00003 0.00000 0.00276 0.00275 3.12527 D42 -0.01925 0.00005 0.00000 0.00258 0.00258 -0.01667 D43 0.00180 0.00003 0.00000 0.00208 0.00208 0.00388 D44 -3.12677 -0.00003 0.00000 0.00195 0.00194 -3.12482 D45 3.13926 0.00003 0.00000 0.00337 0.00337 -3.14055 D46 0.01069 -0.00003 0.00000 0.00324 0.00324 0.01393 D47 -0.02522 0.00007 0.00000 -0.00780 -0.00782 -0.03305 D48 3.11478 0.00007 0.00000 -0.00169 -0.00171 3.11306 D49 3.13069 0.00000 0.00000 -0.00564 -0.00549 3.12520 D50 -0.01250 -0.00000 0.00000 0.00047 0.00062 -0.01188 D51 1.64133 -0.00020 0.00000 -0.00483 -0.00483 1.63649 D52 -1.50186 -0.00021 0.00000 0.00128 0.00128 -1.50058 D53 -1.71527 -0.00003 0.00000 0.02309 0.02297 -1.69230 D54 1.42473 -0.00004 0.00000 0.02920 0.02908 1.45381 D55 2.82182 0.00014 0.00000 -0.04548 -0.04600 2.77583 D56 0.69001 -0.00010 0.00000 -0.05555 -0.05596 0.63405 D57 -1.36381 -0.00006 0.00000 -0.05358 -0.05266 -1.41647 D58 0.79504 0.00018 0.00000 0.56280 0.56075 1.35579 D59 2.92704 0.00042 0.00000 0.56883 0.56723 -2.78891 D60 -3.14143 0.00006 0.00000 0.01139 0.01138 -3.13004 D61 -0.00089 -0.00002 0.00000 0.00480 0.00480 0.00391 D62 0.00173 0.00006 0.00000 0.00540 0.00540 0.00713 D63 -3.14092 -0.00001 0.00000 -0.00119 -0.00118 3.14109 D64 3.13994 -0.00003 0.00000 -0.01216 -0.01217 3.12777 D65 -0.00590 0.00000 0.00000 -0.00724 -0.00725 -0.01315 D66 -0.00317 -0.00004 0.00000 -0.00637 -0.00637 -0.00953 D67 3.13418 -0.00000 0.00000 -0.00145 -0.00144 3.13273 D68 -0.00005 -0.00005 0.00000 -0.00093 -0.00093 -0.00099 D69 -3.14150 -0.00006 0.00000 -0.00101 -0.00102 3.14067 D70 -3.14061 0.00002 0.00000 0.00553 0.00553 -3.13508 D71 0.00113 0.00001 0.00000 0.00545 0.00545 0.00658 D72 -0.00028 0.00001 0.00000 -0.00276 -0.00276 -0.00304 D73 -3.14013 -0.00002 0.00000 -0.00154 -0.00154 3.14152 D74 3.14117 0.00003 0.00000 -0.00268 -0.00268 3.13849 D75 0.00131 -0.00001 0.00000 -0.00145 -0.00145 -0.00014 D76 -0.00113 0.00001 0.00000 0.00181 0.00181 0.00068 D77 -3.13869 -0.00001 0.00000 0.00117 0.00117 -3.13752 D78 3.13887 0.00004 0.00000 0.00069 0.00069 3.13956 D79 0.00131 0.00002 0.00000 0.00005 0.00005 0.00136 D80 0.00708 0.00011 0.00000 -0.03155 -0.03155 -0.02447 D81 -3.13282 0.00007 0.00000 -0.03037 -0.03037 3.11999 D82 0.00292 0.00001 0.00000 0.00286 0.00286 0.00578 D83 -3.13443 -0.00003 0.00000 -0.00206 -0.00206 -3.13649 D84 3.14040 0.00003 0.00000 0.00351 0.00351 -3.13927 D85 0.00305 -0.00001 0.00000 -0.00140 -0.00141 0.00164 D86 3.12006 0.00012 0.00000 0.05039 0.05039 -3.11274 D87 -1.08995 0.00016 0.00000 0.05138 0.05138 -1.03858 D88 1.04627 0.00015 0.00000 0.05075 0.05075 1.09702 D89 -1.91345 -0.00045 0.00000 -0.48667 -0.49656 -2.41000 Item Value Threshold Converged? Maximum Force 0.002273 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.768324 0.001800 NO RMS Displacement 0.068456 0.001200 NO Predicted change in Energy=-8.399855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089750 0.007127 -0.021150 2 6 0 0.096693 -0.010452 1.487301 3 6 0 1.176249 0.533152 2.194496 4 6 0 1.188593 0.561595 3.579536 5 6 0 0.105143 0.023812 4.269925 6 6 0 -0.984125 -0.526593 3.596437 7 6 0 -0.981832 -0.537799 2.212135 8 1 0 -1.822085 -0.945163 1.662129 9 1 0 -1.813402 -0.933116 4.156675 10 7 0 0.113881 0.038293 5.723255 11 8 0 1.093513 0.513353 6.303339 12 8 0 -0.871844 -0.430928 6.321879 13 1 0 2.020216 0.985879 4.122843 14 1 0 2.020096 0.940413 1.650731 15 6 0 -0.287557 -1.303949 -0.662960 16 6 0 -0.241845 -1.509147 -2.117620 17 6 0 0.115470 -0.497664 -3.007431 18 6 0 0.139945 -0.707856 -4.386065 19 6 0 -0.198770 -1.958725 -4.899706 20 6 0 -0.555630 -2.988205 -4.020970 21 6 0 -0.571591 -2.762290 -2.656922 22 1 0 -0.845548 -3.571112 -1.989266 23 1 0 -0.813891 -3.958667 -4.427672 24 8 0 -0.209448 -2.276121 -6.226503 25 6 0 0.120553 -1.254583 -7.166892 26 1 0 0.021355 -1.710979 -8.148791 27 1 0 -0.565874 -0.407870 -7.086998 28 1 0 1.147733 -0.907515 -7.028569 29 1 0 0.422501 0.105795 -5.039065 30 1 0 0.377011 0.484898 -2.635288 31 1 0 -0.586570 -2.128093 -0.052580 32 1 0 -0.625683 0.767299 -0.349194 33 1 0 1.077263 0.296877 -0.372701 34 8 0 -2.299955 -0.837663 -0.614303 35 1 0 -2.652540 -1.427061 -1.292077 36 8 0 1.628507 -2.113755 -0.433374 37 1 0 1.614487 -2.348891 0.504718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508570 0.000000 3 C 2.523147 1.400383 0.000000 4 C 3.805237 2.428359 1.385387 0.000000 5 C 4.291136 2.782848 2.390419 1.392736 0.000000 6 C 3.811168 2.425494 2.784908 2.430050 1.393929 7 C 2.536296 1.402389 2.409266 2.790913 2.394038 8 H 2.719448 2.141485 3.385091 3.874397 3.384335 9 H 4.686178 3.409593 3.864984 3.402826 2.146940 10 N 5.744541 4.236270 3.718287 2.454462 1.453429 11 O 6.423626 4.945932 4.109723 2.725889 2.313287 12 O 6.430441 4.948536 4.707380 3.570847 2.317716 13 H 4.675183 3.411554 2.153083 1.080184 2.148188 14 H 2.718905 2.151821 1.083337 2.134288 3.371554 15 C 1.507714 2.538584 3.699017 4.863954 5.123526 16 C 2.608492 3.918693 4.977582 6.228299 6.578077 17 C 3.028753 4.521100 5.408130 6.757348 7.296023 18 C 4.423370 5.914784 6.776268 8.134000 8.686928 19 C 5.267649 6.684080 7.643810 8.954011 9.386424 20 C 5.038560 6.295521 7.350603 8.568026 8.845779 21 C 3.879991 5.019342 6.119733 7.282847 7.496769 22 H 4.189517 5.064843 6.199718 7.226932 7.280437 23 H 5.996793 7.169691 8.245617 9.410531 9.610045 24 O 6.618848 8.045480 8.984731 10.303667 10.750054 25 C 7.256341 8.743197 9.588852 10.951024 11.508055 26 H 8.307534 9.785282 10.646760 12.003362 12.539579 27 H 7.108324 8.609039 9.490345 10.853247 11.384917 28 H 7.145615 8.627251 9.334949 10.709428 11.384654 29 H 5.029903 6.535527 7.285271 8.664579 9.314759 30 H 2.672920 4.161693 4.895704 6.268060 6.925928 31 H 2.239992 2.706009 3.903730 4.855707 4.877829 32 H 1.094220 2.121188 3.126043 4.332301 4.735308 33 H 1.087531 2.124988 2.579946 3.962656 4.751164 34 O 2.603112 3.293165 4.674664 5.631711 5.512016 35 H 3.345491 4.158125 5.536989 6.514727 6.375399 36 O 2.652516 3.234089 3.757173 4.842981 5.386172 37 H 2.855203 2.955920 3.369506 4.255210 4.699428 6 7 8 9 10 6 C 0.000000 7 C 1.384349 0.000000 8 H 2.149168 1.083733 0.000000 9 H 1.080198 2.151515 2.494590 0.000000 10 N 2.459283 3.722960 4.605204 2.666876 0.000000 11 O 3.567266 4.706370 5.671756 3.892377 1.233636 12 O 2.729431 4.112604 4.783374 2.413883 1.245059 13 H 3.404518 3.871006 4.954525 4.287227 2.663335 14 H 3.868232 3.392913 4.279940 4.948290 4.586167 15 C 4.385425 3.055352 2.808833 5.068984 6.538082 16 C 5.845241 4.498653 4.135425 6.493719 8.000028 17 C 6.694850 5.333812 5.075348 7.431996 8.747121 18 C 8.063295 6.695039 6.362902 8.766111 10.136852 19 C 8.651718 7.294553 6.835213 9.256184 10.813562 20 C 8.016733 6.711016 6.170537 8.525212 10.225353 21 C 6.653797 5.368833 4.849730 7.163314 8.862308 22 H 6.363047 5.183756 4.602381 6.757836 8.569206 23 H 8.728942 7.471117 6.869013 9.156636 10.948871 24 O 10.007553 8.650373 8.161039 10.591823 12.176115 25 C 10.844332 9.470754 9.045507 11.492027 12.954824 26 H 11.847537 10.475282 10.011937 12.465789 13.982210 27 H 10.692278 9.309339 8.855167 11.324857 12.836033 28 H 10.843462 9.490119 9.184197 11.570594 12.828579 29 H 8.772137 7.413924 7.144835 9.520516 10.766956 30 H 6.458343 5.137108 5.034768 7.275949 8.374601 31 H 4.004769 2.795389 2.421992 4.544327 6.208392 32 H 4.167810 2.896642 2.899884 4.960337 6.160605 33 H 4.547689 3.408509 3.753587 5.512174 6.177026 34 O 4.422499 3.133069 2.328531 4.796673 6.838022 35 H 5.243283 3.982657 3.106318 5.535073 7.682138 36 O 5.058093 4.036858 4.202776 5.857404 6.695482 37 H 4.430832 3.596692 3.888454 5.204961 5.931576 11 12 13 14 15 11 O 0.000000 12 O 2.180514 0.000000 13 H 2.415909 3.899630 0.000000 14 H 4.763159 5.662465 2.472530 0.000000 15 C 7.330707 7.063394 5.785589 3.964290 0.000000 16 C 8.762776 8.531389 7.091224 5.031620 1.469773 17 C 9.416430 9.381645 7.527932 5.233941 2.511786 18 C 10.801111 10.759204 8.877256 6.534116 3.794680 19 C 11.545101 11.345094 9.746844 7.499106 4.287963 20 C 11.025966 10.658995 9.420722 7.364550 3.766272 21 C 9.684455 9.281393 8.168932 6.243615 2.486627 22 H 9.445110 8.884625 8.144731 6.466479 2.685231 23 H 11.780991 11.313759 10.275797 8.305387 4.636551 24 O 12.902551 12.700606 11.077952 8.795896 5.648383 25 C 13.620549 13.550284 11.665612 9.283144 6.516910 26 H 14.661556 14.554608 12.722480 10.346762 7.503250 27 H 13.524176 13.412387 11.588397 9.211571 6.492202 28 H 13.407519 13.510747 11.344610 8.916620 6.537445 29 H 11.369541 11.447027 9.341723 6.928367 4.652080 30 H 8.967342 9.090061 6.973051 4.612720 2.744395 31 H 7.085028 6.602687 5.824630 4.371694 1.068263 32 H 6.875778 6.782298 5.200738 3.321117 2.121991 33 H 6.679568 7.010429 4.644761 2.323220 2.123588 34 O 7.822700 7.093345 6.665563 5.191799 2.066285 35 H 8.688410 7.882606 7.548396 6.008210 2.450324 36 O 7.250601 7.397101 5.524516 3.718169 2.092797 37 H 6.487515 6.610581 4.937219 3.506763 2.464376 16 17 18 19 20 16 C 0.000000 17 C 1.393748 0.000000 18 C 2.435913 1.394780 0.000000 19 C 2.818506 2.411255 1.393997 0.000000 20 C 2.430804 2.771359 2.411869 1.399769 0.000000 21 C 1.403547 2.392371 2.777934 2.411388 1.382722 22 H 2.152355 3.377321 3.861875 3.389510 2.133461 23 H 3.415219 3.854781 3.388112 2.144984 1.083468 24 O 4.179978 3.692006 2.443101 1.364275 2.343349 25 C 5.068657 4.227774 2.834129 2.395395 3.655064 26 H 6.040284 5.283425 3.895950 3.265944 4.359257 27 H 5.100248 4.137048 2.807706 2.706320 4.007339 28 H 5.139096 4.171702 2.835194 2.729500 4.034398 29 H 3.403561 2.141487 1.080867 2.160472 3.400895 30 H 2.151088 1.082739 2.131686 3.380889 3.853878 31 H 2.183191 3.447071 4.617791 4.865563 4.060648 32 H 2.908070 3.035731 4.365615 5.321712 5.252680 33 H 2.836637 2.915157 4.242068 5.216299 5.173777 34 O 2.635654 3.417154 4.494013 4.902697 4.390088 35 H 2.549453 3.386458 4.229420 4.395297 3.779028 36 O 2.588523 3.395114 4.451532 4.828156 4.290217 37 H 3.320813 4.243735 5.365355 5.713837 5.059643 21 22 23 24 25 21 C 0.000000 22 H 1.083979 0.000000 23 H 2.150717 2.469216 0.000000 24 O 3.620693 4.476137 2.536159 0.000000 25 C 4.805422 5.753910 3.960881 1.427155 0.000000 26 H 5.622941 6.492409 4.426789 2.016890 1.087319 27 H 5.016862 6.005930 4.443161 2.087547 1.092927 28 H 5.050502 6.038419 4.463424 2.087662 1.093018 29 H 3.858592 4.942557 4.292122 2.735488 2.543512 30 H 3.382979 4.285232 4.937222 4.567712 4.860762 31 H 2.680490 2.429017 4.748064 6.187201 7.202533 32 H 4.217408 4.643273 6.245331 6.631623 7.150236 33 H 4.158712 4.612138 6.174861 6.522495 7.034441 34 O 3.296016 3.387855 5.146925 6.159235 6.997793 35 H 2.824178 2.889333 4.429629 5.571190 6.498711 36 O 3.194557 3.265829 5.032239 6.079867 6.953587 37 H 3.865980 3.710196 5.728602 6.974337 7.891955 26 27 28 29 30 26 H 0.000000 27 H 1.780543 0.000000 28 H 1.780219 1.785919 0.000000 29 H 3.623808 2.331260 2.347528 0.000000 30 H 5.945342 4.637219 4.672660 2.433913 0.000000 31 H 8.129710 7.241729 7.291231 5.556393 3.798236 32 H 8.209399 6.839781 7.110841 4.850893 2.512244 33 H 8.100247 6.948263 6.764326 4.715949 2.375922 34 O 7.932192 6.714726 7.282461 5.280189 3.605509 35 H 7.365110 6.242919 6.900677 5.083841 3.825962 36 O 7.891314 7.210830 6.721812 5.252927 3.628728 37 H 8.822031 8.133616 7.684130 6.178984 4.406966 31 32 33 34 35 31 H 0.000000 32 H 2.910808 0.000000 33 H 2.958259 1.766882 0.000000 34 O 2.217302 2.334390 3.570875 0.000000 35 H 2.509189 3.132474 4.210539 0.964927 0.000000 36 O 2.247616 3.659088 2.473600 4.134484 4.419987 37 H 2.281225 3.931688 2.838761 4.342681 4.720780 36 37 36 O 0.000000 37 H 0.967214 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.224316 -0.558158 -0.661542 2 6 0 1.704976 -0.383234 -0.431689 3 6 0 2.528663 -1.501783 -0.254322 4 6 0 3.896313 -1.368171 -0.078322 5 6 0 4.448109 -0.089460 -0.066781 6 6 0 3.656079 1.044665 -0.238498 7 6 0 2.292653 0.890042 -0.421753 8 1 0 1.654779 1.752982 -0.573175 9 1 0 4.110623 2.024531 -0.229557 10 7 0 5.880329 0.061909 0.128892 11 8 0 6.563885 -0.951220 0.296757 12 8 0 6.356925 1.212089 0.118146 13 1 0 4.530370 -2.232706 0.053389 14 1 0 2.090873 -2.492722 -0.254267 15 6 0 -0.651784 0.336893 0.177824 16 6 0 -2.117779 0.231739 0.172054 17 6 0 -2.802107 -0.674226 -0.636312 18 6 0 -4.194833 -0.749894 -0.637833 19 6 0 -4.933018 0.096949 0.187495 20 6 0 -4.262780 1.010073 1.009894 21 6 0 -2.881349 1.069014 1.000231 22 1 0 -2.376943 1.778279 1.646394 23 1 0 -4.843426 1.662232 1.651332 24 8 0 -6.294907 0.110102 0.267064 25 6 0 -7.027973 -0.782961 -0.570686 26 1 0 -8.078006 -0.585811 -0.368632 27 1 0 -6.818076 -0.595360 -1.626734 28 1 0 -6.800370 -1.824947 -0.331624 29 1 0 -4.683714 -1.467283 -1.281745 30 1 0 -2.253198 -1.339096 -1.291271 31 1 0 -0.207167 1.068777 0.816453 32 1 0 0.016715 -0.349692 -1.715468 33 1 0 -0.041256 -1.593740 -0.462130 34 8 0 -0.578737 1.853292 -1.223866 35 1 0 -1.360700 2.369332 -0.992953 36 8 0 -0.515257 -0.896180 1.863258 37 1 0 0.365009 -0.661715 2.188312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1799165 0.0971927 0.0949926 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1562.1840461582 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.12D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.89D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999969 0.007880 0.000098 -0.000107 Ang= 0.90 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23975787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2656 2638. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 2317 2270. Error on total polarization charges = 0.02532 SCF Done: E(RB3LYP) = -1012.37289270 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000424288 0.000228239 0.000600925 2 6 0.000321485 -0.000590291 0.000487037 3 6 -0.000609332 0.000196524 -0.000641524 4 6 -0.000476977 -0.000680788 0.000653287 5 6 0.000403724 0.000372948 -0.001659146 6 6 0.000458775 -0.000022650 0.000568530 7 6 0.000049582 0.000432489 -0.000788406 8 1 0.000129141 0.000112785 0.000045947 9 1 -0.000037186 -0.000010848 0.000015093 10 7 -0.008018764 -0.003492668 0.007964854 11 8 -0.004584727 -0.002216624 -0.001269094 12 8 0.012315501 0.005778476 -0.005817803 13 1 0.000073367 -0.000213685 -0.000027114 14 1 -0.000072161 0.000038814 0.000064198 15 6 -0.000504394 0.000307114 -0.000358134 16 6 -0.000093316 0.000617687 -0.000486145 17 6 -0.000315158 0.000091404 0.000231991 18 6 0.000030351 -0.000405444 -0.000138640 19 6 0.000238911 0.000380959 0.001171239 20 6 0.000079426 0.000122380 0.000555914 21 6 -0.000491208 0.000296896 -0.000141665 22 1 0.000064859 -0.000052537 -0.000011854 23 1 0.000003219 -0.000015629 -0.000010936 24 8 -0.000215967 0.000017996 -0.001803263 25 6 0.000097395 -0.000194426 0.000047376 26 1 0.000044214 0.000004171 -0.000068525 27 1 -0.000034348 -0.000033107 -0.000087106 28 1 -0.000001776 0.000060255 0.000040591 29 1 0.000003990 0.000015660 0.000010214 30 1 0.000067059 0.000006030 -0.000025683 31 1 0.000242282 -0.001317817 0.000595136 32 1 0.000120442 -0.000353560 -0.000288731 33 1 0.000292245 0.000802641 -0.000441864 34 8 0.000301341 -0.000232764 -0.000142645 35 1 0.000020339 0.000013309 0.000181671 36 8 -0.001017018 -0.000676685 0.001708671 37 1 0.000690395 0.000612748 -0.000734399 ------------------------------------------------------------------- Cartesian Forces: Max 0.012315501 RMS 0.001923057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014724995 RMS 0.001179379 Search for a saddle point. Step number 28 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03591 -0.00141 0.00125 0.00396 0.00556 Eigenvalues --- 0.00617 0.00924 0.01302 0.01359 0.01451 Eigenvalues --- 0.01591 0.01712 0.01785 0.01861 0.01900 Eigenvalues --- 0.02093 0.02187 0.02262 0.02404 0.02481 Eigenvalues --- 0.02591 0.02604 0.02715 0.02732 0.02857 Eigenvalues --- 0.03146 0.03188 0.03354 0.03696 0.04059 Eigenvalues --- 0.04175 0.04488 0.04909 0.05996 0.07306 Eigenvalues --- 0.07817 0.08503 0.08794 0.08851 0.09045 Eigenvalues --- 0.10164 0.10776 0.10831 0.11086 0.11557 Eigenvalues --- 0.11808 0.11839 0.12100 0.12330 0.12710 Eigenvalues --- 0.13648 0.14737 0.15888 0.17692 0.18214 Eigenvalues --- 0.18564 0.18748 0.19017 0.19170 0.19571 Eigenvalues --- 0.19628 0.20180 0.21708 0.22215 0.23597 Eigenvalues --- 0.23981 0.27109 0.27457 0.29339 0.29706 Eigenvalues --- 0.31308 0.32142 0.32491 0.32770 0.33195 Eigenvalues --- 0.33201 0.33457 0.33819 0.34002 0.34523 Eigenvalues --- 0.34712 0.34921 0.34962 0.35302 0.35314 Eigenvalues --- 0.35624 0.36066 0.38239 0.38733 0.39259 Eigenvalues --- 0.39985 0.41289 0.42370 0.43404 0.44032 Eigenvalues --- 0.45151 0.46461 0.48004 0.48668 0.49473 Eigenvalues --- 0.49523 0.59785 0.91364 1.04479 2.06407 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D8 D12 1 -0.57803 0.51024 0.20548 -0.18361 -0.17762 D16 D49 D15 D11 D7 1 -0.17726 0.17686 0.17629 0.17593 0.16993 RFO step: Lambda0=1.008644322D-05 Lambda=-1.65444413D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04466456 RMS(Int)= 0.02946770 Iteration 2 RMS(Cart)= 0.02571403 RMS(Int)= 0.00510563 Iteration 3 RMS(Cart)= 0.00523501 RMS(Int)= 0.00012751 Iteration 4 RMS(Cart)= 0.00011029 RMS(Int)= 0.00005509 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85078 -0.00041 0.00000 -0.00287 -0.00287 2.84792 R2 2.84917 0.00032 0.00000 0.00356 0.00356 2.85272 R3 2.06778 -0.00024 0.00000 -0.00071 -0.00071 2.06707 R4 2.05514 0.00062 0.00000 0.00259 0.00259 2.05772 R5 2.64634 -0.00068 0.00000 -0.00439 -0.00439 2.64195 R6 2.65013 -0.00062 0.00000 -0.00231 -0.00231 2.64782 R7 2.61800 0.00023 0.00000 0.00327 0.00326 2.62126 R8 2.04721 -0.00007 0.00000 -0.00045 -0.00045 2.04676 R9 2.63189 -0.00078 0.00000 -0.00600 -0.00600 2.62588 R10 2.04125 -0.00004 0.00000 -0.00023 -0.00023 2.04102 R11 2.63414 -0.00052 0.00000 -0.00257 -0.00257 2.63158 R12 2.74658 0.00088 0.00000 0.00365 0.00365 2.75023 R13 2.61604 0.00018 0.00000 0.00119 0.00120 2.61724 R14 2.04128 0.00004 0.00000 0.00072 0.00072 2.04200 R15 2.04796 -0.00016 0.00000 0.00055 0.00055 2.04851 R16 2.33124 -0.00509 0.00000 -0.00483 -0.00483 2.32641 R17 2.35282 -0.01472 0.00000 -0.05627 -0.05627 2.29655 R18 2.77747 0.00057 0.00000 0.00234 0.00234 2.77981 R19 2.01873 0.00143 0.00000 0.00575 0.00578 2.02451 R20 3.90471 -0.00037 0.00000 0.02904 0.02904 3.93376 R21 3.95481 -0.00001 0.00000 -0.03989 -0.03983 3.91498 R22 2.63380 0.00001 0.00000 -0.00002 -0.00002 2.63378 R23 2.65232 -0.00015 0.00000 -0.00104 -0.00104 2.65128 R24 2.63575 0.00033 0.00000 0.00076 0.00076 2.63651 R25 2.04608 0.00001 0.00000 -0.00003 -0.00003 2.04604 R26 2.63427 -0.00019 0.00000 -0.00118 -0.00118 2.63309 R27 2.04254 0.00001 0.00000 0.00016 0.00016 2.04270 R28 2.64518 0.00030 0.00000 0.00019 0.00019 2.64537 R29 2.57811 0.00186 0.00000 0.00890 0.00890 2.58700 R30 2.61297 -0.00004 0.00000 -0.00011 -0.00011 2.61285 R31 2.04746 0.00002 0.00000 0.00016 0.00016 2.04762 R32 2.04842 0.00002 0.00000 0.00025 0.00025 2.04868 R33 2.69693 -0.00006 0.00000 -0.00096 -0.00096 2.69597 R34 2.05474 0.00006 0.00000 0.00033 0.00033 2.05506 R35 2.06533 -0.00001 0.00000 0.00009 0.00009 2.06542 R36 2.06550 0.00002 0.00000 0.00038 0.00038 2.06588 R37 4.24738 -0.00021 0.00000 0.01203 0.01196 4.25933 R38 1.82345 -0.00014 0.00000 0.00166 0.00166 1.82511 R39 1.82777 -0.00087 0.00000 -0.00195 -0.00195 1.82581 A1 2.00057 -0.00095 0.00000 -0.01134 -0.01133 1.98925 A2 1.88691 0.00047 0.00000 0.00768 0.00763 1.89454 A3 1.89880 0.00036 0.00000 0.00843 0.00845 1.90725 A4 1.88901 -0.00010 0.00000 -0.00476 -0.00475 1.88426 A5 1.89791 0.00055 0.00000 0.00848 0.00852 1.90643 A6 1.88777 -0.00032 0.00000 -0.00881 -0.00882 1.87896 A7 2.09900 0.00042 0.00000 0.00744 0.00745 2.10645 A8 2.11491 -0.00057 0.00000 -0.00924 -0.00924 2.10567 A9 2.06898 0.00015 0.00000 0.00179 0.00178 2.07076 A10 2.11731 -0.00014 0.00000 -0.00179 -0.00181 2.11550 A11 2.08625 0.00010 0.00000 0.00185 0.00185 2.08810 A12 2.07962 0.00004 0.00000 -0.00006 -0.00006 2.07956 A13 2.07228 0.00004 0.00000 0.00014 0.00013 2.07240 A14 2.11504 -0.00003 0.00000 -0.00040 -0.00040 2.11465 A15 2.09585 -0.00001 0.00000 0.00027 0.00028 2.09613 A16 2.11866 0.00010 0.00000 0.00193 0.00192 2.12059 A17 2.07962 0.00007 0.00000 0.00283 0.00283 2.08245 A18 2.08490 -0.00017 0.00000 -0.00476 -0.00476 2.08015 A19 2.07721 -0.00011 0.00000 -0.00138 -0.00138 2.07583 A20 2.09201 0.00006 0.00000 0.00124 0.00124 2.09325 A21 2.11397 0.00005 0.00000 0.00012 0.00012 2.11408 A22 2.11188 -0.00004 0.00000 -0.00061 -0.00061 2.11127 A23 2.06612 -0.00002 0.00000 -0.00718 -0.00718 2.05894 A24 2.10511 0.00007 0.00000 0.00774 0.00774 2.11285 A25 2.07009 0.00085 0.00000 -0.00505 -0.00505 2.06503 A26 2.06264 0.00127 0.00000 0.01056 0.01056 2.07320 A27 2.15046 -0.00212 0.00000 -0.00550 -0.00550 2.14496 A28 2.13522 -0.00071 0.00000 -0.00635 -0.00660 2.12862 A29 2.09172 0.00036 0.00000 -0.01016 -0.01026 2.08146 A30 1.60827 0.00030 0.00000 -0.01785 -0.01802 1.59025 A31 1.63150 -0.00046 0.00000 0.00034 0.00044 1.63194 A32 2.05612 0.00036 0.00000 0.01703 0.01681 2.07294 A33 1.65600 -0.00028 0.00000 -0.01749 -0.01759 1.63842 A34 1.59688 0.00092 0.00000 0.00797 0.00790 1.60478 A35 1.45860 0.00004 0.00000 0.00532 0.00536 1.46396 A36 2.13947 0.00003 0.00000 0.00072 0.00072 2.14019 A37 2.09167 0.00017 0.00000 0.00026 0.00026 2.09193 A38 2.05204 -0.00019 0.00000 -0.00097 -0.00097 2.05107 A39 2.12489 0.00008 0.00000 0.00006 0.00006 2.12495 A40 2.09564 -0.00000 0.00000 0.00091 0.00091 2.09655 A41 2.06263 -0.00008 0.00000 -0.00096 -0.00096 2.06167 A42 2.08882 0.00017 0.00000 0.00082 0.00082 2.08964 A43 2.08093 -0.00010 0.00000 -0.00054 -0.00054 2.08039 A44 2.11344 -0.00007 0.00000 -0.00027 -0.00027 2.11316 A45 2.08356 -0.00040 0.00000 -0.00109 -0.00109 2.08247 A46 2.17609 0.00007 0.00000 -0.00198 -0.00198 2.17411 A47 2.02353 0.00033 0.00000 0.00305 0.00305 2.02658 A48 2.09679 0.00026 0.00000 0.00030 0.00030 2.09709 A49 2.07588 -0.00013 0.00000 -0.00001 -0.00001 2.07586 A50 2.11051 -0.00012 0.00000 -0.00029 -0.00029 2.11022 A51 2.12024 0.00008 0.00000 0.00089 0.00089 2.12113 A52 2.08164 -0.00001 0.00000 0.00024 0.00024 2.08187 A53 2.08130 -0.00008 0.00000 -0.00113 -0.00113 2.08017 A54 2.06291 0.00037 0.00000 -0.00211 -0.00211 2.06080 A55 1.84782 0.00005 0.00000 0.00049 0.00049 1.84831 A56 1.94029 0.00003 0.00000 0.00020 0.00020 1.94049 A57 1.94035 0.00001 0.00000 0.00100 0.00100 1.94135 A58 1.91123 -0.00006 0.00000 -0.00068 -0.00068 1.91055 A59 1.91060 -0.00001 0.00000 -0.00040 -0.00040 1.91020 A60 1.91238 -0.00001 0.00000 -0.00062 -0.00062 1.91176 A61 1.77368 0.00002 0.00000 0.01124 0.01124 1.78492 A62 1.75911 0.00059 0.00000 0.04585 0.04577 1.80488 A63 1.38965 0.00041 0.00000 0.04830 0.04833 1.43798 A64 3.23977 -0.00016 0.00000 -0.01751 -0.01758 3.22219 A65 2.94728 -0.00051 0.00000 0.02400 0.02399 2.97127 D1 2.32123 0.00016 0.00000 -0.05234 -0.05233 2.26891 D2 -0.84691 0.00010 0.00000 -0.05270 -0.05269 -0.89960 D3 -1.85361 -0.00025 0.00000 -0.06025 -0.06027 -1.91388 D4 1.26144 -0.00031 0.00000 -0.06061 -0.06064 1.20080 D5 0.19262 -0.00017 0.00000 -0.06190 -0.06188 0.13074 D6 -2.97552 -0.00023 0.00000 -0.06226 -0.06225 -3.03777 D7 -3.05202 -0.00037 0.00000 0.00880 0.00892 -3.04310 D8 0.07259 -0.00036 0.00000 0.04567 0.04556 0.11815 D9 1.53551 -0.00015 0.00000 0.04182 0.04185 1.57736 D10 -1.41177 0.00036 0.00000 0.01782 0.01786 -1.39391 D11 1.12398 -0.00027 0.00000 0.00987 0.00995 1.13393 D12 -2.03460 -0.00026 0.00000 0.04674 0.04660 -1.98800 D13 -0.57168 -0.00005 0.00000 0.04289 0.04289 -0.52879 D14 2.76423 0.00046 0.00000 0.01889 0.01889 2.78312 D15 -0.92292 -0.00014 0.00000 0.01834 0.01844 -0.90448 D16 2.20169 -0.00013 0.00000 0.05520 0.05508 2.25677 D17 -2.61857 0.00008 0.00000 0.05136 0.05137 -2.56720 D18 0.71734 0.00059 0.00000 0.02736 0.02738 0.74471 D19 3.11037 0.00009 0.00000 0.01095 0.01095 3.12132 D20 -0.03118 -0.00003 0.00000 0.00285 0.00285 -0.02833 D21 -0.00536 0.00016 0.00000 0.01148 0.01148 0.00611 D22 3.13627 0.00004 0.00000 0.00338 0.00338 3.13965 D23 -3.11766 -0.00000 0.00000 -0.00519 -0.00521 -3.12287 D24 0.01132 -0.00001 0.00000 -0.00934 -0.00933 0.00199 D25 -0.00217 -0.00006 0.00000 -0.00547 -0.00548 -0.00765 D26 3.12681 -0.00007 0.00000 -0.00961 -0.00960 3.11721 D27 0.01088 -0.00022 0.00000 -0.01166 -0.01166 -0.00077 D28 -3.13621 -0.00015 0.00000 -0.00994 -0.00994 3.13704 D29 -3.13076 -0.00010 0.00000 -0.00359 -0.00359 -3.13435 D30 0.00534 -0.00002 0.00000 -0.00188 -0.00188 0.00346 D31 -0.00913 0.00017 0.00000 0.00587 0.00587 -0.00325 D32 3.13230 0.00018 0.00000 0.00645 0.00646 3.13875 D33 3.13790 0.00010 0.00000 0.00418 0.00418 -3.14110 D34 -0.00386 0.00011 0.00000 0.00476 0.00476 0.00090 D35 0.00185 -0.00007 0.00000 -0.00010 -0.00009 0.00175 D36 -3.13694 -0.00002 0.00000 0.00486 0.00486 -3.13209 D37 -3.13957 -0.00008 0.00000 -0.00068 -0.00068 -3.14025 D38 0.00482 -0.00003 0.00000 0.00427 0.00428 0.00910 D39 -0.01615 0.00000 0.00000 0.01893 0.01893 0.00277 D40 3.12509 0.00009 0.00000 0.02020 0.02020 -3.13789 D41 3.12527 0.00001 0.00000 0.01950 0.01950 -3.13842 D42 -0.01667 0.00009 0.00000 0.02077 0.02077 0.00410 D43 0.00388 0.00001 0.00000 -0.00007 -0.00008 0.00380 D44 -3.12482 0.00002 0.00000 0.00428 0.00429 -3.12053 D45 -3.14055 -0.00004 0.00000 -0.00508 -0.00509 3.13754 D46 0.01393 -0.00003 0.00000 -0.00073 -0.00072 0.01321 D47 -0.03305 0.00004 0.00000 -0.00981 -0.00975 -0.04280 D48 3.11306 0.00008 0.00000 -0.01284 -0.01278 3.10029 D49 3.12520 0.00003 0.00000 -0.04572 -0.04597 3.07923 D50 -0.01188 0.00007 0.00000 -0.04874 -0.04900 -0.06087 D51 1.63649 0.00011 0.00000 -0.04333 -0.04321 1.59328 D52 -1.50058 0.00016 0.00000 -0.04635 -0.04624 -1.54682 D53 -1.69230 0.00005 0.00000 -0.01478 -0.01470 -1.70700 D54 1.45381 0.00010 0.00000 -0.01780 -0.01773 1.43608 D55 2.77583 -0.00027 0.00000 0.43219 0.43234 -3.07502 D56 0.63405 0.00043 0.00000 0.44258 0.44238 1.07644 D57 -1.41647 0.00005 0.00000 0.42379 0.42384 -0.99264 D58 1.35579 -0.00005 0.00000 -0.02871 -0.02868 1.32711 D59 -2.78891 -0.00071 0.00000 -0.03436 -0.03455 -2.82346 D60 -3.13004 -0.00011 0.00000 -0.00569 -0.00569 -3.13573 D61 0.00391 0.00002 0.00000 -0.00474 -0.00474 -0.00082 D62 0.00713 -0.00015 0.00000 -0.00272 -0.00272 0.00441 D63 3.14109 -0.00002 0.00000 -0.00177 -0.00177 3.13931 D64 3.12777 0.00009 0.00000 0.00482 0.00482 3.13258 D65 -0.01315 -0.00003 0.00000 0.00093 0.00092 -0.01223 D66 -0.00953 0.00013 0.00000 0.00194 0.00194 -0.00759 D67 3.13273 0.00001 0.00000 -0.00195 -0.00195 3.13078 D68 -0.00099 0.00008 0.00000 0.00171 0.00171 0.00072 D69 3.14067 0.00008 0.00000 0.00256 0.00256 -3.13995 D70 -3.13508 -0.00005 0.00000 0.00076 0.00077 -3.13432 D71 0.00658 -0.00005 0.00000 0.00162 0.00162 0.00820 D72 -0.00304 0.00001 0.00000 0.00018 0.00018 -0.00286 D73 3.14152 0.00003 0.00000 0.00498 0.00498 -3.13669 D74 3.13849 0.00001 0.00000 -0.00070 -0.00070 3.13779 D75 -0.00014 0.00003 0.00000 0.00411 0.00410 0.00396 D76 0.00068 -0.00003 0.00000 -0.00093 -0.00093 -0.00025 D77 -3.13752 0.00000 0.00000 -0.00001 -0.00001 -3.13753 D78 3.13956 -0.00005 0.00000 -0.00534 -0.00534 3.13422 D79 0.00136 -0.00001 0.00000 -0.00441 -0.00442 -0.00306 D80 -0.02447 0.00007 0.00000 -0.02647 -0.02647 -0.05094 D81 3.11999 0.00009 0.00000 -0.02180 -0.02180 3.09819 D82 0.00578 -0.00004 0.00000 -0.00014 -0.00015 0.00563 D83 -3.13649 0.00008 0.00000 0.00375 0.00375 -3.13275 D84 -3.13927 -0.00008 0.00000 -0.00109 -0.00109 -3.14036 D85 0.00164 0.00004 0.00000 0.00280 0.00280 0.00444 D86 -3.11274 -0.00012 0.00000 0.00969 0.00969 -3.10304 D87 -1.03858 -0.00015 0.00000 0.00928 0.00928 -1.02930 D88 1.09702 -0.00014 0.00000 0.00934 0.00934 1.10635 D89 -2.41000 0.00027 0.00000 0.00287 0.00269 -2.40731 Item Value Threshold Converged? Maximum Force 0.014725 0.000450 NO RMS Force 0.001179 0.000300 NO Maximum Displacement 0.548518 0.001800 NO RMS Displacement 0.061901 0.001200 NO Predicted change in Energy=-1.190422D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080657 0.027992 -0.033662 2 6 0 0.095189 0.004822 1.473143 3 6 0 1.193781 0.497378 2.183811 4 6 0 1.208594 0.503199 3.570833 5 6 0 0.103829 0.008076 4.252903 6 6 0 -1.008391 -0.485359 3.575598 7 6 0 -1.005754 -0.481402 2.190624 8 1 0 -1.860904 -0.839301 1.628723 9 1 0 -1.857511 -0.856279 4.131533 10 7 0 0.107496 0.004915 5.708253 11 8 0 1.097466 0.447949 6.290697 12 8 0 -0.862113 -0.433909 6.294941 13 1 0 2.059445 0.880067 4.119062 14 1 0 2.054179 0.875481 1.645427 15 6 0 -0.287911 -1.293290 -0.663942 16 6 0 -0.237887 -1.502750 -2.119102 17 6 0 0.102310 -0.488915 -3.012919 18 6 0 0.137356 -0.706029 -4.390658 19 6 0 -0.174642 -1.964926 -4.899890 20 6 0 -0.516130 -2.996111 -4.016896 21 6 0 -0.542024 -2.763543 -2.654179 22 1 0 -0.800583 -3.575613 -1.984113 23 1 0 -0.753939 -3.973670 -4.419285 24 8 0 -0.166505 -2.288586 -6.230038 25 6 0 0.122874 -1.255688 -7.170624 26 1 0 0.038016 -1.714791 -8.152797 27 1 0 -0.594299 -0.434964 -7.088998 28 1 0 1.136818 -0.869945 -7.035548 29 1 0 0.408284 0.109577 -5.046282 30 1 0 0.342710 0.500942 -2.645941 31 1 0 -0.613018 -2.099520 -0.037818 32 1 0 -0.648390 0.773916 -0.363191 33 1 0 1.058682 0.338673 -0.397872 34 8 0 -2.304355 -0.776339 -0.665486 35 1 0 -2.721900 -1.579658 -1.001814 36 8 0 1.609382 -2.086701 -0.413359 37 1 0 1.639954 -2.301405 0.528166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507053 0.000000 3 C 2.525185 1.398058 0.000000 4 C 3.806633 2.426593 1.387113 0.000000 5 C 4.286674 2.779776 2.389258 1.389558 0.000000 6 C 3.804775 2.424559 2.784314 2.427405 1.392571 7 C 2.527295 1.401168 2.407491 2.788863 2.392438 8 H 2.699144 2.136130 3.380227 3.872456 3.385933 9 H 4.678385 3.409043 3.864764 3.400525 2.146788 10 N 5.742024 4.235128 3.720783 2.455457 1.455358 11 O 6.419329 4.940622 4.108313 2.722694 2.309417 12 O 6.415090 4.935448 4.689923 3.547782 2.301806 13 H 4.678328 3.409581 2.154303 1.080061 2.145395 14 H 2.726237 2.150667 1.083099 2.135602 3.369746 15 C 1.509596 2.529622 3.675813 4.837377 5.101213 16 C 2.606473 3.909979 4.956335 6.204152 6.557577 17 C 3.023844 4.513156 5.400934 6.749366 7.282799 18 C 4.418757 5.906881 6.766673 8.123738 8.673074 19 C 5.264701 6.675947 7.623277 8.930741 9.367172 20 C 5.036617 6.286481 7.319634 8.531910 8.820378 21 C 3.879112 5.010456 6.087099 7.244795 7.470394 22 H 4.191278 5.057128 6.159410 7.178505 7.249907 23 H 5.995293 7.160316 8.208823 9.366744 9.581071 24 O 6.619872 8.041592 8.966875 10.283096 10.734980 25 C 7.251610 8.735236 9.577345 10.938527 11.493234 26 H 8.304183 9.778500 10.633671 11.988880 12.524935 27 H 7.102652 8.601108 9.489546 10.851847 11.372000 28 H 7.137799 8.616730 9.320376 10.695139 11.369570 29 H 5.023978 6.527779 7.282970 8.663147 9.304721 30 H 2.667650 4.156230 4.904166 6.276786 6.920551 31 H 2.237746 2.685668 3.865752 4.807783 4.833851 32 H 1.093847 2.125214 3.155517 4.358695 4.739269 33 H 1.088900 2.130838 2.590082 3.974942 4.759280 34 O 2.595079 3.307833 4.688050 5.650171 5.532198 35 H 3.372859 4.070869 5.458465 6.379355 6.173952 36 O 2.636873 3.197834 3.687206 4.768858 5.331865 37 H 2.858871 2.932228 3.282288 4.160492 4.644033 6 7 8 9 10 6 C 0.000000 7 C 1.384982 0.000000 8 H 2.154617 1.084023 0.000000 9 H 1.080579 2.152475 2.502870 0.000000 10 N 2.456377 3.721497 4.607587 2.662509 0.000000 11 O 3.560542 4.700832 5.669477 3.885214 1.231081 12 O 2.723760 4.107104 4.789103 2.418583 1.215282 13 H 3.401671 3.868840 4.952490 4.284578 2.664869 14 H 3.867400 3.391396 4.274182 4.947832 4.588465 15 C 4.375562 3.053360 2.817219 5.064702 6.515101 16 C 5.835955 4.495166 4.137698 6.489342 7.978711 17 C 6.681484 5.320218 5.051912 7.417483 8.735143 18 C 8.051252 6.683594 6.343796 8.753846 10.123948 19 C 8.643967 7.291570 6.836176 9.253527 10.793173 20 C 8.012002 6.715416 6.191386 8.530832 10.196744 21 C 6.649642 5.375438 4.877028 7.170360 8.832695 22 H 6.364216 5.200449 4.654489 6.775913 8.533304 23 H 8.726467 7.479990 6.901307 9.168015 10.915046 24 O 10.005544 8.653197 8.168938 10.595904 12.159688 25 C 10.833026 9.460777 9.029799 11.481299 12.940434 26 H 11.838992 10.468862 10.002525 12.459327 13.967495 27 H 10.672751 9.288856 8.818528 11.299272 12.824026 28 H 10.832648 9.479654 9.168254 11.561570 12.815200 29 H 8.757724 7.397403 7.113739 9.502579 10.759249 30 H 6.442500 5.116221 4.992486 7.253770 8.372211 31 H 3.977261 2.781816 2.433666 4.525251 6.161584 32 H 4.150835 2.868014 2.835556 4.931740 6.166454 33 H 4.554150 3.410972 3.744154 5.517935 6.188772 34 O 4.444209 3.151305 2.337523 4.818450 6.859441 35 H 5.008622 3.787213 2.865164 5.255635 7.452606 36 O 5.032774 4.024507 4.215328 5.847165 6.641134 37 H 4.427030 3.616068 3.950313 5.225409 5.873741 11 12 13 14 15 11 O 0.000000 12 O 2.148870 0.000000 13 H 2.414152 3.872529 0.000000 14 H 4.761997 5.642450 2.473645 0.000000 15 C 7.301930 7.035217 5.754188 3.939814 0.000000 16 C 8.735738 8.504599 7.061887 5.008116 1.471009 17 C 9.403474 9.357851 7.521279 5.231783 2.513361 18 C 10.786325 10.735688 8.867100 6.527611 3.796596 19 C 11.518224 11.319932 9.717337 7.475074 4.290360 20 C 10.986889 10.631019 9.372949 7.325136 3.767491 21 C 9.644295 9.252913 8.119134 6.202368 2.487421 22 H 9.394899 8.855327 8.079702 6.413693 2.686016 23 H 11.733803 11.284336 10.216520 8.257150 4.637265 24 O 12.878473 12.680647 11.049846 8.773011 5.655686 25 C 13.603653 13.526528 11.651985 9.273326 6.519745 26 H 14.642896 14.532309 12.705038 10.333422 7.507786 27 H 13.515097 13.386618 11.592768 9.220731 6.489372 28 H 13.391311 13.486578 11.328685 8.902100 6.542663 29 H 11.362947 11.425087 9.344706 6.933581 4.653776 30 H 8.968610 9.070000 6.989719 4.635217 2.746866 31 H 7.033168 6.552872 5.770585 4.335652 1.071323 32 H 6.886835 6.770172 5.237770 3.368789 2.119843 33 H 6.689574 7.005717 4.658039 2.335433 2.132465 34 O 7.839627 7.116521 6.684186 5.202466 2.081655 35 H 8.478175 7.616703 7.425286 5.987196 2.473958 36 O 7.185463 7.337663 5.435726 3.634690 2.071718 37 H 6.407808 6.557710 4.815835 3.393001 2.480741 16 17 18 19 20 16 C 0.000000 17 C 1.393737 0.000000 18 C 2.436295 1.395182 0.000000 19 C 2.819643 2.411633 1.393371 0.000000 20 C 2.430878 2.770645 2.410647 1.399870 0.000000 21 C 1.402999 2.391190 2.776738 2.411633 1.382663 22 H 2.152117 3.376590 3.860790 3.389376 2.132825 23 H 3.415055 3.854160 3.387138 2.145139 1.083555 24 O 4.185980 3.696071 2.445433 1.368984 2.349644 25 C 5.070410 4.227869 2.833822 2.397450 3.658333 26 H 6.043720 5.284435 3.896301 3.269433 4.365150 27 H 5.095788 4.135529 2.808885 2.703533 4.000425 28 H 5.144093 4.170964 2.832179 2.734949 4.045378 29 H 3.403750 2.141583 1.080952 2.159814 3.399923 30 H 2.151612 1.082720 2.131429 3.380599 3.853117 31 H 2.197409 3.457885 4.631640 4.883650 4.079992 32 H 2.904298 3.029745 4.362124 5.320464 5.251682 33 H 2.834530 2.904827 4.228780 5.205365 5.167026 34 O 2.628871 3.374180 4.454638 4.886573 4.399669 35 H 2.724806 3.634614 4.519163 4.672468 3.995308 36 O 2.581271 3.403218 4.460047 4.829755 4.281391 37 H 3.342479 4.264827 5.384965 5.733217 5.078278 21 22 23 24 25 21 C 0.000000 22 H 1.084112 0.000000 23 H 2.150562 2.467932 0.000000 24 O 3.626757 4.481782 2.542325 0.000000 25 C 4.807701 5.756277 3.965615 1.426647 0.000000 26 H 5.627710 6.497582 4.434957 2.016946 1.087493 27 H 5.009254 5.997173 4.435685 2.087279 1.092972 28 H 5.059705 6.049063 4.478047 2.088071 1.093218 29 H 3.857467 4.941544 4.291479 2.735479 2.541305 30 H 3.382260 4.285258 4.936552 4.570178 4.858686 31 H 2.700243 2.449918 4.767552 6.211177 7.220147 32 H 4.215870 4.644239 6.245208 6.635589 7.145298 33 H 4.156552 4.614613 6.168765 6.512891 7.020534 34 O 3.318085 3.440355 5.168919 6.149921 6.959744 35 H 2.980562 2.939423 4.613380 5.862333 6.800876 36 O 3.179298 3.239144 5.019301 6.085088 6.968566 37 H 3.886119 3.727113 5.744952 6.995484 7.916213 26 27 28 29 30 26 H 0.000000 27 H 1.780294 0.000000 28 H 1.780274 1.785730 0.000000 29 H 3.621581 2.339740 2.333968 0.000000 30 H 5.943717 4.636234 4.666754 2.432921 0.000000 31 H 8.150138 7.245015 7.317241 5.568472 3.805013 32 H 8.206265 6.833798 7.099972 4.846571 2.503546 33 H 8.086862 6.935563 6.747267 4.699279 2.364902 34 O 7.901089 6.656000 7.240727 5.228253 3.544094 35 H 7.666287 6.549108 7.197176 5.386027 4.052639 36 O 7.906099 7.221399 6.749607 5.265952 3.644829 37 H 8.847002 8.154549 7.714402 6.197122 4.428425 31 32 33 34 35 31 H 0.000000 32 H 2.892015 0.000000 33 H 2.978087 1.762026 0.000000 34 O 2.237274 2.288426 3.553152 0.000000 35 H 2.376326 3.201029 4.282235 0.965805 0.000000 36 O 2.253943 3.644610 2.487157 4.134968 4.400383 37 H 2.331733 3.935560 2.857522 4.394110 4.678410 36 37 36 O 0.000000 37 H 0.966179 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.221043 -0.530380 -0.708362 2 6 0 1.699916 -0.372508 -0.465011 3 6 0 2.516202 -1.492350 -0.280089 4 6 0 3.882344 -1.360657 -0.079105 5 6 0 4.435770 -0.086143 -0.064697 6 6 0 3.651783 1.049693 -0.250423 7 6 0 2.289859 0.898340 -0.451502 8 1 0 1.650389 1.757492 -0.618958 9 1 0 4.110032 2.028266 -0.243202 10 7 0 5.867250 0.066755 0.148733 11 8 0 6.545657 -0.948151 0.307766 12 8 0 6.340470 1.186022 0.163394 13 1 0 4.511594 -2.226098 0.067828 14 1 0 2.076797 -2.482297 -0.285795 15 6 0 -0.642446 0.329971 0.182179 16 6 0 -2.109804 0.226430 0.179383 17 6 0 -2.800945 -0.630878 -0.674928 18 6 0 -4.193889 -0.709464 -0.666918 19 6 0 -4.925715 0.085346 0.212962 20 6 0 -4.248320 0.950545 1.080258 21 6 0 -2.867178 1.012407 1.060876 22 1 0 -2.358333 1.681908 1.745087 23 1 0 -4.823323 1.563045 1.764588 24 8 0 -6.291380 0.084114 0.308227 25 6 0 -7.026565 -0.741924 -0.593153 26 1 0 -8.076310 -0.562298 -0.373130 27 1 0 -6.821014 -0.472929 -1.632373 28 1 0 -6.797788 -1.799495 -0.437168 29 1 0 -4.687562 -1.389973 -1.346368 30 1 0 -2.258542 -1.255032 -1.373865 31 1 0 -0.177628 1.050969 0.823925 32 1 0 0.008524 -0.260539 -1.746881 33 1 0 -0.055668 -1.575098 -0.575323 34 8 0 -0.607948 1.876961 -1.210272 35 1 0 -1.092117 2.576040 -0.752398 36 8 0 -0.483981 -0.959354 1.796038 37 1 0 0.405334 -0.788549 2.132858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1808904 0.0974900 0.0954128 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1564.3425368560 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.16D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.95D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999864 -0.016479 -0.000338 0.000195 Ang= -1.89 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23671443. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2455. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2096 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2455. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2021 1018. Error on total polarization charges = 0.02510 SCF Done: E(RB3LYP) = -1012.37253502 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0039 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164246 0.000555493 -0.000923322 2 6 -0.000320290 0.000558017 -0.000111506 3 6 0.000612006 -0.000334729 0.000640907 4 6 0.000751488 0.000496155 -0.000849364 5 6 -0.000582259 -0.000314726 -0.002305258 6 6 -0.000467051 -0.000109866 -0.000561623 7 6 -0.000422729 0.000185205 0.000609499 8 1 0.000042906 -0.000117876 0.000257332 9 1 0.000093188 -0.000090816 -0.000041330 10 7 0.012473360 0.005545779 -0.005696954 11 8 0.004129157 0.001900776 0.000882690 12 8 -0.016390954 -0.007350281 0.008062970 13 1 0.000035145 0.000003330 0.000013399 14 1 0.000051043 0.000052163 -0.000054995 15 6 0.002994270 0.001233160 0.000367495 16 6 -0.000843062 -0.000535464 0.000104992 17 6 0.000462536 -0.000163597 0.000297582 18 6 -0.000093064 -0.000024872 0.000060005 19 6 0.000482834 -0.000161672 -0.000832037 20 6 0.000067804 0.000017599 -0.000411869 21 6 -0.000032073 -0.000043704 -0.000013382 22 1 -0.000101785 0.000070275 -0.000026019 23 1 0.000005572 -0.000020331 0.000005890 24 8 -0.000655951 0.000250218 0.001145656 25 6 0.000269830 -0.000118097 -0.000068809 26 1 0.000092736 -0.000021780 0.000000653 27 1 -0.000047965 0.000001813 -0.000044596 28 1 -0.000070273 0.000001593 -0.000016805 29 1 -0.000048424 0.000022189 0.000070246 30 1 0.000028468 -0.000018416 0.000013207 31 1 0.000739255 -0.000651414 -0.001429168 32 1 -0.000154889 0.000060856 0.000346064 33 1 -0.000115989 -0.000445605 0.000234575 34 8 -0.000731600 -0.001006464 0.000993270 35 1 0.000153957 0.000325550 -0.000734399 36 8 -0.001737693 -0.000549563 -0.000478168 37 1 -0.000505259 0.000799102 0.000493174 ------------------------------------------------------------------- Cartesian Forces: Max 0.016390954 RMS 0.002448271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019621958 RMS 0.001519473 Search for a saddle point. Step number 29 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03605 -0.00015 0.00131 0.00398 0.00561 Eigenvalues --- 0.00621 0.00923 0.01302 0.01360 0.01450 Eigenvalues --- 0.01591 0.01712 0.01784 0.01859 0.01900 Eigenvalues --- 0.02093 0.02187 0.02262 0.02404 0.02483 Eigenvalues --- 0.02591 0.02604 0.02715 0.02732 0.02857 Eigenvalues --- 0.03146 0.03189 0.03357 0.03697 0.04065 Eigenvalues --- 0.04175 0.04489 0.04909 0.06000 0.07307 Eigenvalues --- 0.07820 0.08503 0.08794 0.08852 0.09045 Eigenvalues --- 0.10161 0.10776 0.10832 0.11087 0.11558 Eigenvalues --- 0.11808 0.11839 0.12102 0.12329 0.12710 Eigenvalues --- 0.13648 0.14737 0.15886 0.17692 0.18214 Eigenvalues --- 0.18564 0.18750 0.19017 0.19170 0.19571 Eigenvalues --- 0.19629 0.20180 0.21809 0.22215 0.23614 Eigenvalues --- 0.23981 0.27111 0.27458 0.29343 0.29706 Eigenvalues --- 0.31318 0.32159 0.32493 0.32774 0.33195 Eigenvalues --- 0.33201 0.33458 0.33867 0.34002 0.34523 Eigenvalues --- 0.34712 0.34921 0.34962 0.35302 0.35314 Eigenvalues --- 0.35625 0.36121 0.38251 0.38734 0.39259 Eigenvalues --- 0.39993 0.41289 0.42395 0.43404 0.44032 Eigenvalues --- 0.45152 0.46480 0.48004 0.48713 0.49473 Eigenvalues --- 0.49524 0.60228 0.91368 1.04478 2.06439 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D8 D49 1 -0.57845 0.51138 0.21005 -0.18517 0.18123 D12 D16 D15 D11 D47 1 -0.17903 -0.17898 0.17372 0.17367 -0.16979 RFO step: Lambda0=5.270418670D-05 Lambda=-1.56062889D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07673937 RMS(Int)= 0.03818131 Iteration 2 RMS(Cart)= 0.03356890 RMS(Int)= 0.00707856 Iteration 3 RMS(Cart)= 0.00692971 RMS(Int)= 0.00191425 Iteration 4 RMS(Cart)= 0.00018574 RMS(Int)= 0.00190502 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00190502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84792 0.00084 0.00000 0.00413 0.00413 2.85204 R2 2.85272 0.00064 0.00000 0.00110 0.00110 2.85383 R3 2.06707 0.00004 0.00000 -0.00001 -0.00001 2.06706 R4 2.05772 -0.00031 0.00000 0.00053 0.00053 2.05825 R5 2.64195 0.00067 0.00000 0.00295 0.00296 2.64490 R6 2.64782 0.00067 0.00000 0.00175 0.00175 2.64957 R7 2.62126 -0.00033 0.00000 -0.00209 -0.00209 2.61917 R8 2.04676 0.00009 0.00000 0.00028 0.00028 2.04704 R9 2.62588 0.00094 0.00000 0.00474 0.00474 2.63062 R10 2.04102 0.00004 0.00000 0.00058 0.00058 2.04160 R11 2.63158 0.00054 0.00000 0.00238 0.00238 2.63395 R12 2.75023 0.00325 0.00000 0.00018 0.00018 2.75041 R13 2.61724 -0.00016 0.00000 -0.00159 -0.00159 2.61565 R14 2.04200 -0.00006 0.00000 -0.00094 -0.00094 2.04106 R15 2.04851 -0.00013 0.00000 0.00002 0.00002 2.04852 R16 2.32641 0.00442 0.00000 -0.01598 -0.01598 2.31042 R17 2.29655 0.01962 0.00000 0.07336 0.07336 2.36991 R18 2.77981 -0.00019 0.00000 0.00050 0.00050 2.78030 R19 2.02451 -0.00018 0.00000 -0.00025 0.00114 2.02564 R20 3.93376 0.00039 0.00000 -0.02519 -0.02519 3.90857 R21 3.91498 -0.00105 0.00000 -0.01570 -0.01605 3.89893 R22 2.63378 -0.00023 0.00000 -0.00035 -0.00035 2.63343 R23 2.65128 0.00006 0.00000 -0.00043 -0.00042 2.65086 R24 2.63651 0.00004 0.00000 -0.00049 -0.00049 2.63602 R25 2.04604 -0.00001 0.00000 0.00003 0.00003 2.04607 R26 2.63309 0.00007 0.00000 0.00092 0.00092 2.63401 R27 2.04270 -0.00004 0.00000 0.00012 0.00012 2.04282 R28 2.64537 -0.00025 0.00000 -0.00103 -0.00103 2.64434 R29 2.58700 -0.00102 0.00000 -0.00643 -0.00643 2.58057 R30 2.61285 0.00006 0.00000 0.00072 0.00073 2.61358 R31 2.04762 0.00002 0.00000 0.00010 0.00010 2.04772 R32 2.04868 -0.00004 0.00000 0.00002 0.00002 2.04870 R33 2.69597 0.00003 0.00000 -0.00011 -0.00011 2.69586 R34 2.05506 0.00000 0.00000 -0.00014 -0.00014 2.05492 R35 2.06542 0.00003 0.00000 0.00027 0.00027 2.06569 R36 2.06588 -0.00007 0.00000 -0.00011 -0.00011 2.06577 R37 4.25933 -0.00120 0.00000 -0.07091 -0.07125 4.18809 R38 1.82511 -0.00008 0.00000 0.00183 0.00183 1.82693 R39 1.82581 0.00029 0.00000 0.00047 0.00047 1.82629 A1 1.98925 0.00154 0.00000 0.01013 0.01013 1.99937 A2 1.89454 -0.00061 0.00000 -0.00281 -0.00283 1.89171 A3 1.90725 -0.00054 0.00000 -0.00283 -0.00283 1.90442 A4 1.88426 -0.00001 0.00000 -0.00083 -0.00083 1.88343 A5 1.90643 -0.00079 0.00000 -0.00270 -0.00270 1.90372 A6 1.87896 0.00037 0.00000 -0.00150 -0.00151 1.87745 A7 2.10645 -0.00081 0.00000 -0.00201 -0.00201 2.10444 A8 2.10567 0.00102 0.00000 0.00246 0.00246 2.10813 A9 2.07076 -0.00021 0.00000 -0.00036 -0.00036 2.07040 A10 2.11550 0.00022 0.00000 0.00035 0.00035 2.11585 A11 2.08810 -0.00012 0.00000 -0.00090 -0.00090 2.08720 A12 2.07956 -0.00010 0.00000 0.00057 0.00057 2.08013 A13 2.07240 -0.00003 0.00000 -0.00031 -0.00031 2.07209 A14 2.11465 0.00001 0.00000 0.00017 0.00017 2.11481 A15 2.09613 0.00002 0.00000 0.00014 0.00013 2.09626 A16 2.12059 -0.00018 0.00000 -0.00028 -0.00029 2.12030 A17 2.08245 0.00001 0.00000 -0.00609 -0.00609 2.07637 A18 2.08015 0.00016 0.00000 0.00637 0.00637 2.08652 A19 2.07583 0.00013 0.00000 -0.00029 -0.00029 2.07554 A20 2.09325 -0.00006 0.00000 -0.00155 -0.00154 2.09170 A21 2.11408 -0.00008 0.00000 0.00183 0.00184 2.11592 A22 2.11127 0.00007 0.00000 0.00087 0.00086 2.11213 A23 2.05894 0.00020 0.00000 -0.00079 -0.00079 2.05815 A24 2.11285 -0.00026 0.00000 -0.00003 -0.00003 2.11282 A25 2.06503 -0.00090 0.00000 0.01028 0.01028 2.07531 A26 2.07320 -0.00140 0.00000 -0.01616 -0.01616 2.05704 A27 2.14496 0.00230 0.00000 0.00588 0.00588 2.15083 A28 2.12862 0.00013 0.00000 -0.00017 -0.00021 2.12841 A29 2.08146 0.00085 0.00000 0.01257 0.01346 2.09492 A30 1.59025 0.00057 0.00000 -0.00518 -0.00516 1.58509 A31 1.63194 -0.00011 0.00000 0.01417 0.01417 1.64611 A32 2.07294 -0.00097 0.00000 -0.01214 -0.01309 2.05985 A33 1.63842 -0.00014 0.00000 0.00949 0.00948 1.64790 A34 1.60478 0.00023 0.00000 0.00189 0.00195 1.60672 A35 1.46396 -0.00047 0.00000 0.00987 0.01002 1.47397 A36 2.14019 -0.00025 0.00000 0.00313 0.00312 2.14331 A37 2.09193 0.00022 0.00000 -0.00349 -0.00349 2.08843 A38 2.05107 0.00004 0.00000 0.00037 0.00036 2.05143 A39 2.12495 -0.00003 0.00000 -0.00017 -0.00017 2.12478 A40 2.09655 0.00000 0.00000 0.00042 0.00042 2.09697 A41 2.06167 0.00003 0.00000 -0.00026 -0.00026 2.06140 A42 2.08964 -0.00001 0.00000 -0.00010 -0.00010 2.08953 A43 2.08039 -0.00006 0.00000 0.00028 0.00028 2.08066 A44 2.11316 0.00007 0.00000 -0.00017 -0.00017 2.11299 A45 2.08247 0.00004 0.00000 0.00026 0.00026 2.08273 A46 2.17411 0.00053 0.00000 0.00205 0.00205 2.17616 A47 2.02658 -0.00057 0.00000 -0.00229 -0.00229 2.02429 A48 2.09709 -0.00003 0.00000 -0.00031 -0.00031 2.09678 A49 2.07586 0.00003 0.00000 -0.00002 -0.00002 2.07584 A50 2.11022 0.00000 0.00000 0.00035 0.00035 2.11057 A51 2.12113 -0.00001 0.00000 -0.00003 -0.00003 2.12110 A52 2.08187 -0.00001 0.00000 -0.00013 -0.00013 2.08174 A53 2.08017 0.00002 0.00000 0.00017 0.00017 2.08034 A54 2.06080 0.00051 0.00000 0.00131 0.00131 2.06211 A55 1.84831 -0.00002 0.00000 0.00016 0.00016 1.84848 A56 1.94049 0.00003 0.00000 -0.00010 -0.00010 1.94039 A57 1.94135 0.00003 0.00000 -0.00013 -0.00013 1.94123 A58 1.91055 0.00001 0.00000 -0.00000 -0.00000 1.91055 A59 1.91020 -0.00005 0.00000 0.00054 0.00054 1.91074 A60 1.91176 0.00000 0.00000 -0.00044 -0.00044 1.91133 A61 1.78492 -0.00009 0.00000 0.01019 0.01019 1.79510 A62 1.80488 -0.00069 0.00000 0.03773 0.01919 1.82407 A63 1.43798 -0.00040 0.00000 0.18044 0.19585 1.63383 A64 3.22219 0.00046 0.00000 0.00899 0.00901 3.23120 A65 2.97127 -0.00042 0.00000 -0.01909 -0.01918 2.95209 D1 2.26891 -0.00049 0.00000 -0.06808 -0.06808 2.20083 D2 -0.89960 -0.00043 0.00000 -0.06404 -0.06404 -0.96364 D3 -1.91388 0.00006 0.00000 -0.06457 -0.06457 -1.97845 D4 1.20080 0.00013 0.00000 -0.06053 -0.06053 1.14027 D5 0.13074 -0.00013 0.00000 -0.06952 -0.06952 0.06122 D6 -3.03777 -0.00007 0.00000 -0.06548 -0.06548 -3.10325 D7 -3.04310 0.00019 0.00000 0.05127 0.05128 -2.99183 D8 0.11815 0.00024 0.00000 0.03545 0.03535 0.15350 D9 1.57736 -0.00001 0.00000 0.04333 0.04334 1.62070 D10 -1.39391 0.00041 0.00000 0.06242 0.06251 -1.33140 D11 1.13393 -0.00002 0.00000 0.04893 0.04894 1.18287 D12 -1.98800 0.00004 0.00000 0.03312 0.03301 -1.95499 D13 -0.52879 -0.00022 0.00000 0.04099 0.04100 -0.48779 D14 2.78312 0.00020 0.00000 0.06009 0.06017 2.84330 D15 -0.90448 -0.00003 0.00000 0.05263 0.05264 -0.85184 D16 2.25677 0.00002 0.00000 0.03682 0.03671 2.29348 D17 -2.56720 -0.00023 0.00000 0.04469 0.04470 -2.52250 D18 0.74471 0.00019 0.00000 0.06379 0.06388 0.80859 D19 3.12132 -0.00000 0.00000 0.00406 0.00405 3.12537 D20 -0.02833 0.00006 0.00000 0.00691 0.00691 -0.02142 D21 0.00611 -0.00009 0.00000 0.00006 0.00006 0.00617 D22 3.13965 -0.00002 0.00000 0.00291 0.00291 -3.14063 D23 -3.12287 -0.00003 0.00000 -0.00875 -0.00876 -3.13162 D24 0.00199 0.00005 0.00000 -0.00530 -0.00531 -0.00332 D25 -0.00765 0.00003 0.00000 -0.00482 -0.00482 -0.01247 D26 3.11721 0.00011 0.00000 -0.00137 -0.00137 3.11584 D27 -0.00077 0.00009 0.00000 0.00228 0.00227 0.00150 D28 3.13704 0.00004 0.00000 0.00006 0.00005 3.13709 D29 -3.13435 0.00002 0.00000 -0.00056 -0.00056 -3.13491 D30 0.00346 -0.00002 0.00000 -0.00278 -0.00278 0.00068 D31 -0.00325 -0.00002 0.00000 0.00004 0.00004 -0.00321 D32 3.13875 -0.00002 0.00000 0.00100 0.00100 3.13975 D33 -3.14110 0.00002 0.00000 0.00224 0.00224 -3.13887 D34 0.00090 0.00002 0.00000 0.00319 0.00319 0.00409 D35 0.00175 -0.00004 0.00000 -0.00467 -0.00467 -0.00291 D36 -3.13209 -0.00007 0.00000 -0.00479 -0.00479 -3.13687 D37 -3.14025 -0.00004 0.00000 -0.00562 -0.00563 3.13731 D38 0.00910 -0.00008 0.00000 -0.00574 -0.00575 0.00335 D39 0.00277 0.00004 0.00000 0.01724 0.01724 0.02001 D40 -3.13789 -0.00006 0.00000 0.01671 0.01671 -3.12118 D41 -3.13842 0.00004 0.00000 0.01817 0.01817 -3.12024 D42 0.00410 -0.00005 0.00000 0.01765 0.01765 0.02175 D43 0.00380 0.00003 0.00000 0.00707 0.00707 0.01087 D44 -3.12053 -0.00005 0.00000 0.00352 0.00351 -3.11702 D45 3.13754 0.00007 0.00000 0.00717 0.00717 -3.13847 D46 0.01321 -0.00001 0.00000 0.00362 0.00362 0.01683 D47 -0.04280 0.00013 0.00000 0.02904 0.02907 -0.01373 D48 3.10029 0.00005 0.00000 0.02290 0.02293 3.12322 D49 3.07923 0.00010 0.00000 0.04504 0.04498 3.12421 D50 -0.06087 0.00001 0.00000 0.03891 0.03884 -0.02203 D51 1.59328 0.00073 0.00000 0.02886 0.02890 1.62219 D52 -1.54682 0.00065 0.00000 0.02273 0.02277 -1.52405 D53 -1.70700 0.00010 0.00000 0.01111 0.01110 -1.69590 D54 1.43608 0.00002 0.00000 0.00497 0.00496 1.44104 D55 -3.07502 -0.00069 0.00000 0.36755 0.36724 -2.70778 D56 1.07644 -0.00086 0.00000 0.36757 0.36733 1.44376 D57 -0.99264 0.00011 0.00000 0.38040 0.38095 -0.61169 D58 1.32711 -0.00016 0.00000 -0.46270 -0.46392 0.86319 D59 -2.82346 -0.00002 0.00000 -0.46158 -0.46273 2.99699 D60 -3.13573 -0.00002 0.00000 -0.00458 -0.00459 -3.14032 D61 -0.00082 -0.00004 0.00000 -0.00636 -0.00637 -0.00719 D62 0.00441 0.00005 0.00000 0.00141 0.00142 0.00582 D63 3.13931 0.00004 0.00000 -0.00036 -0.00036 3.13896 D64 3.13258 0.00001 0.00000 0.00755 0.00754 3.14013 D65 -0.01223 0.00010 0.00000 0.01011 0.01011 -0.00212 D66 -0.00759 -0.00006 0.00000 0.00172 0.00172 -0.00587 D67 3.13078 0.00002 0.00000 0.00429 0.00429 3.13507 D68 0.00072 -0.00002 0.00000 -0.00341 -0.00341 -0.00269 D69 -3.13995 -0.00005 0.00000 -0.00492 -0.00492 3.13831 D70 -3.13432 -0.00001 0.00000 -0.00167 -0.00167 -3.13599 D71 0.00820 -0.00004 0.00000 -0.00319 -0.00319 0.00501 D72 -0.00286 -0.00001 0.00000 0.00225 0.00225 -0.00061 D73 -3.13669 -0.00006 0.00000 -0.00150 -0.00150 -3.13819 D74 3.13779 0.00002 0.00000 0.00380 0.00380 3.14159 D75 0.00396 -0.00003 0.00000 0.00005 0.00004 0.00401 D76 -0.00025 0.00000 0.00000 0.00080 0.00081 0.00055 D77 -3.13753 -0.00001 0.00000 -0.00174 -0.00174 -3.13927 D78 3.13422 0.00006 0.00000 0.00426 0.00426 3.13848 D79 -0.00306 0.00004 0.00000 0.00172 0.00171 -0.00135 D80 -0.05094 0.00025 0.00000 0.03508 0.03508 -0.01586 D81 3.09819 0.00020 0.00000 0.03143 0.03143 3.12963 D82 0.00563 0.00004 0.00000 -0.00284 -0.00285 0.00278 D83 -3.13275 -0.00005 0.00000 -0.00540 -0.00541 -3.13815 D84 -3.14036 0.00005 0.00000 -0.00025 -0.00025 -3.14061 D85 0.00444 -0.00004 0.00000 -0.00281 -0.00281 0.00163 D86 -3.10304 -0.00013 0.00000 -0.04354 -0.04354 3.13661 D87 -1.02930 -0.00012 0.00000 -0.04349 -0.04349 -1.07279 D88 1.10635 -0.00007 0.00000 -0.04421 -0.04421 1.06214 D89 -2.40731 0.00118 0.00000 0.42769 0.41712 -1.99019 Item Value Threshold Converged? Maximum Force 0.019622 0.000450 NO RMS Force 0.001519 0.000300 NO Maximum Displacement 0.717088 0.001800 NO RMS Displacement 0.098108 0.001200 NO Predicted change in Energy=-1.161748D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020665 0.031766 -0.040171 2 6 0 0.040952 0.002342 1.467519 3 6 0 1.179737 0.456739 2.142525 4 6 0 1.243500 0.453606 3.527061 5 6 0 0.147435 -0.014771 4.246163 6 6 0 -1.002390 -0.472263 3.604788 7 6 0 -1.049385 -0.454226 2.221562 8 1 0 -1.934622 -0.780668 1.687787 9 1 0 -1.839156 -0.825907 4.189022 10 7 0 0.209547 -0.022613 5.700269 11 8 0 1.214906 0.402332 6.251161 12 8 0 -0.780618 -0.469684 6.326746 13 1 0 2.124595 0.800728 4.047038 14 1 0 2.030801 0.813770 1.575394 15 6 0 -0.361350 -1.292906 -0.680342 16 6 0 -0.284011 -1.497237 -2.135303 17 6 0 0.090139 -0.488114 -3.020554 18 6 0 0.154632 -0.705971 -4.396846 19 6 0 -0.157840 -1.962471 -4.912997 20 6 0 -0.531865 -2.989019 -4.038693 21 6 0 -0.590172 -2.754490 -2.676924 22 1 0 -0.878686 -3.561669 -2.013189 23 1 0 -0.771320 -3.963921 -4.446654 24 8 0 -0.124904 -2.288103 -6.238776 25 6 0 0.236110 -1.271888 -7.172653 26 1 0 0.203560 -1.742319 -8.152507 27 1 0 -0.472277 -0.439850 -7.144310 28 1 0 1.245528 -0.898676 -6.980853 29 1 0 0.446947 0.107038 -5.046584 30 1 0 0.333157 0.499186 -2.648399 31 1 0 -0.673721 -2.118221 -0.071817 32 1 0 -0.783106 0.756416 -0.340263 33 1 0 0.935139 0.379895 -0.429482 34 8 0 -2.370716 -0.802802 -0.694878 35 1 0 -2.802950 -1.667553 -0.700053 36 8 0 1.518941 -2.092244 -0.393194 37 1 0 1.714898 -1.921938 0.537709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509236 0.000000 3 C 2.527000 1.399622 0.000000 4 C 3.808045 2.427236 1.386007 0.000000 5 C 4.289881 2.780736 2.390243 1.392065 0.000000 6 C 3.808354 2.425227 2.786204 2.430493 1.393828 7 C 2.531777 1.402094 2.409375 2.790306 2.392593 8 H 2.703539 2.136472 3.381892 3.873864 3.386273 9 H 4.682798 3.409895 3.866141 3.402664 2.146567 10 N 5.745312 4.236179 3.718681 2.453299 1.455453 11 O 6.422213 4.941800 4.109147 2.724733 2.309435 12 O 6.431689 4.950745 4.712638 3.575997 2.323156 13 H 4.679607 3.410704 2.153660 1.080369 2.147988 14 H 2.725820 2.151640 1.083245 2.135080 3.371433 15 C 1.510180 2.540241 3.661255 4.829916 5.114972 16 C 2.607063 3.915950 4.925484 6.180731 6.565588 17 C 3.027413 4.515060 5.360723 6.714785 7.282342 18 C 4.422171 5.908080 6.720574 8.081989 8.670606 19 C 5.266900 6.679147 7.577737 8.890206 9.368935 20 C 5.037325 6.292434 7.280816 8.499660 8.828727 21 C 3.878147 5.017455 6.055713 7.221057 7.481928 22 H 4.188290 5.065889 6.136340 7.163831 7.267247 23 H 5.995506 7.167181 8.171056 9.335640 9.591922 24 O 6.619317 8.041183 8.915293 10.235285 10.732015 25 C 7.255187 8.735807 9.521089 10.884670 11.488149 26 H 8.307084 9.778302 10.572439 11.929621 12.518569 27 H 7.134084 8.638434 9.475143 10.845290 11.415235 28 H 7.116321 8.581249 9.223747 10.594571 11.315166 29 H 5.028766 6.527582 7.234816 8.617540 9.298370 30 H 2.673298 4.156083 4.865332 6.242364 6.916186 31 H 2.247204 2.716082 3.868984 4.820991 4.872756 32 H 1.093841 2.125035 3.179118 4.376645 4.742988 33 H 1.089181 2.130899 2.584754 3.969226 4.757930 34 O 2.578350 3.337718 4.716250 5.697885 5.601424 35 H 3.326296 3.946479 5.334291 6.224272 5.991787 36 O 2.646966 3.167648 3.611405 4.682480 5.265031 37 H 2.676394 2.714682 2.918893 3.847291 4.454981 6 7 8 9 10 6 C 0.000000 7 C 1.384141 0.000000 8 H 2.153848 1.084032 0.000000 9 H 1.080080 2.152391 2.503465 0.000000 10 N 2.462116 3.724594 4.612171 2.669519 0.000000 11 O 3.561546 4.700891 5.669515 3.884365 1.222623 12 O 2.730979 4.114002 4.790447 2.411900 1.254102 13 H 3.405014 3.870583 4.954202 4.286890 2.660539 14 H 3.869440 3.393065 4.275447 4.949360 4.585967 15 C 4.409844 3.098035 2.888876 5.110059 6.530831 16 C 5.874971 4.544881 4.225400 6.547232 7.988385 17 C 6.714836 5.364647 5.133587 7.470895 8.734054 18 C 8.088230 6.731743 6.433764 8.815141 10.120362 19 C 8.688305 7.346536 6.937144 9.325522 10.795344 20 C 8.060909 6.773758 6.295801 8.607169 10.207675 21 C 6.696147 5.431138 4.975361 7.240208 8.847602 22 H 6.412596 5.255326 4.748283 6.846482 8.556085 23 H 8.778997 7.540583 7.008405 9.249990 10.929596 24 O 10.048034 8.706037 8.269089 10.668441 12.156689 25 C 10.877799 9.516951 9.135686 11.558256 12.933426 26 H 11.887024 10.528550 10.115729 12.542960 13.959112 27 H 10.762210 9.383646 8.958825 11.421988 12.869428 28 H 10.830086 9.494662 9.234316 11.588213 12.753494 29 H 8.791041 7.441772 7.198030 9.559972 10.750256 30 H 6.467592 5.151402 5.057999 7.295557 8.365872 31 H 4.041612 2.858250 2.544627 4.602507 6.203927 32 H 4.137772 2.845963 2.793134 4.912577 6.170921 33 H 4.555823 3.414986 3.750368 5.520983 6.185656 34 O 4.524234 3.220721 2.422346 4.912796 6.940054 35 H 4.816886 3.617042 2.691159 5.053743 7.262581 36 O 4.996529 4.014517 4.240025 5.820407 6.567205 37 H 4.346514 3.553983 3.993016 5.211974 5.703117 11 12 13 14 15 11 O 0.000000 12 O 2.179046 0.000000 13 H 2.417522 3.905288 0.000000 14 H 4.764217 5.668040 2.473458 0.000000 15 C 7.307814 7.067727 5.736841 3.904973 0.000000 16 C 8.728568 8.538663 7.021635 4.946552 1.471273 17 C 9.382041 9.387788 7.466657 5.155948 2.515577 18 C 10.757908 10.766892 8.800572 6.441838 3.797780 19 C 11.494136 11.355532 9.650234 7.388971 4.290117 20 C 10.974223 10.670110 9.316544 7.248891 3.766217 21 C 9.640256 9.291000 8.075964 6.138745 2.484940 22 H 9.401910 8.895195 8.048388 6.362979 2.681679 23 H 11.724015 11.325897 10.160266 8.181887 4.635462 24 O 12.846480 12.713337 10.972651 8.679281 5.651770 25 C 13.563180 13.561381 11.564756 9.170562 6.519778 26 H 14.597534 14.568355 12.608979 10.222742 7.506953 27 H 13.527546 13.474617 11.555477 9.158067 6.520958 28 H 13.295855 13.467795 11.192637 8.761192 6.514132 29 H 11.327665 11.453915 9.273061 6.845338 4.655884 30 H 8.943659 9.095737 6.937511 4.563046 2.750852 31 H 7.064004 6.608382 5.771984 4.315590 1.071924 32 H 6.896687 6.778815 5.263563 3.404571 2.119729 33 H 6.686536 7.022266 4.650929 2.325565 2.131215 34 O 7.909266 7.207120 6.727919 5.209683 2.068325 35 H 8.291379 7.409496 7.273787 5.890651 2.470255 36 O 7.103718 7.285484 5.334020 3.547148 2.063223 37 H 6.188356 6.469126 4.460510 2.942903 2.487999 16 17 18 19 20 16 C 0.000000 17 C 1.393552 0.000000 18 C 2.435793 1.394920 0.000000 19 C 2.819211 2.411756 1.393860 0.000000 20 C 2.430995 2.770925 2.410780 1.399322 0.000000 21 C 1.402774 2.391102 2.776562 2.411271 1.383046 22 H 2.151844 3.376411 3.860645 3.389092 2.133279 23 H 3.415311 3.854493 3.387345 2.144676 1.083608 24 O 4.182018 3.693665 2.444174 1.365580 2.344625 25 C 5.069142 4.227947 2.834079 2.395443 3.655138 26 H 6.041898 5.284207 3.896332 3.267032 4.361029 27 H 5.122857 4.162212 2.830617 2.719559 4.018292 28 H 5.116358 4.145776 2.811456 2.716087 4.023054 29 H 3.403462 2.141568 1.081013 2.160204 3.399924 30 H 2.151713 1.082736 2.131042 3.380716 3.853408 31 H 2.189856 3.454819 4.624553 4.871080 4.063805 32 H 2.924075 3.081456 4.412912 5.356604 5.269705 33 H 2.814209 2.860265 4.186678 5.175248 5.150542 34 O 2.628955 3.400530 4.482335 4.902468 4.397956 35 H 2.904136 3.891756 4.830964 4.983221 4.248602 36 O 2.576744 3.393777 4.451103 4.822557 4.277811 37 H 3.364670 4.166165 5.316281 5.763592 5.208653 21 22 23 24 25 21 C 0.000000 22 H 1.084123 0.000000 23 H 2.151159 2.468824 0.000000 24 O 3.622261 4.477247 2.537305 0.000000 25 C 4.805459 5.753776 3.961443 1.426588 0.000000 26 H 5.624634 6.494037 4.429362 2.016962 1.087418 27 H 5.032792 6.019911 4.448129 2.087271 1.093116 28 H 5.033652 6.023414 4.459324 2.087887 1.093160 29 H 3.857362 4.941477 4.291480 2.735879 2.542844 30 H 3.382271 4.285160 4.936893 4.568326 4.859526 31 H 2.682983 2.427854 4.749246 6.193661 7.208740 32 H 4.221809 4.631811 6.256530 6.670441 7.199609 33 H 4.147522 4.618876 6.157793 6.479953 6.977634 34 O 3.302716 3.402271 5.160094 6.163165 6.998368 35 H 3.160037 3.002464 4.841265 6.183402 7.161494 36 O 3.178419 3.245336 5.017869 6.075476 6.948360 37 H 4.042321 3.990298 5.932526 7.031337 7.877758 26 27 28 29 30 26 H 0.000000 27 H 1.780350 0.000000 28 H 1.780506 1.785523 0.000000 29 H 3.622998 2.354679 2.321764 0.000000 30 H 5.944438 4.663017 4.642908 2.432698 0.000000 31 H 8.136858 7.271702 7.273622 5.563809 3.808332 32 H 8.261256 6.915397 7.138076 4.907564 2.576762 33 H 8.042643 6.909538 6.682182 4.650850 2.302218 34 O 7.945176 6.732828 7.252579 5.263495 3.580831 35 H 8.036402 6.961877 7.511977 5.709933 4.280885 36 O 7.877792 7.230001 6.700493 5.257380 3.634218 37 H 8.822486 8.123653 7.602378 6.075259 4.233478 31 32 33 34 35 31 H 0.000000 32 H 2.889215 0.000000 33 H 2.992814 1.761276 0.000000 34 O 2.235693 2.253313 3.521063 0.000000 35 H 2.265259 3.175665 4.270663 0.966772 0.000000 36 O 2.216241 3.662933 2.540396 4.108906 4.353535 37 H 2.472964 3.766223 2.615706 4.411801 4.691239 36 37 36 O 0.000000 37 H 0.966429 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.217740 -0.423291 -0.779749 2 6 0 1.698563 -0.310276 -0.511078 3 6 0 2.475806 -1.457304 -0.313185 4 6 0 3.840031 -1.370258 -0.084433 5 6 0 4.433926 -0.111656 -0.051914 6 6 0 3.688921 1.050070 -0.247147 7 6 0 2.329073 0.941702 -0.481488 8 1 0 1.720617 1.820862 -0.660330 9 1 0 4.177699 2.012864 -0.220762 10 7 0 5.865766 -0.013922 0.190214 11 8 0 6.511753 -1.041461 0.337429 12 8 0 6.375336 1.131013 0.237488 13 1 0 4.438374 -2.256045 0.072294 14 1 0 2.004877 -2.432609 -0.333800 15 6 0 -0.652614 0.387249 0.150924 16 6 0 -2.117996 0.255923 0.158218 17 6 0 -2.803003 -0.605924 -0.696165 18 6 0 -4.193679 -0.711785 -0.671341 19 6 0 -4.929276 0.056864 0.229171 20 6 0 -4.258066 0.924984 1.097473 21 6 0 -2.878607 1.016613 1.058550 22 1 0 -2.374029 1.691766 1.740379 23 1 0 -4.836086 1.517918 1.796420 24 8 0 -6.289884 0.030974 0.342671 25 6 0 -7.021916 -0.827175 -0.530749 26 1 0 -8.069110 -0.696237 -0.268604 27 1 0 -6.870587 -0.548091 -1.576748 28 1 0 -6.738267 -1.873092 -0.387229 29 1 0 -4.683353 -1.391415 -1.354651 30 1 0 -2.257971 -1.211092 -1.409628 31 1 0 -0.206243 1.085909 0.830369 32 1 0 0.025514 -0.083335 -1.801496 33 1 0 -0.076581 -1.470291 -0.720746 34 8 0 -0.641586 1.975462 -1.174000 35 1 0 -0.809727 2.735247 -0.600325 36 8 0 -0.452843 -0.923798 1.731473 37 1 0 0.498903 -1.076834 1.800350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1689193 0.0975380 0.0952882 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.1293728395 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.12D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.64D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999938 -0.011105 -0.000152 0.000699 Ang= -1.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23789568. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 839. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2719 2126. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 126. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2118 816. Error on total polarization charges = 0.02525 SCF Done: E(RB3LYP) = -1012.37175746 A.U. after 15 cycles NFock= 15 Conv=0.25D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000409791 0.001532866 -0.000670258 2 6 -0.000125422 0.000123073 -0.000362609 3 6 -0.000170135 -0.000473716 -0.000601183 4 6 -0.000604388 -0.000211380 0.000780296 5 6 0.000849422 0.000179274 -0.001081273 6 6 -0.000029492 0.000354848 0.000293248 7 6 0.000144220 0.000114775 -0.000840499 8 1 0.000311572 -0.000260207 0.000548107 9 1 -0.000123545 0.000076023 -0.000011891 10 7 -0.021823348 -0.009872853 0.006917734 11 8 0.003779357 0.001572943 0.003175090 12 8 0.017697446 0.008029469 -0.009636018 13 1 -0.000112693 0.000068710 -0.000052833 14 1 0.000015486 0.000061040 0.000030550 15 6 -0.000419804 -0.000050960 0.002198680 16 6 -0.000403461 -0.000616720 0.000101389 17 6 -0.000171724 -0.000038174 0.000250006 18 6 -0.000219639 -0.000064239 -0.000158564 19 6 0.000171798 0.000259338 0.000909705 20 6 -0.000042680 -0.000040174 0.000476092 21 6 0.000348452 -0.000022438 0.000042860 22 1 -0.000106016 0.000069206 -0.000040260 23 1 0.000026760 0.000014253 0.000020403 24 8 -0.000023772 -0.000023253 -0.001257793 25 6 0.000114551 0.000045587 -0.000078122 26 1 0.000013156 -0.000001369 -0.000019508 27 1 0.000007099 0.000011001 0.000036795 28 1 -0.000039702 -0.000115552 -0.000111287 29 1 -0.000012754 -0.000012849 0.000086841 30 1 0.000119689 -0.000014294 -0.000008722 31 1 0.000743618 0.001065052 -0.000573906 32 1 0.000421701 -0.000071666 0.000157486 33 1 0.000477421 -0.000280104 0.000408822 34 8 -0.001263926 -0.001686696 0.001372242 35 1 0.000312419 0.000604896 -0.001609749 36 8 0.000537697 -0.000270389 -0.000730744 37 1 -0.000809154 -0.000055320 0.000038876 ------------------------------------------------------------------- Cartesian Forces: Max 0.021823348 RMS 0.003217947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021648994 RMS 0.001645119 Search for a saddle point. Step number 30 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03610 0.00000 0.00138 0.00399 0.00559 Eigenvalues --- 0.00627 0.00923 0.01302 0.01359 0.01450 Eigenvalues --- 0.01591 0.01712 0.01779 0.01837 0.01899 Eigenvalues --- 0.02093 0.02186 0.02262 0.02404 0.02482 Eigenvalues --- 0.02591 0.02604 0.02714 0.02731 0.02857 Eigenvalues --- 0.03146 0.03188 0.03285 0.03692 0.04061 Eigenvalues --- 0.04175 0.04487 0.04904 0.05939 0.07309 Eigenvalues --- 0.07821 0.08504 0.08794 0.08853 0.09045 Eigenvalues --- 0.10160 0.10776 0.10832 0.11087 0.11558 Eigenvalues --- 0.11808 0.11839 0.12100 0.12330 0.12710 Eigenvalues --- 0.13648 0.14737 0.15887 0.17692 0.18214 Eigenvalues --- 0.18566 0.18757 0.19018 0.19170 0.19571 Eigenvalues --- 0.19630 0.20180 0.21981 0.22215 0.23629 Eigenvalues --- 0.23982 0.27114 0.27460 0.29351 0.29709 Eigenvalues --- 0.31363 0.32481 0.32640 0.33140 0.33196 Eigenvalues --- 0.33216 0.33514 0.33946 0.34002 0.34523 Eigenvalues --- 0.34712 0.34922 0.34963 0.35303 0.35314 Eigenvalues --- 0.35628 0.36222 0.38257 0.38735 0.39260 Eigenvalues --- 0.40016 0.41289 0.42406 0.43405 0.44032 Eigenvalues --- 0.45152 0.46511 0.48004 0.48730 0.49473 Eigenvalues --- 0.49524 0.60381 0.91374 1.04479 2.06435 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D8 D16 1 -0.57821 0.51259 0.20765 -0.18593 -0.17983 D12 D49 D11 D15 D47 1 -0.17979 0.17884 0.17472 0.17469 -0.16883 RFO step: Lambda0=1.142202881D-06 Lambda=-2.27069364D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03739866 RMS(Int)= 0.00443834 Iteration 2 RMS(Cart)= 0.00437770 RMS(Int)= 0.00009180 Iteration 3 RMS(Cart)= 0.00008539 RMS(Int)= 0.00003022 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85204 -0.00083 0.00000 -0.00160 -0.00160 2.85044 R2 2.85383 0.00065 0.00000 -0.00008 -0.00008 2.85375 R3 2.06706 -0.00039 0.00000 -0.00114 -0.00114 2.06592 R4 2.05825 0.00019 0.00000 0.00032 0.00032 2.05858 R5 2.64490 -0.00040 0.00000 -0.00152 -0.00152 2.64339 R6 2.64957 -0.00030 0.00000 -0.00047 -0.00047 2.64911 R7 2.61917 0.00038 0.00000 0.00217 0.00217 2.62134 R8 2.04704 0.00002 0.00000 0.00014 0.00014 2.04718 R9 2.63062 -0.00074 0.00000 -0.00359 -0.00359 2.62703 R10 2.04160 -0.00009 0.00000 -0.00069 -0.00069 2.04091 R11 2.63395 -0.00032 0.00000 -0.00061 -0.00061 2.63334 R12 2.75041 0.00045 0.00000 0.00007 0.00007 2.75047 R13 2.61565 -0.00001 0.00000 0.00026 0.00026 2.61591 R14 2.04106 0.00006 0.00000 0.00072 0.00072 2.04178 R15 2.04852 -0.00045 0.00000 -0.00102 -0.00102 2.04751 R16 2.31042 0.00509 0.00000 0.02895 0.02895 2.33937 R17 2.36991 -0.02165 0.00000 -0.05699 -0.05699 2.31292 R18 2.78030 -0.00018 0.00000 -0.00034 -0.00034 2.77996 R19 2.02564 -0.00129 0.00000 -0.00643 -0.00641 2.01924 R20 3.90857 0.00068 0.00000 0.01201 0.01201 3.92057 R21 3.89893 0.00007 0.00000 0.01154 0.01153 3.91046 R22 2.63343 -0.00013 0.00000 0.00014 0.00014 2.63357 R23 2.65086 -0.00020 0.00000 -0.00001 -0.00001 2.65085 R24 2.63602 0.00013 0.00000 0.00005 0.00005 2.63607 R25 2.04607 0.00001 0.00000 -0.00002 -0.00002 2.04606 R26 2.63401 -0.00009 0.00000 -0.00037 -0.00037 2.63364 R27 2.04282 -0.00006 0.00000 -0.00012 -0.00012 2.04270 R28 2.64434 0.00039 0.00000 0.00048 0.00048 2.64482 R29 2.58057 0.00141 0.00000 0.00352 0.00352 2.58409 R30 2.61358 -0.00005 0.00000 -0.00001 -0.00001 2.61357 R31 2.04772 -0.00003 0.00000 -0.00010 -0.00010 2.04762 R32 2.04870 -0.00005 0.00000 -0.00022 -0.00022 2.04847 R33 2.69586 0.00010 0.00000 0.00027 0.00027 2.69613 R34 2.05492 0.00002 0.00000 0.00009 0.00009 2.05501 R35 2.06569 0.00001 0.00000 -0.00015 -0.00015 2.06554 R36 2.06577 -0.00010 0.00000 -0.00010 -0.00010 2.06567 R37 4.18809 -0.00031 0.00000 -0.01122 -0.01122 4.17687 R38 1.82693 -0.00068 0.00000 -0.00225 -0.00225 1.82468 R39 1.82629 -0.00014 0.00000 -0.00041 -0.00041 1.82587 A1 1.99937 -0.00083 0.00000 -0.00483 -0.00484 1.99454 A2 1.89171 0.00004 0.00000 0.00097 0.00098 1.89269 A3 1.90442 0.00020 0.00000 0.00041 0.00040 1.90482 A4 1.88343 0.00054 0.00000 0.00212 0.00212 1.88555 A5 1.90372 0.00013 0.00000 -0.00153 -0.00154 1.90218 A6 1.87745 -0.00004 0.00000 0.00341 0.00341 1.88086 A7 2.10444 0.00020 0.00000 0.00120 0.00120 2.10563 A8 2.10813 -0.00015 0.00000 -0.00124 -0.00124 2.10689 A9 2.07040 -0.00004 0.00000 0.00010 0.00010 2.07049 A10 2.11585 -0.00010 0.00000 -0.00001 -0.00002 2.11583 A11 2.08720 0.00010 0.00000 0.00104 0.00104 2.08823 A12 2.08013 0.00000 0.00000 -0.00101 -0.00101 2.07912 A13 2.07209 0.00006 0.00000 -0.00017 -0.00017 2.07192 A14 2.11481 -0.00004 0.00000 0.00014 0.00014 2.11495 A15 2.09626 -0.00002 0.00000 0.00004 0.00003 2.09630 A16 2.12030 0.00006 0.00000 0.00034 0.00033 2.12063 A17 2.07637 0.00011 0.00000 0.00571 0.00571 2.08208 A18 2.08652 -0.00017 0.00000 -0.00604 -0.00604 2.08048 A19 2.07554 -0.00005 0.00000 0.00049 0.00048 2.07602 A20 2.09170 0.00008 0.00000 0.00147 0.00147 2.09318 A21 2.11592 -0.00003 0.00000 -0.00194 -0.00194 2.11398 A22 2.11213 0.00007 0.00000 -0.00068 -0.00068 2.11145 A23 2.05815 0.00036 0.00000 0.00396 0.00396 2.06211 A24 2.11282 -0.00043 0.00000 -0.00326 -0.00326 2.10956 A25 2.07531 0.00045 0.00000 -0.01145 -0.01145 2.06386 A26 2.05704 0.00138 0.00000 0.01396 0.01396 2.07100 A27 2.15083 -0.00184 0.00000 -0.00251 -0.00251 2.14832 A28 2.12841 -0.00026 0.00000 -0.00309 -0.00310 2.12531 A29 2.09492 0.00037 0.00000 0.00328 0.00320 2.09811 A30 1.58509 0.00154 0.00000 0.01849 0.01849 1.60358 A31 1.64611 -0.00016 0.00000 0.00697 0.00698 1.65309 A32 2.05985 -0.00011 0.00000 -0.00016 -0.00010 2.05975 A33 1.64790 -0.00076 0.00000 -0.00369 -0.00366 1.64424 A34 1.60672 -0.00012 0.00000 -0.00416 -0.00415 1.60257 A35 1.47397 -0.00055 0.00000 -0.00786 -0.00788 1.46609 A36 2.14331 -0.00022 0.00000 -0.00129 -0.00129 2.14203 A37 2.08843 0.00022 0.00000 0.00146 0.00146 2.08989 A38 2.05143 0.00000 0.00000 -0.00017 -0.00017 2.05126 A39 2.12478 0.00009 0.00000 0.00027 0.00027 2.12505 A40 2.09697 -0.00002 0.00000 0.00016 0.00016 2.09713 A41 2.06140 -0.00007 0.00000 -0.00041 -0.00041 2.06099 A42 2.08953 0.00005 0.00000 0.00007 0.00007 2.08960 A43 2.08066 -0.00009 0.00000 -0.00038 -0.00038 2.08028 A44 2.11299 0.00004 0.00000 0.00031 0.00031 2.11330 A45 2.08273 -0.00027 0.00000 -0.00037 -0.00037 2.08235 A46 2.17616 0.00001 0.00000 -0.00081 -0.00081 2.17535 A47 2.02429 0.00026 0.00000 0.00119 0.00119 2.02548 A48 2.09678 0.00014 0.00000 0.00041 0.00041 2.09719 A49 2.07584 -0.00006 0.00000 0.00001 0.00001 2.07585 A50 2.11057 -0.00008 0.00000 -0.00041 -0.00041 2.11015 A51 2.12110 -0.00002 0.00000 -0.00020 -0.00020 2.12090 A52 2.08174 0.00001 0.00000 0.00023 0.00023 2.08197 A53 2.08034 0.00001 0.00000 -0.00002 -0.00002 2.08031 A54 2.06211 0.00044 0.00000 0.00021 0.00021 2.06232 A55 1.84848 -0.00000 0.00000 -0.00027 -0.00027 1.84821 A56 1.94039 0.00000 0.00000 0.00034 0.00034 1.94073 A57 1.94123 0.00002 0.00000 -0.00019 -0.00019 1.94103 A58 1.91055 0.00002 0.00000 -0.00021 -0.00021 1.91034 A59 1.91074 -0.00008 0.00000 -0.00024 -0.00024 1.91050 A60 1.91133 0.00004 0.00000 0.00054 0.00054 1.91186 A61 1.79510 0.00001 0.00000 -0.00945 -0.00945 1.78565 A62 1.82407 -0.00069 0.00000 -0.02922 -0.02942 1.79465 A63 1.63383 -0.00053 0.00000 0.00699 0.00727 1.64110 A64 3.23120 0.00138 0.00000 0.02546 0.02546 3.25666 A65 2.95209 0.00023 0.00000 -0.00608 -0.00607 2.94603 D1 2.20083 -0.00023 0.00000 0.00693 0.00693 2.20776 D2 -0.96364 -0.00019 0.00000 0.01001 0.01001 -0.95363 D3 -1.97845 -0.00005 0.00000 0.00718 0.00718 -1.97127 D4 1.14027 -0.00001 0.00000 0.01026 0.01026 1.15053 D5 0.06122 0.00003 0.00000 0.01202 0.01202 0.07324 D6 -3.10325 0.00007 0.00000 0.01510 0.01510 -3.08815 D7 -2.99183 0.00003 0.00000 -0.02616 -0.02616 -3.01799 D8 0.15350 -0.00026 0.00000 -0.03466 -0.03467 0.11882 D9 1.62070 -0.00002 0.00000 -0.03317 -0.03316 1.58753 D10 -1.33140 -0.00026 0.00000 -0.02709 -0.02710 -1.35849 D11 1.18287 0.00012 0.00000 -0.02580 -0.02580 1.15707 D12 -1.95499 -0.00017 0.00000 -0.03430 -0.03431 -1.98930 D13 -0.48779 0.00007 0.00000 -0.03282 -0.03280 -0.52060 D14 2.84330 -0.00016 0.00000 -0.02673 -0.02674 2.81656 D15 -0.85184 -0.00020 0.00000 -0.03019 -0.03019 -0.88202 D16 2.29348 -0.00049 0.00000 -0.03869 -0.03870 2.25478 D17 -2.52250 -0.00025 0.00000 -0.03720 -0.03719 -2.55969 D18 0.80859 -0.00048 0.00000 -0.03112 -0.03112 0.77747 D19 3.12537 -0.00000 0.00000 -0.00047 -0.00046 3.12491 D20 -0.02142 0.00003 0.00000 0.00283 0.00283 -0.01859 D21 0.00617 -0.00005 0.00000 -0.00346 -0.00346 0.00271 D22 -3.14063 -0.00001 0.00000 -0.00017 -0.00017 -3.14079 D23 -3.13162 0.00009 0.00000 0.00377 0.00377 -3.12785 D24 -0.00332 0.00012 0.00000 0.00572 0.00572 0.00240 D25 -0.01247 0.00013 0.00000 0.00680 0.00680 -0.00567 D26 3.11584 0.00016 0.00000 0.00875 0.00875 3.12459 D27 0.00150 0.00000 0.00000 0.00104 0.00104 0.00254 D28 3.13709 0.00003 0.00000 0.00267 0.00267 3.13976 D29 -3.13491 -0.00004 0.00000 -0.00225 -0.00224 -3.13716 D30 0.00068 -0.00001 0.00000 -0.00062 -0.00062 0.00006 D31 -0.00321 -0.00004 0.00000 -0.00185 -0.00185 -0.00506 D32 3.13975 -0.00003 0.00000 -0.00259 -0.00259 3.13716 D33 -3.13887 -0.00007 0.00000 -0.00346 -0.00346 3.14086 D34 0.00409 -0.00007 0.00000 -0.00420 -0.00420 -0.00011 D35 -0.00291 0.00013 0.00000 0.00510 0.00510 0.00219 D36 -3.13687 0.00002 0.00000 0.00170 0.00170 -3.13517 D37 3.13731 0.00012 0.00000 0.00585 0.00585 -3.14003 D38 0.00335 0.00002 0.00000 0.00246 0.00245 0.00580 D39 0.02001 -0.00001 0.00000 -0.01166 -0.01166 0.00835 D40 -3.12118 -0.00007 0.00000 -0.01209 -0.01209 -3.13327 D41 -3.12024 -0.00000 0.00000 -0.01240 -0.01240 -3.13264 D42 0.02175 -0.00007 0.00000 -0.01282 -0.01282 0.00893 D43 0.01087 -0.00017 0.00000 -0.00759 -0.00759 0.00327 D44 -3.11702 -0.00021 0.00000 -0.00966 -0.00965 -3.12667 D45 -3.13847 -0.00007 0.00000 -0.00413 -0.00414 3.14058 D46 0.01683 -0.00010 0.00000 -0.00620 -0.00620 0.01063 D47 -0.01373 -0.00049 0.00000 -0.00951 -0.00950 -0.02322 D48 3.12322 -0.00050 0.00000 -0.00890 -0.00889 3.11433 D49 3.12421 -0.00020 0.00000 -0.00116 -0.00116 3.12305 D50 -0.02203 -0.00021 0.00000 -0.00055 -0.00055 -0.02258 D51 1.62219 0.00082 0.00000 0.00970 0.00971 1.63189 D52 -1.52405 0.00082 0.00000 0.01031 0.01032 -1.51373 D53 -1.69590 -0.00019 0.00000 -0.01479 -0.01480 -1.71071 D54 1.44104 -0.00020 0.00000 -0.01418 -0.01419 1.42685 D55 -2.70778 -0.00109 0.00000 -0.22782 -0.22777 -2.93555 D56 1.44376 -0.00093 0.00000 -0.22632 -0.22629 1.21747 D57 -0.61169 -0.00086 0.00000 -0.22614 -0.22622 -0.83790 D58 0.86319 0.00048 0.00000 -0.07196 -0.07184 0.79135 D59 2.99699 0.00020 0.00000 -0.07491 -0.07482 2.92217 D60 -3.14032 0.00003 0.00000 0.00180 0.00180 -3.13852 D61 -0.00719 0.00006 0.00000 0.00453 0.00453 -0.00267 D62 0.00582 0.00004 0.00000 0.00120 0.00120 0.00702 D63 3.13896 0.00007 0.00000 0.00392 0.00392 -3.14031 D64 3.14013 -0.00003 0.00000 -0.00150 -0.00150 3.13863 D65 -0.00212 0.00006 0.00000 0.00179 0.00179 -0.00033 D66 -0.00587 -0.00004 0.00000 -0.00093 -0.00093 -0.00680 D67 3.13507 0.00005 0.00000 0.00237 0.00237 3.13743 D68 -0.00269 -0.00003 0.00000 -0.00066 -0.00066 -0.00335 D69 3.13831 -0.00002 0.00000 0.00111 0.00111 3.13942 D70 -3.13599 -0.00005 0.00000 -0.00333 -0.00333 -3.13932 D71 0.00501 -0.00004 0.00000 -0.00156 -0.00156 0.00345 D72 -0.00061 0.00001 0.00000 -0.00019 -0.00019 -0.00081 D73 -3.13819 -0.00005 0.00000 -0.00244 -0.00244 -3.14063 D74 3.14159 0.00000 0.00000 -0.00200 -0.00200 3.13959 D75 0.00401 -0.00006 0.00000 -0.00424 -0.00424 -0.00023 D76 0.00055 -0.00001 0.00000 0.00046 0.00046 0.00101 D77 -3.13927 -0.00002 0.00000 -0.00006 -0.00006 -3.13933 D78 3.13848 0.00004 0.00000 0.00251 0.00251 3.14099 D79 -0.00135 0.00003 0.00000 0.00199 0.00199 0.00064 D80 -0.01586 0.00021 0.00000 0.00965 0.00965 -0.00620 D81 3.12963 0.00015 0.00000 0.00748 0.00748 3.13710 D82 0.00278 0.00002 0.00000 0.00011 0.00011 0.00290 D83 -3.13815 -0.00007 0.00000 -0.00318 -0.00318 -3.14133 D84 -3.14061 0.00004 0.00000 0.00064 0.00064 -3.13997 D85 0.00163 -0.00005 0.00000 -0.00265 -0.00265 -0.00101 D86 3.13661 0.00007 0.00000 -0.00299 -0.00299 3.13362 D87 -1.07279 0.00009 0.00000 -0.00323 -0.00323 -1.07602 D88 1.06214 0.00016 0.00000 -0.00244 -0.00244 1.05970 D89 -1.99019 0.00025 0.00000 0.07768 0.07778 -1.91241 Item Value Threshold Converged? Maximum Force 0.021649 0.000450 NO RMS Force 0.001645 0.000300 NO Maximum Displacement 0.338440 0.001800 NO RMS Displacement 0.039076 0.001200 NO Predicted change in Energy=-1.354428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020316 0.026308 -0.036292 2 6 0 0.060975 0.001754 1.471348 3 6 0 1.193147 0.447509 2.161409 4 6 0 1.236181 0.448640 3.547895 5 6 0 0.126962 -0.007443 4.250873 6 6 0 -1.017604 -0.455391 3.594242 7 6 0 -1.043091 -0.445756 2.210232 8 1 0 -1.921834 -0.774183 1.668102 9 1 0 -1.867545 -0.798931 4.166063 10 7 0 0.160521 -0.017012 5.705943 11 8 0 1.182402 0.393771 6.271199 12 8 0 -0.819078 -0.429209 6.313001 13 1 0 2.111372 0.791407 4.079837 14 1 0 2.055391 0.797609 1.606841 15 6 0 -0.333556 -1.298183 -0.669555 16 6 0 -0.271136 -1.502076 -2.125113 17 6 0 0.088761 -0.489976 -3.012983 18 6 0 0.137824 -0.704849 -4.390407 19 6 0 -0.175211 -1.961484 -4.905361 20 6 0 -0.534104 -2.991371 -4.028237 21 6 0 -0.577573 -2.759830 -2.665407 22 1 0 -0.857325 -3.568814 -2.000314 23 1 0 -0.774233 -3.966563 -4.434963 24 8 0 -0.158895 -2.282938 -6.234383 25 6 0 0.195400 -1.264930 -7.169099 26 1 0 0.152494 -1.733007 -8.149733 27 1 0 -0.510842 -0.431505 -7.132308 28 1 0 1.207546 -0.894847 -6.986118 29 1 0 0.420459 0.110460 -5.041440 30 1 0 0.334996 0.496930 -2.641934 31 1 0 -0.635442 -2.122119 -0.059834 32 1 0 -0.725377 0.761525 -0.350241 33 1 0 0.988454 0.352537 -0.414410 34 8 0 -2.356205 -0.836477 -0.667108 35 1 0 -2.761712 -1.686742 -0.879148 36 8 0 1.547373 -2.120036 -0.407322 37 1 0 1.760955 -1.880484 0.504029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508388 0.000000 3 C 2.526427 1.398819 0.000000 4 C 3.808293 2.427522 1.387154 0.000000 5 C 4.288624 2.780323 2.389475 1.390165 0.000000 6 C 3.806585 2.424663 2.784898 2.428779 1.393503 7 C 2.529930 1.401847 2.408540 2.790048 2.392772 8 H 2.705123 2.138299 3.382158 3.873238 3.384694 9 H 4.680259 3.409073 3.865241 3.401717 2.147487 10 N 5.744110 4.235806 3.720997 2.455818 1.455488 11 O 6.424167 4.944679 4.110156 2.724388 2.314443 12 O 6.420716 4.939820 4.696105 3.555351 2.307650 13 H 4.679788 3.410556 2.154476 1.080005 2.145996 14 H 2.726963 2.151613 1.083319 2.135551 3.370142 15 C 1.510139 2.535539 3.659593 4.827251 5.107710 16 C 2.604625 3.912331 4.931458 6.185493 6.560915 17 C 3.021907 4.511297 5.373349 6.726270 7.279966 18 C 4.416641 5.904690 6.735572 8.096516 8.669384 19 C 5.262829 6.676264 7.590447 8.902711 9.367294 20 C 5.034817 6.289543 7.288416 8.506783 8.825219 21 C 3.877148 5.014662 6.059755 7.224203 7.477094 22 H 4.189575 5.064057 6.136386 7.162774 7.261510 23 H 5.993549 7.164470 8.177209 9.341403 9.588041 24 O 6.616726 8.040302 8.931555 10.251864 10.733134 25 C 7.250854 8.733836 9.538676 10.902913 11.489200 26 H 8.303047 9.776655 10.590433 11.948576 12.520114 27 H 7.130579 8.633515 9.489437 10.857877 11.408919 28 H 7.110423 8.581797 9.245505 10.619379 11.323652 29 H 5.021823 6.523607 7.252012 8.634608 9.297694 30 H 2.666435 4.152032 4.879648 6.255274 6.914366 31 H 2.246399 2.709308 3.857544 4.809104 4.861615 32 H 1.093237 2.124568 3.176118 4.375051 4.742156 33 H 1.089353 2.130575 2.585684 3.971205 4.757796 34 O 2.605796 3.334424 4.716676 5.685333 5.571351 35 H 3.374111 4.042699 5.425949 6.335749 6.122221 36 O 2.660142 3.200121 3.649129 4.726381 5.308427 37 H 2.637732 2.714491 2.913566 3.868505 4.496338 6 7 8 9 10 6 C 0.000000 7 C 1.384279 0.000000 8 H 2.151575 1.083493 0.000000 9 H 1.080462 2.151682 2.498673 0.000000 10 N 2.457526 3.721894 4.605829 2.663771 0.000000 11 O 3.567520 4.706281 5.673526 3.893111 1.237941 12 O 2.726123 4.108914 4.786456 2.417709 1.223945 13 H 3.403057 3.869965 4.953210 4.285836 2.665254 14 H 3.868213 3.392731 4.276985 4.948534 4.588766 15 C 4.399794 3.085975 2.874343 5.097606 6.521693 16 C 5.862063 4.528459 4.200371 6.528540 7.982304 17 C 6.699303 5.344625 5.102532 7.447234 8.732040 18 C 8.071671 6.710449 6.399417 8.788831 10.119778 19 C 8.673015 7.326821 6.904404 9.300874 10.793213 20 C 8.047804 6.757049 6.268173 8.586700 10.202135 21 C 6.684854 5.416964 4.952690 7.223444 8.840098 22 H 6.404542 5.245636 4.732908 6.834984 8.546210 23 H 8.766739 7.525091 6.982528 9.230758 10.922944 24 O 10.033901 8.687264 8.236113 10.643826 12.157624 25 C 10.861687 9.496144 9.100530 11.530777 12.935425 26 H 11.871073 10.507869 10.080281 12.515267 13.961535 27 H 10.738541 9.357700 8.919392 11.385466 12.862473 28 H 10.820740 9.478391 9.203429 11.568774 12.765392 29 H 8.772868 7.418766 7.161486 9.531006 10.751281 30 H 6.451847 5.131402 5.028461 7.271813 8.365501 31 H 4.034390 2.851240 2.541161 4.596424 6.189444 32 H 4.138264 2.848594 2.804214 4.912899 6.169951 33 H 4.554811 3.413677 3.751817 5.519361 6.187145 34 O 4.482877 3.186850 2.376082 4.857957 6.900812 35 H 4.956748 3.746728 2.833133 5.200182 7.395327 36 O 5.036136 4.045405 4.260763 5.858570 6.611964 37 H 4.393256 3.582213 4.017699 5.267473 5.752723 11 12 13 14 15 11 O 0.000000 12 O 2.164478 0.000000 13 H 2.413125 3.881297 0.000000 14 H 4.762503 5.649389 2.473637 0.000000 15 C 7.303075 7.053151 5.735920 3.909142 0.000000 16 C 8.729551 8.523676 7.031202 4.962737 1.471094 17 C 9.390054 9.370264 7.486054 5.183463 2.514598 18 C 10.768842 10.749632 8.824891 6.473131 3.797234 19 C 11.502427 11.340814 9.671641 7.415993 4.290348 20 C 10.976519 10.657724 9.329995 7.267458 3.766676 21 C 9.638758 9.279113 8.083318 6.151421 2.485836 22 H 9.395771 8.886495 8.049405 6.368763 2.683472 23 H 11.724456 11.315194 10.171864 8.198019 4.636027 24 O 12.858983 12.700747 10.999492 8.710776 5.653986 25 C 13.578184 13.546019 11.594742 9.204931 6.521117 26 H 14.613254 14.553849 12.640105 10.257474 7.508554 27 H 13.535220 13.448842 11.579452 9.190702 6.523016 28 H 13.319821 13.460705 11.230124 8.798988 6.514341 29 H 11.341809 11.434641 9.301643 6.880757 4.654695 30 H 8.953920 9.076369 6.958766 4.593719 2.749485 31 H 7.050975 6.596415 5.759383 4.306182 1.068534 32 H 6.900604 6.769448 5.260573 3.400609 2.120821 33 H 6.688549 7.009733 4.653150 2.328497 2.130184 34 O 7.885135 7.158949 6.718834 5.225252 2.074678 35 H 8.426864 7.555277 7.381036 5.962938 2.467965 36 O 7.145283 7.322686 5.378586 3.581562 2.069324 37 H 6.226332 6.519734 4.477521 2.911198 2.470496 16 17 18 19 20 16 C 0.000000 17 C 1.393623 0.000000 18 C 2.436058 1.394946 0.000000 19 C 2.819580 2.411661 1.393664 0.000000 20 C 2.430850 2.770500 2.410568 1.399577 0.000000 21 C 1.402771 2.391034 2.776754 2.411771 1.383042 22 H 2.151882 3.376362 3.860721 3.389408 2.133163 23 H 3.414998 3.854016 3.387125 2.144864 1.083554 24 O 4.184309 3.695059 2.445129 1.367442 2.347283 25 C 5.071064 4.229093 2.835161 2.397301 3.657566 26 H 6.043909 5.285394 3.897417 3.268875 4.363671 27 H 5.125972 4.163145 2.830814 2.722642 4.023520 28 H 5.117088 4.147457 2.813915 2.716483 4.022165 29 H 3.403460 2.141304 1.080951 2.160160 3.399871 30 H 2.151866 1.082726 2.130800 3.380416 3.852975 31 H 2.186904 3.451007 4.621738 4.869984 4.063753 32 H 2.912112 3.052749 4.383870 5.335408 5.258181 33 H 2.820046 2.876084 4.201213 5.184346 5.153605 34 O 2.629889 3.406031 4.483354 4.897465 4.388713 35 H 2.790968 3.756421 4.658366 4.793315 4.071985 36 O 2.576753 3.402075 4.455844 4.819210 4.266473 37 H 3.344394 4.135109 5.288873 5.746024 5.200269 21 22 23 24 25 21 C 0.000000 22 H 1.084005 0.000000 23 H 2.150862 2.468325 0.000000 24 O 3.624955 4.479801 2.539910 0.000000 25 C 4.807853 5.756080 3.964153 1.426731 0.000000 26 H 5.627183 6.496559 4.432506 2.016917 1.087465 27 H 5.037733 6.024958 4.454400 2.087568 1.093036 28 H 5.033224 6.022627 4.457721 2.087837 1.093108 29 H 3.857481 4.941481 4.291529 2.736260 2.543479 30 H 3.382280 4.285275 4.936408 4.569167 4.859925 31 H 2.683102 2.430560 4.750052 6.194999 7.208795 32 H 4.216845 4.635945 6.248373 6.649269 7.172948 33 H 4.148042 4.615082 6.158453 6.491088 6.990777 34 O 3.294847 3.389653 5.147505 6.157513 6.997867 35 H 3.018726 2.902740 4.668135 5.984033 6.963184 36 O 3.166020 3.227872 5.002141 6.073922 6.948429 37 H 4.035752 3.997197 5.930645 7.018118 7.855366 26 27 28 29 30 26 H 0.000000 27 H 1.780190 0.000000 28 H 1.780351 1.785753 0.000000 29 H 3.623764 2.352185 2.326353 0.000000 30 H 5.944896 4.662714 4.644386 2.431932 0.000000 31 H 8.137488 7.272798 7.271603 5.560192 3.803736 32 H 8.235619 6.889541 7.107364 4.872799 2.538948 33 H 8.055032 6.927681 6.692631 4.668043 2.325880 34 O 7.942733 6.735590 7.254902 5.267004 3.594506 35 H 7.833017 6.763435 7.326472 5.539027 4.179168 36 O 7.876573 7.232760 6.700531 5.264988 3.648542 37 H 8.803209 8.097793 7.574961 6.042600 4.193154 31 32 33 34 35 31 H 0.000000 32 H 2.899625 0.000000 33 H 2.981054 1.763124 0.000000 34 O 2.232192 2.305128 3.558701 0.000000 35 H 2.319882 3.228066 4.293994 0.965581 0.000000 36 O 2.210302 3.670429 2.534967 4.117394 4.356441 37 H 2.473671 3.727176 2.535088 4.405964 4.733417 36 37 36 O 0.000000 37 H 0.966211 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.218538 -0.457752 -0.758016 2 6 0 1.699228 -0.329293 -0.500546 3 6 0 2.489515 -1.466135 -0.301219 4 6 0 3.855526 -1.363176 -0.083016 5 6 0 4.435105 -0.099770 -0.061807 6 6 0 3.676973 1.052572 -0.259779 7 6 0 2.315795 0.929507 -0.479503 8 1 0 1.699045 1.803725 -0.650732 9 1 0 4.154752 2.021529 -0.244001 10 7 0 5.866466 0.023295 0.171659 11 8 0 6.524574 -1.012306 0.335745 12 8 0 6.363121 1.141662 0.196752 13 1 0 4.464651 -2.241358 0.072459 14 1 0 2.030223 -2.447177 -0.314943 15 6 0 -0.646532 0.359956 0.171247 16 6 0 -2.112852 0.241566 0.169156 17 6 0 -2.799256 -0.604321 -0.700046 18 6 0 -4.190990 -0.698018 -0.686943 19 6 0 -4.926566 0.066191 0.217055 20 6 0 -4.253817 0.917656 1.100929 21 6 0 -2.873370 0.997724 1.073370 22 1 0 -2.368373 1.662165 1.765152 23 1 0 -4.831560 1.507467 1.802660 24 8 0 -6.290249 0.052319 0.317427 25 6 0 -7.021890 -0.795854 -0.566239 26 1 0 -8.070056 -0.658289 -0.311282 27 1 0 -6.860799 -0.512578 -1.609566 28 1 0 -6.747407 -1.844541 -0.425535 29 1 0 -4.680959 -1.366304 -1.381046 30 1 0 -2.254399 -1.208270 -1.414659 31 1 0 -0.199294 1.044988 0.858615 32 1 0 0.016119 -0.133109 -1.782125 33 1 0 -0.068156 -1.505708 -0.678731 34 8 0 -0.622861 1.981316 -1.122940 35 1 0 -0.992026 2.686470 -0.576294 36 8 0 -0.476801 -0.953384 1.761351 37 1 0 0.468261 -1.154041 1.773871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1721508 0.0975528 0.0953246 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.6424286748 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.47D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 -0.002324 0.000127 -0.000264 Ang= -0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23789568. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 894. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2293 453. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2649 1535. Error on total polarization charges = 0.02531 SCF Done: E(RB3LYP) = -1012.37278372 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000355132 -0.000126873 -0.000078421 2 6 -0.000214413 -0.000169077 0.000213885 3 6 0.000037027 0.000041398 0.000131436 4 6 0.000217580 -0.000009454 -0.000290280 5 6 -0.000432833 -0.000152835 -0.001711380 6 6 0.000095937 -0.000053975 -0.000026244 7 6 -0.000157768 0.000333189 0.000239538 8 1 0.000019015 -0.000086436 -0.000304520 9 1 0.000041555 0.000008518 -0.000015895 10 7 0.010491349 0.004405221 0.001125069 11 8 -0.004570654 -0.001868435 -0.002519879 12 8 -0.005707224 -0.002392049 0.003334515 13 1 0.000041546 -0.000007920 0.000010506 14 1 0.000013366 0.000056879 0.000003329 15 6 0.000564930 -0.000173424 -0.001165283 16 6 -0.000384460 -0.000237501 -0.000028181 17 6 0.000093082 -0.000003583 -0.000146788 18 6 0.000002645 0.000000249 0.000093853 19 6 0.000004848 -0.000029865 -0.000025634 20 6 0.000013636 0.000044157 -0.000098917 21 6 0.000012742 0.000070695 -0.000011900 22 1 0.000044335 -0.000083687 0.000007400 23 1 0.000005923 -0.000016564 -0.000004089 24 8 -0.000001567 0.000004241 0.000006317 25 6 0.000078909 -0.000086358 0.000030156 26 1 -0.000000048 0.000002297 -0.000002513 27 1 -0.000003397 0.000058383 0.000053739 28 1 -0.000028365 -0.000051179 -0.000088633 29 1 -0.000048583 0.000017675 0.000022638 30 1 -0.000021473 0.000011635 -0.000008597 31 1 -0.000099611 -0.000249122 0.000841015 32 1 -0.000067017 0.000175478 -0.000242361 33 1 -0.000090038 0.000115325 -0.000050471 34 8 0.000244785 0.000254354 0.001468510 35 1 0.000169912 0.000021170 -0.001104111 36 8 -0.000082106 0.000892199 0.000191010 37 1 0.000071568 -0.000714727 0.000151180 ------------------------------------------------------------------- Cartesian Forces: Max 0.010491349 RMS 0.001416059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007024443 RMS 0.000677022 Search for a saddle point. Step number 31 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03611 -0.00414 0.00163 0.00400 0.00559 Eigenvalues --- 0.00623 0.00921 0.01301 0.01359 0.01450 Eigenvalues --- 0.01591 0.01712 0.01779 0.01840 0.01900 Eigenvalues --- 0.02093 0.02186 0.02262 0.02404 0.02482 Eigenvalues --- 0.02591 0.02604 0.02714 0.02731 0.02857 Eigenvalues --- 0.03146 0.03189 0.03288 0.03697 0.04061 Eigenvalues --- 0.04174 0.04489 0.04903 0.05937 0.07314 Eigenvalues --- 0.07830 0.08505 0.08795 0.08865 0.09045 Eigenvalues --- 0.10169 0.10776 0.10832 0.11087 0.11559 Eigenvalues --- 0.11808 0.11839 0.12101 0.12331 0.12710 Eigenvalues --- 0.13648 0.14737 0.15891 0.17692 0.18214 Eigenvalues --- 0.18567 0.18770 0.19022 0.19171 0.19571 Eigenvalues --- 0.19633 0.20181 0.22214 0.22380 0.23642 Eigenvalues --- 0.23982 0.27115 0.27462 0.29362 0.29709 Eigenvalues --- 0.31367 0.32483 0.32658 0.33187 0.33196 Eigenvalues --- 0.33278 0.33569 0.34002 0.34090 0.34523 Eigenvalues --- 0.34712 0.34922 0.34963 0.35304 0.35314 Eigenvalues --- 0.35630 0.36471 0.38260 0.38736 0.39261 Eigenvalues --- 0.40083 0.41289 0.42410 0.43405 0.44032 Eigenvalues --- 0.45152 0.46579 0.48004 0.48734 0.49474 Eigenvalues --- 0.49524 0.60406 0.91388 1.04479 2.06454 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D8 D16 1 -0.57807 0.51224 0.20742 -0.18555 -0.17948 D12 D49 D11 D15 D7 1 -0.17940 0.17863 0.17524 0.17516 0.16908 RFO step: Lambda0=3.372187261D-07 Lambda=-4.87960900D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04990302 RMS(Int)= 0.02556660 Iteration 2 RMS(Cart)= 0.02547733 RMS(Int)= 0.00263294 Iteration 3 RMS(Cart)= 0.00259507 RMS(Int)= 0.00006775 Iteration 4 RMS(Cart)= 0.00001366 RMS(Int)= 0.00006675 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85044 0.00019 0.00000 0.00112 0.00112 2.85156 R2 2.85375 -0.00001 0.00000 0.00002 0.00002 2.85377 R3 2.06592 0.00023 0.00000 0.00169 0.00169 2.06761 R4 2.05858 -0.00003 0.00000 -0.00004 -0.00004 2.05854 R5 2.64339 0.00008 0.00000 0.00147 0.00147 2.64485 R6 2.64911 -0.00009 0.00000 -0.00052 -0.00052 2.64859 R7 2.62134 -0.00017 0.00000 -0.00251 -0.00251 2.61883 R8 2.04718 0.00003 0.00000 0.00007 0.00007 2.04725 R9 2.62703 0.00024 0.00000 0.00347 0.00347 2.63050 R10 2.04091 0.00004 0.00000 0.00086 0.00086 2.04178 R11 2.63334 0.00008 0.00000 -0.00084 -0.00084 2.63250 R12 2.75047 0.00195 0.00000 -0.00341 -0.00341 2.74706 R13 2.61591 0.00008 0.00000 0.00120 0.00120 2.61711 R14 2.04178 -0.00005 0.00000 -0.00091 -0.00091 2.04086 R15 2.04751 0.00016 0.00000 0.00134 0.00134 2.04885 R16 2.33937 -0.00554 0.00000 -0.05072 -0.05072 2.28865 R17 2.31292 0.00702 0.00000 0.05832 0.05832 2.37124 R18 2.77996 0.00023 0.00000 0.00035 0.00035 2.78031 R19 2.01924 0.00069 0.00000 0.00702 0.00711 2.02634 R20 3.92057 -0.00034 0.00000 -0.02140 -0.02140 3.89917 R21 3.91046 -0.00005 0.00000 0.02115 0.02117 3.93162 R22 2.63357 0.00010 0.00000 0.00116 0.00116 2.63473 R23 2.65085 0.00004 0.00000 0.00029 0.00029 2.65114 R24 2.63607 -0.00003 0.00000 -0.00091 -0.00091 2.63516 R25 2.04606 0.00000 0.00000 0.00004 0.00004 2.04609 R26 2.63364 0.00004 0.00000 0.00070 0.00070 2.63434 R27 2.04270 -0.00001 0.00000 0.00008 0.00008 2.04278 R28 2.64482 -0.00008 0.00000 -0.00099 -0.00099 2.64383 R29 2.58409 0.00002 0.00000 -0.00117 -0.00117 2.58292 R30 2.61357 0.00005 0.00000 0.00070 0.00070 2.61427 R31 2.04762 0.00001 0.00000 0.00001 0.00001 2.04763 R32 2.04847 0.00005 0.00000 0.00037 0.00037 2.04884 R33 2.69613 -0.00003 0.00000 0.00031 0.00031 2.69644 R34 2.05501 0.00000 0.00000 0.00000 0.00000 2.05501 R35 2.06554 0.00005 0.00000 0.00004 0.00004 2.06558 R36 2.06567 -0.00006 0.00000 -0.00010 -0.00010 2.06557 R37 4.17687 0.00001 0.00000 0.00292 0.00286 4.17972 R38 1.82468 0.00015 0.00000 -0.00074 -0.00074 1.82394 R39 1.82587 -0.00002 0.00000 0.00029 0.00029 1.82616 A1 1.99454 0.00017 0.00000 0.00389 0.00389 1.99843 A2 1.89269 -0.00000 0.00000 0.00158 0.00157 1.89426 A3 1.90482 -0.00001 0.00000 -0.00074 -0.00074 1.90409 A4 1.88555 -0.00003 0.00000 -0.00024 -0.00025 1.88530 A5 1.90218 -0.00008 0.00000 -0.00110 -0.00110 1.90108 A6 1.88086 -0.00005 0.00000 -0.00384 -0.00384 1.87702 A7 2.10563 -0.00015 0.00000 -0.00422 -0.00423 2.10141 A8 2.10689 0.00008 0.00000 0.00337 0.00337 2.11026 A9 2.07049 0.00007 0.00000 0.00078 0.00078 2.07127 A10 2.11583 0.00002 0.00000 -0.00020 -0.00020 2.11563 A11 2.08823 0.00001 0.00000 -0.00014 -0.00014 2.08810 A12 2.07912 -0.00003 0.00000 0.00033 0.00033 2.07945 A13 2.07192 -0.00001 0.00000 0.00037 0.00036 2.07229 A14 2.11495 -0.00000 0.00000 -0.00087 -0.00087 2.11409 A15 2.09630 0.00002 0.00000 0.00051 0.00051 2.09681 A16 2.12063 -0.00006 0.00000 -0.00084 -0.00084 2.11979 A17 2.08208 -0.00007 0.00000 -0.00689 -0.00689 2.07519 A18 2.08048 0.00013 0.00000 0.00773 0.00773 2.08821 A19 2.07602 0.00003 0.00000 0.00073 0.00074 2.07676 A20 2.09318 -0.00003 0.00000 -0.00156 -0.00156 2.09162 A21 2.11398 -0.00000 0.00000 0.00083 0.00083 2.11481 A22 2.11145 -0.00006 0.00000 -0.00083 -0.00084 2.11061 A23 2.06211 -0.00023 0.00000 -0.00352 -0.00353 2.05858 A24 2.10956 0.00029 0.00000 0.00443 0.00442 2.11398 A25 2.06386 0.00015 0.00000 0.01578 0.01578 2.07964 A26 2.07100 -0.00027 0.00000 -0.01631 -0.01631 2.05468 A27 2.14832 0.00012 0.00000 0.00054 0.00054 2.14886 A28 2.12531 0.00001 0.00000 0.00242 0.00242 2.12773 A29 2.09811 -0.00002 0.00000 -0.00268 -0.00281 2.09531 A30 1.60358 -0.00052 0.00000 -0.00366 -0.00368 1.59990 A31 1.65309 0.00008 0.00000 -0.00608 -0.00608 1.64701 A32 2.05975 0.00002 0.00000 0.00022 0.00031 2.06006 A33 1.64424 0.00024 0.00000 0.00988 0.00988 1.65412 A34 1.60257 0.00018 0.00000 0.00724 0.00723 1.60980 A35 1.46609 0.00014 0.00000 0.00190 0.00189 1.46798 A36 2.14203 0.00009 0.00000 0.00024 0.00024 2.14227 A37 2.08989 0.00001 0.00000 0.00007 0.00007 2.08996 A38 2.05126 -0.00010 0.00000 -0.00030 -0.00030 2.05095 A39 2.12505 0.00003 0.00000 -0.00015 -0.00015 2.12490 A40 2.09713 -0.00001 0.00000 -0.00029 -0.00029 2.09683 A41 2.06099 -0.00002 0.00000 0.00045 0.00045 2.06144 A42 2.08960 0.00003 0.00000 0.00033 0.00033 2.08994 A43 2.08028 -0.00004 0.00000 -0.00002 -0.00002 2.08026 A44 2.11330 0.00001 0.00000 -0.00031 -0.00031 2.11299 A45 2.08235 -0.00004 0.00000 0.00006 0.00006 2.08241 A46 2.17535 0.00015 0.00000 0.00007 0.00007 2.17542 A47 2.02548 -0.00011 0.00000 -0.00012 -0.00012 2.02535 A48 2.09719 0.00003 0.00000 -0.00001 -0.00001 2.09717 A49 2.07585 -0.00002 0.00000 0.00017 0.00017 2.07601 A50 2.11015 -0.00002 0.00000 -0.00016 -0.00016 2.11000 A51 2.12090 0.00004 0.00000 0.00007 0.00007 2.12097 A52 2.08197 0.00002 0.00000 0.00068 0.00068 2.08265 A53 2.08031 -0.00006 0.00000 -0.00074 -0.00075 2.07957 A54 2.06232 0.00014 0.00000 0.00029 0.00029 2.06261 A55 1.84821 -0.00000 0.00000 -0.00006 -0.00006 1.84814 A56 1.94073 -0.00002 0.00000 -0.00002 -0.00002 1.94070 A57 1.94103 0.00005 0.00000 0.00014 0.00014 1.94118 A58 1.91034 0.00002 0.00000 0.00012 0.00012 1.91046 A59 1.91050 -0.00005 0.00000 -0.00032 -0.00032 1.91018 A60 1.91186 -0.00001 0.00000 0.00013 0.00013 1.91199 A61 1.78565 -0.00035 0.00000 -0.02078 -0.02078 1.76487 A62 1.79465 0.00037 0.00000 0.01528 0.01470 1.80934 A63 1.64110 0.00010 0.00000 -0.04297 -0.04232 1.59879 A64 3.25666 -0.00045 0.00000 -0.00974 -0.00976 3.24691 A65 2.94603 -0.00023 0.00000 -0.01469 -0.01467 2.93136 D1 2.20776 -0.00011 0.00000 0.03655 0.03655 2.24431 D2 -0.95363 -0.00012 0.00000 0.03245 0.03244 -0.92119 D3 -1.97127 -0.00003 0.00000 0.03993 0.03994 -1.93133 D4 1.15053 -0.00004 0.00000 0.03582 0.03583 1.18635 D5 0.07324 -0.00011 0.00000 0.03583 0.03583 0.10907 D6 -3.08815 -0.00012 0.00000 0.03172 0.03172 -3.05643 D7 -3.01799 -0.00014 0.00000 -0.03548 -0.03548 -3.05347 D8 0.11882 0.00005 0.00000 -0.04523 -0.04522 0.07360 D9 1.58753 -0.00010 0.00000 -0.04509 -0.04509 1.54244 D10 -1.35849 0.00013 0.00000 -0.03040 -0.03042 -1.38891 D11 1.15707 -0.00022 0.00000 -0.03984 -0.03984 1.11723 D12 -1.98930 -0.00003 0.00000 -0.04959 -0.04958 -2.03889 D13 -0.52060 -0.00018 0.00000 -0.04945 -0.04945 -0.57005 D14 2.81656 0.00005 0.00000 -0.03476 -0.03478 2.78178 D15 -0.88202 -0.00010 0.00000 -0.03457 -0.03457 -0.91659 D16 2.25478 0.00009 0.00000 -0.04432 -0.04431 2.21048 D17 -2.55969 -0.00006 0.00000 -0.04418 -0.04418 -2.60387 D18 0.77747 0.00017 0.00000 -0.02949 -0.02950 0.74796 D19 3.12491 0.00005 0.00000 0.00142 0.00142 3.12633 D20 -0.01859 0.00002 0.00000 -0.00155 -0.00155 -0.02014 D21 0.00271 0.00006 0.00000 0.00541 0.00541 0.00812 D22 -3.14079 0.00003 0.00000 0.00244 0.00244 -3.13835 D23 -3.12785 -0.00003 0.00000 0.00238 0.00240 -3.12546 D24 0.00240 0.00004 0.00000 0.00969 0.00968 0.01209 D25 -0.00567 -0.00004 0.00000 -0.00170 -0.00170 -0.00737 D26 3.12459 0.00003 0.00000 0.00560 0.00559 3.13018 D27 0.00254 -0.00005 0.00000 -0.00628 -0.00627 -0.00374 D28 3.13976 -0.00003 0.00000 -0.00428 -0.00428 3.13548 D29 -3.13716 -0.00002 0.00000 -0.00332 -0.00332 -3.14047 D30 0.00006 -0.00000 0.00000 -0.00132 -0.00132 -0.00126 D31 -0.00506 0.00003 0.00000 0.00349 0.00349 -0.00157 D32 3.13716 0.00004 0.00000 0.00372 0.00372 3.14088 D33 3.14086 0.00001 0.00000 0.00151 0.00152 -3.14081 D34 -0.00011 0.00002 0.00000 0.00175 0.00175 0.00164 D35 0.00219 -0.00001 0.00000 0.00010 0.00009 0.00228 D36 -3.13517 -0.00002 0.00000 -0.00030 -0.00030 -3.13547 D37 -3.14003 -0.00002 0.00000 -0.00014 -0.00014 -3.14017 D38 0.00580 -0.00002 0.00000 -0.00054 -0.00054 0.00526 D39 0.00835 -0.00004 0.00000 -0.02021 -0.02021 -0.01187 D40 -3.13327 -0.00000 0.00000 -0.01952 -0.01952 3.13039 D41 -3.13264 -0.00004 0.00000 -0.01998 -0.01998 3.13056 D42 0.00893 0.00000 0.00000 -0.01929 -0.01929 -0.01037 D43 0.00327 0.00002 0.00000 -0.00099 -0.00099 0.00228 D44 -3.12667 -0.00005 0.00000 -0.00845 -0.00846 -3.13513 D45 3.14058 0.00002 0.00000 -0.00060 -0.00060 3.13998 D46 0.01063 -0.00005 0.00000 -0.00805 -0.00806 0.00257 D47 -0.02322 0.00021 0.00000 -0.00447 -0.00447 -0.02770 D48 3.11433 0.00021 0.00000 0.00051 0.00051 3.11484 D49 3.12305 0.00003 0.00000 0.00508 0.00508 3.12814 D50 -0.02258 0.00003 0.00000 0.01007 0.01007 -0.01251 D51 1.63189 -0.00026 0.00000 -0.00229 -0.00228 1.62961 D52 -1.51373 -0.00026 0.00000 0.00269 0.00270 -1.51103 D53 -1.71071 0.00000 0.00000 -0.00208 -0.00209 -1.71280 D54 1.42685 0.00000 0.00000 0.00290 0.00289 1.42974 D55 -2.93555 -0.00066 0.00000 -0.39845 -0.39841 2.94923 D56 1.21747 -0.00064 0.00000 -0.40133 -0.40128 0.81619 D57 -0.83790 -0.00064 0.00000 -0.40082 -0.40090 -1.23880 D58 0.79135 0.00034 0.00000 0.12198 0.12213 0.91349 D59 2.92217 0.00038 0.00000 0.12472 0.12485 3.04702 D60 -3.13852 0.00002 0.00000 0.00429 0.00429 -3.13423 D61 -0.00267 -0.00001 0.00000 0.00585 0.00585 0.00319 D62 0.00702 0.00002 0.00000 -0.00059 -0.00059 0.00643 D63 -3.14031 -0.00001 0.00000 0.00098 0.00097 -3.13933 D64 3.13863 -0.00003 0.00000 -0.00578 -0.00578 3.13285 D65 -0.00033 -0.00003 0.00000 -0.00882 -0.00883 -0.00915 D66 -0.00680 -0.00003 0.00000 -0.00105 -0.00105 -0.00785 D67 3.13743 -0.00003 0.00000 -0.00410 -0.00410 3.13334 D68 -0.00335 -0.00001 0.00000 0.00215 0.00215 -0.00119 D69 3.13942 -0.00004 0.00000 0.00065 0.00065 3.14007 D70 -3.13932 0.00003 0.00000 0.00062 0.00062 -3.13870 D71 0.00345 -0.00001 0.00000 -0.00088 -0.00088 0.00257 D72 -0.00081 -0.00001 0.00000 -0.00206 -0.00206 -0.00287 D73 -3.14063 -0.00003 0.00000 -0.00112 -0.00112 3.14143 D74 3.13959 0.00003 0.00000 -0.00053 -0.00053 3.13906 D75 -0.00023 0.00000 0.00000 0.00041 0.00041 0.00017 D76 0.00101 -0.00000 0.00000 0.00047 0.00047 0.00148 D77 -3.13933 0.00000 0.00000 0.00166 0.00166 -3.13767 D78 3.14099 0.00002 0.00000 -0.00039 -0.00039 3.14059 D79 0.00064 0.00003 0.00000 0.00079 0.00079 0.00144 D80 -0.00620 0.00012 0.00000 -0.01329 -0.01329 -0.01950 D81 3.13710 0.00009 0.00000 -0.01238 -0.01238 3.12472 D82 0.00290 0.00002 0.00000 0.00112 0.00112 0.00402 D83 -3.14133 0.00002 0.00000 0.00416 0.00416 -3.13717 D84 -3.13997 0.00002 0.00000 -0.00009 -0.00009 -3.14006 D85 -0.00101 0.00002 0.00000 0.00295 0.00295 0.00194 D86 3.13362 0.00008 0.00000 0.01971 0.01971 -3.12986 D87 -1.07602 0.00010 0.00000 0.01980 0.01980 -1.05622 D88 1.05970 0.00011 0.00000 0.02005 0.02005 1.07975 D89 -1.91241 -0.00051 0.00000 -0.11485 -0.11484 -2.02725 Item Value Threshold Converged? Maximum Force 0.007024 0.000450 NO RMS Force 0.000677 0.000300 NO Maximum Displacement 0.544280 0.001800 NO RMS Displacement 0.064294 0.001200 NO Predicted change in Energy=-2.695881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071570 0.006747 -0.026483 2 6 0 0.082873 -0.007675 1.482386 3 6 0 1.195191 0.466922 2.186925 4 6 0 1.216493 0.478146 3.572542 5 6 0 0.102080 0.009783 4.262748 6 6 0 -1.023024 -0.463276 3.591210 7 6 0 -1.025654 -0.467584 2.206304 8 1 0 -1.885038 -0.822521 1.648648 9 1 0 -1.875605 -0.815374 4.152894 10 7 0 0.120892 0.019083 5.716280 11 8 0 1.108078 0.421485 6.291000 12 8 0 -0.899987 -0.396501 6.315979 13 1 0 2.078150 0.839643 4.115003 14 1 0 2.059355 0.828947 1.643028 15 6 0 -0.290894 -1.314000 -0.662723 16 6 0 -0.245578 -1.513808 -2.119666 17 6 0 0.100636 -0.498017 -3.009724 18 6 0 0.128530 -0.708081 -4.387993 19 6 0 -0.194705 -1.962476 -4.903108 20 6 0 -0.539904 -2.995375 -4.024868 21 6 0 -0.560728 -2.769480 -2.660182 22 1 0 -0.826575 -3.582721 -1.994256 23 1 0 -0.786514 -3.969012 -4.431453 24 8 0 -0.200135 -2.278472 -6.232891 25 6 0 0.124606 -1.253042 -7.170475 26 1 0 0.048300 -1.712885 -8.152973 27 1 0 -0.578601 -0.418927 -7.103178 28 1 0 1.142946 -0.886074 -7.018553 29 1 0 0.401591 0.109397 -5.040464 30 1 0 0.353733 0.487136 -2.638573 31 1 0 -0.579314 -2.144557 -0.048878 32 1 0 -0.653663 0.754266 -0.361706 33 1 0 1.051966 0.315448 -0.387281 34 8 0 -2.301710 -0.853820 -0.614953 35 1 0 -2.666606 -1.556313 -1.167168 36 8 0 1.602973 -2.137091 -0.409001 37 1 0 1.785039 -2.005627 0.530906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508980 0.000000 3 C 2.524571 1.399596 0.000000 4 C 3.806053 2.426905 1.385826 0.000000 5 C 4.289340 2.780483 2.390170 1.392001 0.000000 6 C 3.808774 2.424401 2.785277 2.429416 1.393057 7 C 2.532632 1.401572 2.409529 2.790741 2.393454 8 H 2.705930 2.136419 3.382338 3.874609 3.387460 9 H 4.683434 3.408756 3.865113 3.401627 2.145737 10 N 5.742988 4.234149 3.716319 2.450856 1.453684 11 O 6.415368 4.935382 4.105252 2.721210 2.301160 12 O 6.429102 4.947809 4.710028 3.573646 2.320552 13 H 4.676749 3.410242 2.153143 1.080462 2.148337 14 H 2.722970 2.152260 1.083358 2.134596 3.371185 15 C 1.510151 2.539228 3.674319 4.839573 5.115378 16 C 2.606547 3.918047 4.954374 6.205381 6.570951 17 C 3.025783 4.518828 5.397621 6.747166 7.290179 18 C 4.420068 5.912192 6.763722 8.121632 8.680516 19 C 5.265949 6.683774 7.622490 8.932231 9.380341 20 C 5.037234 6.296352 7.320138 8.536446 8.838987 21 C 3.878610 5.020225 6.087035 7.249306 7.489364 22 H 4.190833 5.069033 6.161933 7.187072 7.274516 23 H 5.995559 7.170879 8.210212 9.373002 9.602579 24 O 6.619332 8.047491 8.965345 10.283593 10.746436 25 C 7.254413 8.742122 9.574203 10.936253 11.502775 26 H 8.306475 9.785147 10.629224 11.985533 12.534776 27 H 7.119237 8.620823 9.499320 10.862693 11.394358 28 H 7.129799 8.611697 9.304523 10.678848 11.364582 29 H 5.025879 6.531681 7.279613 8.659325 9.308565 30 H 2.670843 4.159388 4.898355 6.270756 6.922385 31 H 2.247724 2.711001 3.868786 4.818524 4.867812 32 H 1.094130 2.126903 3.161699 4.364863 4.744573 33 H 1.089334 2.130541 2.582633 3.966577 4.755889 34 O 2.592167 3.286492 4.671530 5.629121 5.505995 35 H 3.352899 4.120443 5.500627 6.456186 6.293033 36 O 2.662247 3.228384 3.699459 4.779280 5.356024 37 H 2.701168 2.791862 3.033779 3.967860 4.562989 6 7 8 9 10 6 C 0.000000 7 C 1.384915 0.000000 8 H 2.155382 1.084205 0.000000 9 H 1.079979 2.152344 2.504274 0.000000 10 N 2.461126 3.724426 4.612774 2.669550 0.000000 11 O 3.551516 4.693400 5.661955 3.873459 1.211101 12 O 2.728363 4.112211 4.789134 2.409611 1.254808 13 H 3.404297 3.871121 4.955054 4.286338 2.658621 14 H 3.868632 3.393457 4.276168 4.948447 4.583111 15 C 4.399510 3.080196 2.850488 5.094124 6.529805 16 C 5.858510 4.518530 4.167240 6.518420 7.992878 17 C 6.695980 5.336329 5.074311 7.437025 8.741336 18 C 8.065587 6.698861 6.364636 8.773529 10.130408 19 C 8.665285 7.312245 6.861649 9.281834 10.807293 20 C 8.040496 6.741898 6.222497 8.568097 10.218296 21 C 6.679237 5.403478 4.910241 7.208706 8.854706 22 H 6.400544 5.233395 4.691461 6.822472 8.562889 23 H 8.758381 7.508462 6.933598 9.209916 10.940967 24 O 10.024223 8.670687 8.190076 10.621317 12.172285 25 C 10.851482 9.479664 9.055437 11.507001 12.949393 26 H 11.858967 10.488984 10.030071 12.487646 13.977166 27 H 10.703711 9.320337 8.857998 11.337484 12.845998 28 H 10.836848 9.485566 9.181127 11.572289 12.807806 29 H 8.767171 7.408480 7.130313 9.516231 10.760785 30 H 6.450499 5.127088 5.010744 7.265706 8.371192 31 H 4.034083 2.845576 2.516801 4.593689 6.197473 32 H 4.152636 2.868095 2.836206 4.933408 6.171090 33 H 4.554161 3.414136 3.750462 5.519294 6.181277 34 O 4.413544 3.120415 2.301844 4.787004 6.834873 35 H 5.151529 3.906196 3.012992 5.429340 7.591698 36 O 5.069439 4.066541 4.257726 5.887132 6.660685 37 H 4.430521 3.615595 4.014791 5.285433 5.810072 11 12 13 14 15 11 O 0.000000 12 O 2.168421 0.000000 13 H 2.418855 3.904055 0.000000 14 H 4.761786 5.665325 2.472070 0.000000 15 C 7.302280 7.065060 5.751279 3.928406 0.000000 16 C 8.735963 8.534444 7.057587 4.995906 1.471278 17 C 9.400208 9.379781 7.514096 5.219723 2.515460 18 C 10.783151 10.757786 8.859877 6.516422 3.797459 19 C 11.519053 11.349785 9.713088 7.464899 4.290763 20 C 10.991266 10.668502 9.371183 7.314822 3.767366 21 C 9.648360 9.290727 8.117425 6.191214 2.486177 22 H 9.403299 8.900416 8.081942 6.404783 2.684592 23 H 11.740398 11.326209 10.216231 8.247344 4.636599 24 O 12.878240 12.708492 11.045005 8.763073 5.653779 25 C 13.600830 13.552413 11.642925 9.260441 6.521288 26 H 14.639230 14.559626 12.694052 10.318279 7.508530 27 H 13.526093 13.423024 11.596979 9.220202 6.508717 28 H 13.373674 13.499001 11.305255 8.877167 6.529594 29 H 11.357755 11.441977 9.336310 6.923510 4.655128 30 H 8.961619 9.084967 6.979159 4.621480 2.750203 31 H 7.044567 6.608323 5.771090 4.320515 1.072295 32 H 6.890063 6.780591 5.245094 3.374166 2.121306 33 H 6.679359 7.017883 4.647408 2.323933 2.129376 34 O 7.806744 7.086028 6.665094 5.191249 2.063354 35 H 8.589773 7.775835 7.493641 5.993444 2.440736 36 O 7.188968 7.383754 5.436300 3.635449 2.080525 37 H 6.287116 6.577668 4.585546 3.057265 2.492507 16 17 18 19 20 16 C 0.000000 17 C 1.394238 0.000000 18 C 2.436076 1.394464 0.000000 19 C 2.819831 2.411798 1.394034 0.000000 20 C 2.431351 2.770849 2.410472 1.399052 0.000000 21 C 1.402922 2.391470 2.776648 2.411627 1.383412 22 H 2.152600 3.377321 3.860798 3.389082 2.133200 23 H 3.415406 3.854368 3.387162 2.144501 1.083558 24 O 4.183946 3.694494 2.444953 1.366823 2.346222 25 C 5.071066 4.228769 2.835349 2.397125 3.656793 26 H 6.043741 5.285041 3.897582 3.268481 4.362570 27 H 5.113225 4.150179 2.820616 2.714816 4.014420 28 H 5.130414 4.160254 2.824990 2.724529 4.030295 29 H 3.403628 2.140894 1.080995 2.160345 3.399625 30 H 2.152258 1.082745 2.130665 3.380755 3.853347 31 H 2.190294 3.455436 4.625196 4.872847 4.066195 32 H 2.898468 3.024761 4.354455 5.311842 5.243235 33 H 2.833894 2.905850 4.231554 5.209206 5.169878 34 O 2.631999 3.410687 4.490338 4.904779 4.395194 35 H 2.602006 3.488930 4.348103 4.498057 3.841902 36 O 2.594609 3.421599 4.477547 4.843463 4.289879 37 H 3.375029 4.200734 5.350068 5.783577 5.209611 21 22 23 24 25 21 C 0.000000 22 H 1.084202 0.000000 23 H 2.151105 2.467945 0.000000 24 O 3.624274 4.478786 2.539084 0.000000 25 C 4.807495 5.755466 3.963442 1.426893 0.000000 26 H 5.626550 6.495497 4.431336 2.017008 1.087465 27 H 5.026493 6.014330 4.447971 2.087712 1.093058 28 H 5.044316 6.032784 4.463229 2.088038 1.093052 29 H 3.857425 4.941610 4.291376 2.736032 2.543602 30 H 3.382640 4.286258 4.936784 4.568860 4.859924 31 H 2.685105 2.431862 4.751687 6.197075 7.211619 32 H 4.208138 4.637304 6.236173 6.623746 7.141031 33 H 4.157360 4.615952 6.171866 6.516697 7.023666 34 O 3.299050 3.394908 5.154212 6.165020 7.001518 35 H 2.852296 2.859392 4.473412 5.680365 6.627408 36 O 3.185802 3.241232 5.024510 6.098269 6.977438 37 H 4.033502 3.960328 5.923915 7.054383 7.914209 26 27 28 29 30 26 H 0.000000 27 H 1.780281 0.000000 28 H 1.780105 1.785808 0.000000 29 H 3.623982 2.344076 2.335253 0.000000 30 H 5.944914 4.650043 4.657553 2.431884 0.000000 31 H 8.139816 7.262297 7.288782 5.564029 3.808268 32 H 8.202648 6.843206 7.087464 4.839442 2.504062 33 H 8.088724 6.949916 6.739860 4.702931 2.363328 34 O 7.942436 6.727206 7.271368 5.274539 3.597857 35 H 7.496446 6.394500 7.014315 5.214484 3.932323 36 O 7.909871 7.247300 6.742614 5.285875 3.663080 37 H 8.860684 8.147617 7.658983 6.117795 4.278797 31 32 33 34 35 31 H 0.000000 32 H 2.916602 0.000000 33 H 2.971063 1.761359 0.000000 34 O 2.225554 2.316492 3.558955 0.000000 35 H 2.439958 3.168515 4.235504 0.965187 0.000000 36 O 2.211814 3.668050 2.513768 4.115307 4.375092 37 H 2.438364 3.789595 2.601510 4.397859 4.785654 36 37 36 O 0.000000 37 H 0.966363 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.220618 -0.509220 -0.706292 2 6 0 1.702888 -0.355572 -0.469042 3 6 0 2.511004 -1.483028 -0.282872 4 6 0 3.876826 -1.362432 -0.081624 5 6 0 4.441977 -0.090361 -0.071374 6 6 0 3.666244 1.051268 -0.259864 7 6 0 2.302865 0.911048 -0.458680 8 1 0 1.667475 1.775576 -0.614792 9 1 0 4.132811 2.025237 -0.252610 10 7 0 5.874208 0.040386 0.140325 11 8 0 6.538346 -0.957242 0.314756 12 8 0 6.362255 1.196371 0.133115 13 1 0 4.498490 -2.233458 0.067526 14 1 0 2.064015 -2.469841 -0.291059 15 6 0 -0.648961 0.328417 0.200764 16 6 0 -2.116438 0.223859 0.185252 17 6 0 -2.802878 -0.624419 -0.682574 18 6 0 -4.195251 -0.700719 -0.685469 19 6 0 -4.932835 0.085385 0.198466 20 6 0 -4.261019 0.939046 1.080096 21 6 0 -2.879014 1.000663 1.070264 22 1 0 -2.375035 1.664818 1.763369 23 1 0 -4.840051 1.544683 1.767135 24 8 0 -6.297162 0.090442 0.280879 25 6 0 -7.029256 -0.747874 -0.612031 26 1 0 -8.079315 -0.580123 -0.384399 27 1 0 -6.835212 -0.480234 -1.653900 28 1 0 -6.786485 -1.801820 -0.453838 29 1 0 -4.685041 -1.371770 -1.377094 30 1 0 -2.256490 -1.244602 -1.381982 31 1 0 -0.199914 1.014890 0.891364 32 1 0 0.002717 -0.225846 -1.740381 33 1 0 -0.052412 -1.557180 -0.588472 34 8 0 -0.576740 1.924932 -1.104361 35 1 0 -1.254417 2.501695 -0.730619 36 8 0 -0.491985 -0.972770 1.816579 37 1 0 0.461070 -1.094945 1.919620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1799096 0.0973176 0.0951552 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.2043075078 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.09D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.32D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999983 0.005843 0.000186 -0.000260 Ang= 0.67 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23369043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2087 833. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 469. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-14 for 2746 2726. Error on total polarization charges = 0.02545 SCF Done: E(RB3LYP) = -1012.37256958 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000606564 0.000514927 -0.000475675 2 6 0.000435422 0.000347925 -0.000477085 3 6 0.000014767 -0.000352877 -0.000433023 4 6 -0.000489376 -0.000003369 0.000671583 5 6 0.001053296 0.000485722 -0.002605438 6 6 -0.000301517 -0.000084811 -0.000338973 7 6 0.000105932 -0.000213249 -0.000170017 8 1 -0.000080057 0.000147280 0.000461556 9 1 -0.000080291 -0.000103358 0.000051106 10 7 -0.032473975 -0.013351649 0.001798820 11 8 0.015863568 0.006526281 0.009397887 12 8 0.016170585 0.006609581 -0.008780993 13 1 -0.000118142 -0.000007171 -0.000040054 14 1 -0.000015669 -0.000114090 0.000000399 15 6 -0.002017695 -0.000869532 0.002328965 16 6 0.000327990 -0.000138106 0.000183240 17 6 0.000198346 0.000032944 0.000074261 18 6 -0.000047664 0.000135891 -0.000066813 19 6 0.000106458 0.000034569 -0.000111798 20 6 -0.000040720 -0.000129988 0.000172989 21 6 -0.000065399 -0.000269591 -0.000029289 22 1 0.000060747 0.000108913 0.000020203 23 1 0.000004440 0.000018918 0.000022835 24 8 -0.000139460 0.000132919 0.000076871 25 6 0.000108827 -0.000000069 -0.000086621 26 1 0.000018768 -0.000014258 0.000024987 27 1 -0.000000288 -0.000036538 0.000012456 28 1 -0.000016030 -0.000024765 0.000003515 29 1 -0.000011378 -0.000025517 0.000062406 30 1 -0.000043961 -0.000015586 0.000031691 31 1 0.000550674 0.001778789 -0.001232345 32 1 -0.000091249 -0.000464258 0.000381368 33 1 0.000066244 -0.000095161 0.000135001 34 8 0.000093318 -0.000833451 -0.000390243 35 1 -0.000293343 0.000328163 -0.000065939 36 8 0.001122580 -0.000139010 -0.000758804 37 1 -0.000582313 0.000083581 0.000150970 ------------------------------------------------------------------- Cartesian Forces: Max 0.032473975 RMS 0.004277975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019561766 RMS 0.002014012 Search for a saddle point. Step number 32 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03615 -0.00253 0.00106 0.00354 0.00556 Eigenvalues --- 0.00631 0.00904 0.01299 0.01359 0.01451 Eigenvalues --- 0.01591 0.01712 0.01781 0.01845 0.01900 Eigenvalues --- 0.02093 0.02186 0.02262 0.02404 0.02482 Eigenvalues --- 0.02588 0.02602 0.02715 0.02731 0.02856 Eigenvalues --- 0.03145 0.03188 0.03298 0.03696 0.04062 Eigenvalues --- 0.04155 0.04487 0.04905 0.05950 0.07310 Eigenvalues --- 0.07829 0.08505 0.08794 0.08857 0.09044 Eigenvalues --- 0.10165 0.10776 0.10833 0.11088 0.11560 Eigenvalues --- 0.11808 0.11839 0.12101 0.12333 0.12710 Eigenvalues --- 0.13648 0.14737 0.15884 0.17692 0.18214 Eigenvalues --- 0.18568 0.18782 0.19027 0.19170 0.19570 Eigenvalues --- 0.19641 0.20181 0.22215 0.23180 0.23683 Eigenvalues --- 0.23982 0.27114 0.27462 0.29380 0.29709 Eigenvalues --- 0.31361 0.32480 0.32632 0.33090 0.33195 Eigenvalues --- 0.33208 0.33501 0.34002 0.34357 0.34523 Eigenvalues --- 0.34712 0.34922 0.34962 0.35304 0.35314 Eigenvalues --- 0.35629 0.37233 0.38268 0.38736 0.39261 Eigenvalues --- 0.40375 0.41289 0.42412 0.43405 0.44032 Eigenvalues --- 0.45152 0.46837 0.48004 0.48737 0.49473 Eigenvalues --- 0.49524 0.60383 0.91423 1.04481 2.06541 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D8 D12 1 -0.57921 0.51314 0.20785 -0.18623 -0.18053 D16 D49 D15 D11 D47 1 -0.18049 0.17890 0.17372 0.17368 -0.16846 RFO step: Lambda0=1.512122415D-05 Lambda=-4.27906384D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04395537 RMS(Int)= 0.02001538 Iteration 2 RMS(Cart)= 0.02032027 RMS(Int)= 0.00197073 Iteration 3 RMS(Cart)= 0.00169156 RMS(Int)= 0.00095034 Iteration 4 RMS(Cart)= 0.00000299 RMS(Int)= 0.00095034 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85156 -0.00046 0.00000 -0.00206 -0.00206 2.84950 R2 2.85377 -0.00015 0.00000 -0.00019 -0.00019 2.85358 R3 2.06761 -0.00038 0.00000 -0.00070 -0.00070 2.06691 R4 2.05854 -0.00001 0.00000 -0.00165 -0.00165 2.05689 R5 2.64485 -0.00021 0.00000 -0.00100 -0.00100 2.64385 R6 2.64859 0.00021 0.00000 0.00226 0.00226 2.65085 R7 2.61883 0.00042 0.00000 0.00145 0.00145 2.62028 R8 2.04725 -0.00005 0.00000 -0.00042 -0.00042 2.04683 R9 2.63050 -0.00053 0.00000 -0.00167 -0.00167 2.62883 R10 2.04178 -0.00011 0.00000 -0.00140 -0.00140 2.04037 R11 2.63250 0.00017 0.00000 0.00417 0.00417 2.63667 R12 2.74706 0.00241 0.00000 -0.00870 -0.00870 2.73836 R13 2.61711 -0.00027 0.00000 -0.00259 -0.00259 2.61452 R14 2.04086 0.00012 0.00000 0.00142 0.00142 2.04229 R15 2.04885 -0.00022 0.00000 0.00041 0.00041 2.04926 R16 2.28865 0.01956 0.00000 0.09645 0.09645 2.38510 R17 2.37124 -0.01954 0.00000 -0.07740 -0.07740 2.29384 R18 2.78031 -0.00035 0.00000 0.00003 0.00003 2.78034 R19 2.02634 -0.00230 0.00000 -0.00610 -0.00463 2.02171 R20 3.89917 0.00008 0.00000 0.00773 0.00773 3.90691 R21 3.93162 0.00039 0.00000 -0.01153 -0.01191 3.91971 R22 2.63473 -0.00004 0.00000 0.00031 0.00031 2.63504 R23 2.65114 0.00002 0.00000 0.00102 0.00102 2.65216 R24 2.63516 -0.00001 0.00000 0.00019 0.00019 2.63534 R25 2.04609 -0.00001 0.00000 -0.00006 -0.00006 2.04603 R26 2.63434 0.00010 0.00000 -0.00003 -0.00003 2.63431 R27 2.04278 -0.00006 0.00000 -0.00009 -0.00009 2.04269 R28 2.64383 0.00022 0.00000 0.00077 0.00077 2.64460 R29 2.58292 -0.00004 0.00000 -0.00183 -0.00183 2.58109 R30 2.61427 -0.00012 0.00000 -0.00062 -0.00062 2.61365 R31 2.04763 -0.00003 0.00000 -0.00011 -0.00011 2.04752 R32 2.04884 -0.00008 0.00000 -0.00006 -0.00006 2.04878 R33 2.69644 -0.00000 0.00000 0.00039 0.00039 2.69683 R34 2.05501 -0.00002 0.00000 -0.00012 -0.00012 2.05489 R35 2.06558 -0.00003 0.00000 -0.00029 -0.00029 2.06529 R36 2.06557 -0.00003 0.00000 0.00021 0.00021 2.06578 R37 4.17972 0.00008 0.00000 0.03231 0.03195 4.21168 R38 1.82394 -0.00009 0.00000 0.00026 0.00026 1.82420 R39 1.82616 0.00005 0.00000 0.00064 0.00064 1.82681 A1 1.99843 -0.00032 0.00000 -0.00433 -0.00434 1.99409 A2 1.89426 0.00003 0.00000 0.00160 0.00160 1.89586 A3 1.90409 0.00005 0.00000 -0.00204 -0.00206 1.90202 A4 1.88530 0.00008 0.00000 0.00121 0.00121 1.88651 A5 1.90108 0.00006 0.00000 -0.00170 -0.00172 1.89937 A6 1.87702 0.00012 0.00000 0.00601 0.00601 1.88303 A7 2.10141 0.00023 0.00000 0.00273 0.00273 2.10414 A8 2.11026 -0.00012 0.00000 -0.00223 -0.00223 2.10803 A9 2.07127 -0.00011 0.00000 -0.00051 -0.00051 2.07076 A10 2.11563 -0.00005 0.00000 0.00083 0.00082 2.11645 A11 2.08810 -0.00000 0.00000 -0.00050 -0.00050 2.08759 A12 2.07945 0.00005 0.00000 -0.00032 -0.00032 2.07914 A13 2.07229 0.00006 0.00000 0.00010 0.00010 2.07238 A14 2.11409 -0.00001 0.00000 0.00178 0.00178 2.11587 A15 2.09681 -0.00005 0.00000 -0.00189 -0.00189 2.09492 A16 2.11979 0.00002 0.00000 -0.00111 -0.00112 2.11867 A17 2.07519 0.00009 0.00000 0.01093 0.01093 2.08612 A18 2.08821 -0.00011 0.00000 -0.00982 -0.00981 2.07840 A19 2.07676 -0.00003 0.00000 0.00088 0.00087 2.07763 A20 2.09162 0.00003 0.00000 0.00006 0.00006 2.09168 A21 2.11481 0.00000 0.00000 -0.00094 -0.00094 2.11387 A22 2.11061 0.00011 0.00000 -0.00018 -0.00019 2.11043 A23 2.05858 0.00036 0.00000 -0.00000 -0.00001 2.05857 A24 2.11398 -0.00047 0.00000 0.00021 0.00020 2.11418 A25 2.07964 -0.00031 0.00000 -0.02345 -0.02345 2.05619 A26 2.05468 0.00091 0.00000 0.02605 0.02605 2.08074 A27 2.14886 -0.00060 0.00000 -0.00260 -0.00260 2.14626 A28 2.12773 -0.00004 0.00000 0.00356 0.00353 2.13126 A29 2.09531 0.00004 0.00000 -0.00411 -0.00352 2.09179 A30 1.59990 0.00069 0.00000 -0.00343 -0.00342 1.59648 A31 1.64701 -0.00025 0.00000 -0.01415 -0.01413 1.63288 A32 2.06006 -0.00000 0.00000 0.00070 0.00007 2.06013 A33 1.65412 -0.00027 0.00000 -0.00037 -0.00038 1.65375 A34 1.60980 -0.00031 0.00000 0.00144 0.00155 1.61135 A35 1.46798 -0.00016 0.00000 -0.00715 -0.00708 1.46090 A36 2.14227 -0.00007 0.00000 -0.00105 -0.00105 2.14121 A37 2.08996 -0.00010 0.00000 0.00022 0.00022 2.09019 A38 2.05095 0.00017 0.00000 0.00082 0.00082 2.05178 A39 2.12490 -0.00005 0.00000 -0.00047 -0.00047 2.12443 A40 2.09683 -0.00002 0.00000 -0.00112 -0.00112 2.09571 A41 2.06144 0.00007 0.00000 0.00157 0.00157 2.06301 A42 2.08994 -0.00006 0.00000 -0.00041 -0.00041 2.08953 A43 2.08026 -0.00000 0.00000 0.00064 0.00064 2.08090 A44 2.11299 0.00006 0.00000 -0.00023 -0.00023 2.11275 A45 2.08241 0.00004 0.00000 0.00088 0.00087 2.08328 A46 2.17542 0.00004 0.00000 -0.00056 -0.00056 2.17486 A47 2.02535 -0.00008 0.00000 -0.00033 -0.00034 2.02502 A48 2.09717 -0.00002 0.00000 -0.00031 -0.00031 2.09686 A49 2.07601 0.00003 0.00000 -0.00006 -0.00006 2.07596 A50 2.11000 -0.00001 0.00000 0.00036 0.00036 2.11036 A51 2.12097 -0.00008 0.00000 -0.00056 -0.00056 2.12041 A52 2.08265 -0.00005 0.00000 -0.00066 -0.00066 2.08199 A53 2.07957 0.00013 0.00000 0.00121 0.00122 2.08078 A54 2.06261 0.00020 0.00000 -0.00070 -0.00070 2.06191 A55 1.84814 -0.00002 0.00000 -0.00004 -0.00004 1.84810 A56 1.94070 -0.00002 0.00000 -0.00045 -0.00045 1.94026 A57 1.94118 -0.00002 0.00000 -0.00027 -0.00027 1.94090 A58 1.91046 0.00003 0.00000 0.00069 0.00069 1.91114 A59 1.91018 0.00000 0.00000 0.00011 0.00011 1.91030 A60 1.91199 0.00003 0.00000 -0.00001 -0.00001 1.91198 A61 1.76487 0.00070 0.00000 0.00269 0.00269 1.76756 A62 1.80934 -0.00064 0.00000 -0.01040 -0.01954 1.78980 A63 1.59879 -0.00037 0.00000 -0.16769 -0.15970 1.43909 A64 3.24691 0.00044 0.00000 -0.01758 -0.01754 3.22936 A65 2.93136 0.00042 0.00000 0.00899 0.00893 2.94029 D1 2.24431 -0.00012 0.00000 -0.02426 -0.02426 2.22005 D2 -0.92119 -0.00008 0.00000 -0.02511 -0.02511 -0.94630 D3 -1.93133 -0.00021 0.00000 -0.02441 -0.02441 -1.95574 D4 1.18635 -0.00017 0.00000 -0.02526 -0.02526 1.16110 D5 0.10907 -0.00002 0.00000 -0.01748 -0.01748 0.09159 D6 -3.05643 0.00002 0.00000 -0.01832 -0.01833 -3.07476 D7 -3.05347 0.00028 0.00000 -0.01175 -0.01176 -3.06523 D8 0.07360 -0.00005 0.00000 0.00061 0.00052 0.07413 D9 1.54244 0.00017 0.00000 -0.00951 -0.00951 1.53294 D10 -1.38891 -0.00025 0.00000 -0.01851 -0.01844 -1.40735 D11 1.11723 0.00039 0.00000 -0.01184 -0.01185 1.10538 D12 -2.03889 0.00006 0.00000 0.00051 0.00043 -2.03845 D13 -0.57005 0.00028 0.00000 -0.00961 -0.00960 -0.57964 D14 2.78178 -0.00014 0.00000 -0.01860 -0.01853 2.76326 D15 -0.91659 0.00017 0.00000 -0.01871 -0.01871 -0.93531 D16 2.21048 -0.00016 0.00000 -0.00635 -0.00643 2.20405 D17 -2.60387 0.00006 0.00000 -0.01647 -0.01646 -2.62033 D18 0.74796 -0.00036 0.00000 -0.02547 -0.02539 0.72257 D19 3.12633 -0.00008 0.00000 -0.00465 -0.00465 3.12168 D20 -0.02014 -0.00003 0.00000 -0.00201 -0.00201 -0.02215 D21 0.00812 -0.00012 0.00000 -0.00380 -0.00380 0.00432 D22 -3.13835 -0.00008 0.00000 -0.00116 -0.00116 -3.13951 D23 -3.12546 0.00001 0.00000 -0.00226 -0.00226 -3.12771 D24 0.01209 -0.00008 0.00000 0.00581 0.00581 0.01790 D25 -0.00737 0.00005 0.00000 -0.00305 -0.00304 -0.01041 D26 3.13018 -0.00003 0.00000 0.00502 0.00502 3.13520 D27 -0.00374 0.00011 0.00000 0.00750 0.00750 0.00376 D28 3.13548 0.00006 0.00000 0.00511 0.00511 3.14059 D29 -3.14047 0.00006 0.00000 0.00487 0.00487 -3.13560 D30 -0.00126 0.00002 0.00000 0.00249 0.00249 0.00123 D31 -0.00157 -0.00003 0.00000 -0.00454 -0.00454 -0.00610 D32 3.14088 -0.00004 0.00000 -0.00550 -0.00550 3.13537 D33 -3.14081 0.00002 0.00000 -0.00218 -0.00218 3.14020 D34 0.00164 0.00000 0.00000 -0.00314 -0.00315 -0.00151 D35 0.00228 -0.00003 0.00000 -0.00210 -0.00210 0.00018 D36 -3.13547 -0.00001 0.00000 -0.00122 -0.00121 -3.13669 D37 -3.14017 -0.00002 0.00000 -0.00112 -0.00112 -3.14130 D38 0.00526 -0.00000 0.00000 -0.00024 -0.00024 0.00502 D39 -0.01187 0.00006 0.00000 -0.00072 -0.00072 -0.01259 D40 3.13039 -0.00002 0.00000 -0.00114 -0.00114 3.12925 D41 3.13056 0.00005 0.00000 -0.00167 -0.00167 3.12889 D42 -0.01037 -0.00003 0.00000 -0.00209 -0.00209 -0.01246 D43 0.00228 0.00002 0.00000 0.00592 0.00592 0.00820 D44 -3.13513 0.00011 0.00000 -0.00240 -0.00240 -3.13754 D45 3.13998 0.00000 0.00000 0.00503 0.00503 -3.13818 D46 0.00257 0.00009 0.00000 -0.00330 -0.00330 -0.00073 D47 -0.02770 -0.00032 0.00000 0.01957 0.01958 -0.00812 D48 3.11484 -0.00034 0.00000 0.02351 0.02352 3.13836 D49 3.12814 0.00001 0.00000 0.00749 0.00754 3.13567 D50 -0.01251 -0.00002 0.00000 0.01143 0.01148 -0.00103 D51 1.62961 0.00032 0.00000 0.01576 0.01576 1.64538 D52 -1.51103 0.00030 0.00000 0.01970 0.01970 -1.49133 D53 -1.71280 0.00018 0.00000 0.03500 0.03495 -1.67785 D54 1.42974 0.00015 0.00000 0.03895 0.03889 1.46863 D55 2.94923 -0.00011 0.00000 -0.19700 -0.19722 2.75201 D56 0.81619 -0.00013 0.00000 -0.20015 -0.20035 0.61584 D57 -1.23880 -0.00014 0.00000 -0.20060 -0.20018 -1.43898 D58 0.91349 0.00022 0.00000 0.36904 0.36821 1.28170 D59 3.04702 0.00012 0.00000 0.37146 0.37065 -2.86551 D60 -3.13423 -0.00001 0.00000 0.00656 0.00656 -3.12767 D61 0.00319 -0.00003 0.00000 0.00253 0.00254 0.00572 D62 0.00643 0.00002 0.00000 0.00270 0.00270 0.00913 D63 -3.13933 -0.00000 0.00000 -0.00133 -0.00132 -3.14065 D64 3.13285 -0.00000 0.00000 -0.00878 -0.00878 3.12407 D65 -0.00915 0.00000 0.00000 -0.00885 -0.00885 -0.01801 D66 -0.00785 -0.00002 0.00000 -0.00504 -0.00504 -0.01289 D67 3.13334 -0.00002 0.00000 -0.00511 -0.00511 3.12822 D68 -0.00119 -0.00001 0.00000 0.00205 0.00205 0.00086 D69 3.14007 -0.00000 0.00000 0.00045 0.00045 3.14052 D70 -3.13870 0.00001 0.00000 0.00601 0.00601 -3.13269 D71 0.00257 0.00002 0.00000 0.00440 0.00441 0.00697 D72 -0.00287 0.00001 0.00000 -0.00457 -0.00457 -0.00744 D73 3.14143 0.00002 0.00000 0.00096 0.00096 -3.14079 D74 3.13906 0.00000 0.00000 -0.00293 -0.00293 3.13613 D75 0.00017 0.00001 0.00000 0.00259 0.00259 0.00277 D76 0.00148 -0.00002 0.00000 0.00229 0.00229 0.00377 D77 -3.13767 0.00000 0.00000 0.00241 0.00241 -3.13527 D78 3.14059 -0.00002 0.00000 -0.00277 -0.00277 3.13782 D79 0.00144 -0.00001 0.00000 -0.00265 -0.00265 -0.00121 D80 -0.01950 0.00013 0.00000 -0.05538 -0.05537 -0.07487 D81 3.12472 0.00014 0.00000 -0.05002 -0.05002 3.07471 D82 0.00402 0.00002 0.00000 0.00260 0.00260 0.00662 D83 -3.13717 0.00002 0.00000 0.00268 0.00268 -3.13449 D84 -3.14006 0.00001 0.00000 0.00248 0.00248 -3.13758 D85 0.00194 0.00000 0.00000 0.00256 0.00256 0.00449 D86 -3.12986 -0.00002 0.00000 0.06397 0.06397 -3.06590 D87 -1.05622 -0.00001 0.00000 0.06453 0.06453 -0.99169 D88 1.07975 0.00000 0.00000 0.06400 0.06400 1.14375 D89 -2.02725 0.00017 0.00000 -0.31873 -0.32344 -2.35069 Item Value Threshold Converged? Maximum Force 0.019562 0.000450 NO RMS Force 0.002014 0.000300 NO Maximum Displacement 0.425709 0.001800 NO RMS Displacement 0.053462 0.001200 NO Predicted change in Energy=-3.270120D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084332 0.016767 -0.024318 2 6 0 0.085292 0.001293 1.483494 3 6 0 1.193332 0.467983 2.198919 4 6 0 1.200738 0.482213 3.585419 5 6 0 0.079892 0.016445 4.265104 6 6 0 -1.041963 -0.452799 3.580989 7 6 0 -1.033606 -0.452652 2.197471 8 1 0 -1.888425 -0.806231 1.631578 9 1 0 -1.901039 -0.804735 4.134261 10 7 0 0.072311 0.016372 5.714162 11 8 0 1.104956 0.432860 6.308453 12 8 0 -0.913590 -0.379178 6.301501 13 1 0 2.056514 0.841642 4.137010 14 1 0 2.064917 0.823962 1.663383 15 6 0 -0.249844 -1.312501 -0.658059 16 6 0 -0.207668 -1.517246 -2.114426 17 6 0 0.132511 -0.502228 -3.007943 18 6 0 0.150258 -0.714149 -4.386197 19 6 0 -0.179634 -1.968609 -4.896868 20 6 0 -0.515965 -3.001774 -4.014859 21 6 0 -0.524165 -2.775082 -2.650505 22 1 0 -0.780534 -3.587942 -1.980465 23 1 0 -0.765467 -3.975695 -4.418841 24 8 0 -0.194018 -2.286176 -6.225212 25 6 0 0.060240 -1.246050 -7.168667 26 1 0 -0.075911 -1.694390 -8.149938 27 1 0 -0.643977 -0.419587 -7.044281 28 1 0 1.083293 -0.871618 -7.078276 29 1 0 0.419133 0.101801 -5.042229 30 1 0 0.384776 0.483775 -2.638579 31 1 0 -0.525971 -2.142003 -0.041418 32 1 0 -0.651663 0.750328 -0.365658 33 1 0 1.063458 0.337119 -0.375645 34 8 0 -2.273010 -0.890489 -0.602926 35 1 0 -2.607172 -1.477885 -1.292240 36 8 0 1.670024 -2.058344 -0.412648 37 1 0 1.708414 -2.230902 0.537755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507892 0.000000 3 C 2.525126 1.399065 0.000000 4 C 3.806994 2.427672 1.386593 0.000000 5 C 4.289424 2.781656 2.390137 1.391117 0.000000 6 C 3.806214 2.424126 2.784690 2.429810 1.395264 7 C 2.531103 1.402769 2.409735 2.791535 2.394794 8 H 2.703902 2.137659 3.382709 3.875631 3.389178 9 H 4.680848 3.409070 3.865293 3.402717 2.148382 10 N 5.738492 4.230714 3.717199 2.453956 1.449078 11 O 6.427970 4.950373 4.110634 2.725165 2.323668 12 O 6.416276 4.935151 4.689134 3.548166 2.300095 13 H 4.678308 3.410725 2.154274 1.079719 2.145785 14 H 2.724447 2.151292 1.083135 2.134905 3.370662 15 C 1.510051 2.534683 3.662677 4.830351 5.110025 16 C 2.609026 3.916225 4.950645 6.202394 6.567595 17 C 3.028811 4.519820 5.401673 6.751493 7.291708 18 C 4.423186 5.913489 6.771203 8.129050 8.682380 19 C 5.268125 6.682794 7.627071 8.936507 9.378141 20 C 5.039481 6.293792 7.319286 8.535190 8.833033 21 C 3.880921 5.016936 6.081462 7.243757 7.482189 22 H 4.191471 5.062735 6.149303 7.174306 7.262167 23 H 5.997812 7.167830 8.208405 9.370544 9.594932 24 O 6.620583 8.045787 8.970849 10.288723 10.743548 25 C 7.255137 8.741647 9.590281 10.951621 11.503278 26 H 8.305386 9.782860 10.648271 12.003584 12.533335 27 H 7.071119 8.569243 9.465740 10.826206 11.340913 28 H 7.179518 8.663827 9.374060 10.749933 11.422248 29 H 5.029786 6.535030 7.291618 8.671328 9.313904 30 H 2.672588 4.161006 4.904631 6.277257 6.926196 31 H 2.243446 2.700503 3.845405 4.798123 4.855111 32 H 1.093761 2.126857 3.171873 4.371989 4.745283 33 H 1.088459 2.127436 2.581157 3.966097 4.754659 34 O 2.591324 3.272616 4.659539 5.611904 5.482371 35 H 3.329535 4.140294 5.515290 6.491049 6.351174 36 O 2.640323 3.216961 3.664675 4.760168 5.358604 37 H 2.829414 2.917472 3.210725 4.111811 4.647126 6 7 8 9 10 6 C 0.000000 7 C 1.383544 0.000000 8 H 2.154441 1.084421 0.000000 9 H 1.080732 2.151176 2.502715 0.000000 10 N 2.451969 3.716202 4.603113 2.657897 0.000000 11 O 3.582278 4.717813 5.689362 3.910852 1.262141 12 O 2.724534 4.106442 4.789662 2.419315 1.213849 13 H 3.403717 3.871156 4.955322 4.286349 2.665622 14 H 3.867820 3.393499 4.276383 4.948403 4.586010 15 C 4.397279 3.083451 2.860715 5.094173 6.517275 16 C 5.853789 4.517520 4.166897 6.513161 7.982303 17 C 6.692971 5.334662 5.069690 7.432221 8.737716 18 C 8.060133 6.694370 6.354394 8.764372 10.127042 19 C 8.655365 7.304590 6.847751 9.267099 10.798036 20 C 8.029374 6.734910 6.211787 8.552985 10.203387 21 C 6.670279 5.399637 4.906507 7.197992 8.838306 22 H 6.389619 5.229649 4.691715 6.811141 8.539655 23 H 8.745543 7.500620 6.922002 9.192391 10.923196 24 O 10.012086 8.660733 8.172540 10.603173 12.162291 25 C 10.835091 9.463113 9.024137 11.480311 12.944541 26 H 11.835939 10.465560 9.987596 12.450868 13.970037 27 H 10.632773 9.250020 8.773179 11.255591 12.785969 28 H 10.877134 9.523459 9.203094 11.603090 12.863012 29 H 8.763690 7.404803 7.119623 9.508573 10.762319 30 H 6.449479 5.126020 5.006575 7.263372 8.371642 31 H 4.030073 2.850302 2.537613 4.595149 6.176020 32 H 4.144378 2.857039 2.818050 4.922238 6.166607 33 H 4.551012 3.412087 3.748307 5.516459 6.178268 34 O 4.383171 3.093548 2.268923 4.752541 6.799156 35 H 5.220061 3.962990 3.084871 5.513498 7.648666 36 O 5.087414 4.086634 4.290595 5.915945 6.662952 37 H 4.470737 3.665446 4.020371 5.291215 5.875565 11 12 13 14 15 11 O 0.000000 12 O 2.175772 0.000000 13 H 2.405771 3.872588 0.000000 14 H 4.759324 5.641913 2.473704 0.000000 15 C 7.308492 7.053164 5.740409 3.913014 0.000000 16 C 8.744758 8.521816 7.054880 4.991768 1.471294 17 C 9.413569 9.368843 7.520513 5.226305 2.514894 18 C 10.798269 10.745737 8.871265 6.529098 3.796988 19 C 11.531542 11.334393 9.721565 7.474848 4.289862 20 C 10.999767 10.651920 9.372430 7.317079 3.767303 21 C 9.654422 9.275258 8.112395 6.185959 2.486813 22 H 9.403621 8.882839 8.068058 6.390549 2.684776 23 H 11.747710 11.308519 10.216305 8.248711 4.637020 24 O 12.890821 12.691453 11.055487 8.775288 5.651934 25 C 13.621415 13.533116 11.668843 9.290252 6.518327 26 H 14.661675 14.535321 12.725870 10.355023 7.503622 27 H 13.493737 13.348566 11.571716 9.203691 6.460377 28 H 13.450155 13.536930 11.387057 8.958526 6.571973 29 H 11.376200 11.431872 9.353438 6.942287 4.654968 30 H 8.976115 9.074992 6.987946 4.630927 2.748055 31 H 7.043487 6.594727 5.747227 4.291386 1.069844 32 H 6.908709 6.767229 5.255147 3.391494 2.121843 33 H 6.684913 7.000434 4.648091 2.323267 2.127384 34 O 7.805707 7.055534 6.649213 5.185856 2.067446 35 H 8.671873 7.857498 7.523757 5.988540 2.446739 36 O 7.190174 7.387453 5.409129 3.574008 2.074223 37 H 6.384414 6.597314 4.745138 3.275108 2.471478 16 17 18 19 20 16 C 0.000000 17 C 1.394402 0.000000 18 C 2.435984 1.394564 0.000000 19 C 2.818953 2.411585 1.394017 0.000000 20 C 2.431155 2.771666 2.411426 1.399461 0.000000 21 C 1.403460 2.392665 2.777574 2.411483 1.383083 22 H 2.152650 3.378016 3.861684 3.389503 2.133623 23 H 3.415470 3.855123 3.387817 2.144786 1.083501 24 O 4.182105 3.693225 2.443722 1.365853 2.345505 25 C 5.068597 4.227306 2.834284 2.395976 3.655282 26 H 6.039548 5.282499 3.895866 3.266254 4.359103 27 H 5.069388 4.111178 2.789801 2.688208 3.982647 28 H 5.169451 4.196194 2.853532 2.748984 4.059522 29 H 3.403854 2.141336 1.080946 2.160150 3.400305 30 H 2.151700 1.082714 2.131709 3.381214 3.854157 31 H 2.188378 3.452931 4.623111 4.870874 4.065407 32 H 2.897795 3.027457 4.353447 5.305403 5.235776 33 H 2.842146 2.915503 4.245424 5.225239 5.185235 34 O 2.634975 3.423651 4.496272 4.897194 4.380185 35 H 2.536761 3.376597 4.214176 4.373453 3.756067 36 O 2.591248 3.394259 4.461573 4.851548 4.317931 37 H 3.348842 4.247794 5.382722 5.759223 5.125270 21 22 23 24 25 21 C 0.000000 22 H 1.084168 0.000000 23 H 2.150979 2.469060 0.000000 24 O 3.623059 4.478445 2.538505 0.000000 25 C 4.805544 5.754024 3.961603 1.427101 0.000000 26 H 5.622507 6.491873 4.427293 2.017109 1.087400 27 H 4.986780 5.974893 4.421946 2.087461 1.092902 28 H 5.080576 6.069591 4.486179 2.088113 1.093163 29 H 3.858316 4.942448 4.291604 2.734564 2.543078 30 H 3.383262 4.286016 4.937536 4.568541 4.859970 31 H 2.684795 2.432169 4.752012 6.194376 7.207222 32 H 4.203010 4.630853 6.227081 6.615450 7.125536 33 H 4.169092 4.624052 6.188115 6.533021 7.046845 34 O 3.286751 3.376589 5.133459 6.154694 6.977066 35 H 2.804732 2.874474 4.405289 5.550753 6.457649 36 O 3.214993 3.286785 5.065316 6.108393 6.992497 37 H 3.930081 3.791814 5.807945 7.025669 7.941999 26 27 28 29 30 26 H 0.000000 27 H 1.780534 0.000000 28 H 1.780214 1.785763 0.000000 29 H 3.623427 2.325997 2.352476 0.000000 30 H 5.944048 4.613524 4.694244 2.434053 0.000000 31 H 8.133327 7.212540 7.329460 5.562012 3.803868 32 H 8.179435 6.780322 7.120395 4.841230 2.512256 33 H 8.115714 6.925218 6.810779 4.716729 2.367064 34 O 7.901322 6.660822 7.293510 5.285800 3.618882 35 H 7.313151 6.169287 6.889507 5.071128 3.822628 36 O 7.940176 7.212398 6.795820 5.259655 3.615107 37 H 8.885250 8.142596 7.761595 6.183847 4.382989 31 32 33 34 35 31 H 0.000000 32 H 2.913161 0.000000 33 H 2.963787 1.764222 0.000000 34 O 2.221198 2.318910 3.562400 0.000000 35 H 2.517341 3.106043 4.196177 0.965325 0.000000 36 O 2.228723 3.644321 2.471343 4.116747 4.405113 37 H 2.309940 3.908177 2.800893 4.353113 4.747651 36 37 36 O 0.000000 37 H 0.966704 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.222298 -0.513040 -0.712301 2 6 0 1.702811 -0.353068 -0.475174 3 6 0 2.518865 -1.474392 -0.290584 4 6 0 3.885495 -1.345437 -0.094801 5 6 0 4.441640 -0.070417 -0.079532 6 6 0 3.655566 1.067589 -0.263358 7 6 0 2.294842 0.918602 -0.464420 8 1 0 1.652694 1.779450 -0.614600 9 1 0 4.114523 2.045953 -0.251342 10 7 0 5.866869 0.084543 0.131503 11 8 0 6.552843 -0.959914 0.309123 12 8 0 6.348229 1.198869 0.130876 13 1 0 4.514640 -2.211133 0.048516 14 1 0 2.078404 -2.463897 -0.298005 15 6 0 -0.646355 0.296198 0.220881 16 6 0 -2.114287 0.198038 0.205170 17 6 0 -2.803732 -0.636863 -0.673444 18 6 0 -4.196744 -0.702050 -0.682092 19 6 0 -4.930916 0.083593 0.205062 20 6 0 -4.255917 0.921714 1.099724 21 6 0 -2.873699 0.970541 1.097490 22 1 0 -2.365921 1.620117 1.801501 23 1 0 -4.833121 1.524966 1.790303 24 8 0 -6.294471 0.097966 0.282943 25 6 0 -7.030845 -0.675916 -0.663353 26 1 0 -8.079459 -0.460437 -0.472524 27 1 0 -6.780116 -0.389549 -1.687836 28 1 0 -6.848294 -1.745112 -0.527341 29 1 0 -4.689863 -1.362733 -1.381217 30 1 0 -2.258361 -1.251351 -1.378599 31 1 0 -0.194588 0.965211 0.922945 32 1 0 -0.002471 -0.205653 -1.737632 33 1 0 -0.040448 -1.564660 -0.613294 34 8 0 -0.570544 1.931999 -1.041158 35 1 0 -1.361925 2.414839 -0.772020 36 8 0 -0.486844 -1.076342 1.767843 37 1 0 0.418396 -0.938982 2.077987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1842189 0.0973893 0.0952011 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.5423400974 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.13D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.40D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999959 -0.009042 -0.000050 -0.000219 Ang= -1.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23604075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 335. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2379 2101. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 335. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2250 1547. Error on total polarization charges = 0.02536 SCF Done: E(RB3LYP) = -1012.37217054 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001346521 0.000711416 -0.000566089 2 6 -0.000402262 0.000271675 -0.000024998 3 6 -0.000032351 0.000123739 0.000317406 4 6 0.000146977 -0.000091457 -0.000488559 5 6 -0.001013607 -0.000391648 -0.003648806 6 6 0.000196966 0.000323309 0.000934272 7 6 0.000465398 -0.000538252 -0.001199633 8 1 -0.000007914 0.000172465 0.000739317 9 1 0.000081783 0.000012362 -0.000108675 10 7 0.034126488 0.013838494 0.007330262 11 8 -0.021709698 -0.008737154 -0.011601185 12 8 -0.012230885 -0.004940185 0.007689889 13 1 0.000106650 -0.000009868 0.000023595 14 1 0.000000331 -0.000087609 -0.000027546 15 6 0.001289014 0.000576915 0.001477825 16 6 0.000109776 0.000147464 -0.000075374 17 6 -0.000335937 -0.000141357 0.000562536 18 6 -0.000229000 -0.000130271 -0.000200474 19 6 0.000670920 0.000130722 0.000391273 20 6 0.000121556 -0.000034754 0.000326368 21 6 -0.000043080 0.000018467 -0.000137331 22 1 -0.000083076 0.000089865 -0.000037196 23 1 0.000015050 -0.000006601 0.000009255 24 8 -0.000824891 0.000254657 -0.000562153 25 6 0.000370055 -0.000120041 -0.000082313 26 1 0.000155778 -0.000027637 -0.000040847 27 1 -0.000087327 -0.000119727 -0.000131126 28 1 -0.000064486 0.000070822 0.000083666 29 1 0.000056395 -0.000008421 0.000072797 30 1 0.000102061 -0.000006712 -0.000028954 31 1 -0.000293444 -0.000133981 -0.000358787 32 1 -0.000196073 -0.000360778 0.000527462 33 1 0.000217449 -0.000020039 -0.000008580 34 8 -0.001254928 -0.001171203 -0.001297318 35 1 -0.000257247 0.000339872 0.000643649 36 8 -0.000289623 -0.000716564 -0.000299131 37 1 -0.000223342 0.000712014 -0.000204495 ------------------------------------------------------------------- Cartesian Forces: Max 0.034126488 RMS 0.004611653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026106507 RMS 0.002209456 Search for a saddle point. Step number 33 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 28 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03621 -0.00853 0.00058 0.00119 0.00518 Eigenvalues --- 0.00630 0.00851 0.01296 0.01360 0.01452 Eigenvalues --- 0.01591 0.01713 0.01803 0.01896 0.01917 Eigenvalues --- 0.02093 0.02188 0.02262 0.02404 0.02480 Eigenvalues --- 0.02584 0.02602 0.02713 0.02726 0.02857 Eigenvalues --- 0.03145 0.03182 0.03324 0.03708 0.04049 Eigenvalues --- 0.04126 0.04487 0.04910 0.05982 0.07319 Eigenvalues --- 0.07838 0.08493 0.08796 0.08865 0.09045 Eigenvalues --- 0.10152 0.10776 0.10833 0.11088 0.11568 Eigenvalues --- 0.11807 0.11838 0.12103 0.12336 0.12710 Eigenvalues --- 0.13648 0.14737 0.15885 0.17692 0.18214 Eigenvalues --- 0.18568 0.18786 0.19030 0.19171 0.19570 Eigenvalues --- 0.19651 0.20183 0.22212 0.23523 0.23976 Eigenvalues --- 0.24230 0.27112 0.27462 0.29408 0.29708 Eigenvalues --- 0.31333 0.32250 0.32497 0.32788 0.33195 Eigenvalues --- 0.33201 0.33460 0.34002 0.34523 0.34553 Eigenvalues --- 0.34712 0.34922 0.34962 0.35303 0.35314 Eigenvalues --- 0.35627 0.38097 0.38350 0.38739 0.39262 Eigenvalues --- 0.41117 0.41289 0.42423 0.43405 0.44032 Eigenvalues --- 0.45164 0.47421 0.48004 0.48756 0.49474 Eigenvalues --- 0.49523 0.60616 0.91476 1.04477 2.06515 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D8 D12 1 -0.57832 0.51075 0.20467 -0.18564 -0.18040 D16 D49 D15 D11 D47 1 -0.17890 0.17548 0.17539 0.17388 -0.17266 RFO step: Lambda0=2.781826332D-05 Lambda=-8.83396702D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12502799 RMS(Int)= 0.00944022 Iteration 2 RMS(Cart)= 0.02731461 RMS(Int)= 0.00040477 Iteration 3 RMS(Cart)= 0.00039015 RMS(Int)= 0.00033328 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00033328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84950 -0.00007 0.00000 -0.00116 -0.00116 2.84835 R2 2.85358 0.00045 0.00000 0.00643 0.00643 2.86002 R3 2.06691 -0.00028 0.00000 -0.00180 -0.00180 2.06511 R4 2.05689 0.00019 0.00000 -0.00167 -0.00167 2.05522 R5 2.64385 -0.00001 0.00000 -0.00057 -0.00057 2.64328 R6 2.65085 -0.00009 0.00000 -0.00119 -0.00119 2.64966 R7 2.62028 -0.00025 0.00000 -0.00067 -0.00067 2.61961 R8 2.04683 -0.00001 0.00000 -0.00059 -0.00059 2.04624 R9 2.62883 0.00030 0.00000 0.00109 0.00108 2.62992 R10 2.04037 0.00009 0.00000 0.00145 0.00145 2.04183 R11 2.63667 -0.00076 0.00000 -0.00382 -0.00382 2.63284 R12 2.73836 0.00342 0.00000 -0.01308 -0.01308 2.72528 R13 2.61452 0.00038 0.00000 0.00339 0.00339 2.61791 R14 2.04229 -0.00013 0.00000 -0.00137 -0.00137 2.04092 R15 2.04926 -0.00044 0.00000 -0.00071 -0.00071 2.04855 R16 2.38510 -0.02611 0.00000 -0.09658 -0.09658 2.28852 R17 2.29384 0.01526 0.00000 0.07812 0.07812 2.37196 R18 2.78034 -0.00017 0.00000 0.00264 0.00264 2.78298 R19 2.02171 -0.00004 0.00000 -0.00714 -0.00660 2.01511 R20 3.90691 0.00130 0.00000 -0.03386 -0.03386 3.87304 R21 3.91971 -0.00044 0.00000 0.01606 0.01588 3.93559 R22 2.63504 -0.00037 0.00000 -0.00020 -0.00020 2.63484 R23 2.65216 -0.00011 0.00000 0.00129 0.00128 2.65344 R24 2.63534 0.00024 0.00000 0.00103 0.00103 2.63637 R25 2.04603 0.00001 0.00000 -0.00024 -0.00024 2.04580 R26 2.63431 -0.00010 0.00000 -0.00139 -0.00139 2.63292 R27 2.04269 -0.00004 0.00000 0.00014 0.00014 2.04283 R28 2.64460 0.00021 0.00000 0.00093 0.00093 2.64553 R29 2.58109 0.00071 0.00000 0.00277 0.00277 2.58386 R30 2.61365 -0.00011 0.00000 -0.00055 -0.00055 2.61310 R31 2.04752 -0.00000 0.00000 -0.00002 -0.00002 2.04751 R32 2.04878 -0.00007 0.00000 -0.00010 -0.00010 2.04868 R33 2.69683 0.00003 0.00000 0.00049 0.00049 2.69732 R34 2.05489 0.00003 0.00000 0.00020 0.00020 2.05508 R35 2.06529 -0.00005 0.00000 -0.00055 -0.00055 2.06473 R36 2.06578 -0.00003 0.00000 0.00032 0.00032 2.06610 R37 4.21168 -0.00008 0.00000 0.04715 0.04706 4.25874 R38 1.82420 -0.00058 0.00000 0.00029 0.00029 1.82449 R39 1.82681 -0.00034 0.00000 -0.00120 -0.00120 1.82560 A1 1.99409 -0.00009 0.00000 -0.01702 -0.01709 1.97700 A2 1.89586 -0.00016 0.00000 0.00509 0.00497 1.90083 A3 1.90202 0.00004 0.00000 0.00452 0.00441 1.90644 A4 1.88651 0.00005 0.00000 -0.00464 -0.00465 1.88186 A5 1.89937 0.00003 0.00000 -0.00318 -0.00318 1.89618 A6 1.88303 0.00015 0.00000 0.01718 0.01716 1.90019 A7 2.10414 -0.00012 0.00000 0.00693 0.00690 2.11103 A8 2.10803 0.00027 0.00000 -0.00634 -0.00637 2.10166 A9 2.07076 -0.00015 0.00000 -0.00031 -0.00032 2.07043 A10 2.11645 0.00005 0.00000 -0.00069 -0.00069 2.11577 A11 2.08759 -0.00007 0.00000 -0.00138 -0.00139 2.08621 A12 2.07914 0.00002 0.00000 0.00206 0.00206 2.08119 A13 2.07238 0.00004 0.00000 0.00152 0.00151 2.07390 A14 2.11587 -0.00005 0.00000 -0.00174 -0.00174 2.11413 A15 2.09492 0.00001 0.00000 0.00023 0.00023 2.09516 A16 2.11867 -0.00000 0.00000 -0.00077 -0.00078 2.11789 A17 2.08612 0.00019 0.00000 -0.00870 -0.00870 2.07742 A18 2.07840 -0.00019 0.00000 0.00948 0.00948 2.08788 A19 2.07763 0.00001 0.00000 -0.00018 -0.00018 2.07745 A20 2.09168 0.00005 0.00000 -0.00035 -0.00035 2.09133 A21 2.11387 -0.00006 0.00000 0.00052 0.00052 2.11439 A22 2.11043 0.00005 0.00000 0.00043 0.00043 2.11086 A23 2.05857 0.00059 0.00000 0.00255 0.00254 2.06111 A24 2.11418 -0.00064 0.00000 -0.00301 -0.00302 2.11116 A25 2.05619 0.00098 0.00000 0.02560 0.02560 2.08179 A26 2.08074 -0.00009 0.00000 -0.01933 -0.01933 2.06141 A27 2.14626 -0.00089 0.00000 -0.00627 -0.00627 2.13999 A28 2.13126 -0.00026 0.00000 -0.00847 -0.00859 2.12267 A29 2.09179 0.00026 0.00000 -0.00726 -0.00683 2.08496 A30 1.59648 0.00133 0.00000 0.01598 0.01607 1.61255 A31 1.63288 -0.00021 0.00000 -0.01278 -0.01292 1.61996 A32 2.06013 0.00000 0.00000 0.01570 0.01530 2.07543 A33 1.65375 -0.00070 0.00000 -0.00247 -0.00244 1.65130 A34 1.61135 -0.00010 0.00000 -0.01748 -0.01756 1.59379 A35 1.46090 -0.00047 0.00000 -0.00058 -0.00048 1.46042 A36 2.14121 -0.00026 0.00000 -0.00340 -0.00340 2.13781 A37 2.09019 0.00026 0.00000 0.00349 0.00349 2.09368 A38 2.05178 0.00000 0.00000 -0.00012 -0.00013 2.05165 A39 2.12443 0.00006 0.00000 0.00001 0.00001 2.12444 A40 2.09571 0.00001 0.00000 -0.00014 -0.00014 2.09558 A41 2.06301 -0.00007 0.00000 0.00014 0.00014 2.06315 A42 2.08953 0.00003 0.00000 -0.00001 -0.00000 2.08953 A43 2.08090 -0.00008 0.00000 0.00035 0.00035 2.08124 A44 2.11275 0.00004 0.00000 -0.00034 -0.00034 2.11241 A45 2.08328 -0.00022 0.00000 0.00023 0.00021 2.08349 A46 2.17486 0.00024 0.00000 -0.00207 -0.00210 2.17276 A47 2.02502 -0.00002 0.00000 0.00174 0.00171 2.02673 A48 2.09686 0.00010 0.00000 0.00008 0.00009 2.09696 A49 2.07596 -0.00004 0.00000 -0.00014 -0.00014 2.07582 A50 2.11036 -0.00006 0.00000 0.00006 0.00005 2.11041 A51 2.12041 0.00002 0.00000 -0.00025 -0.00025 2.12016 A52 2.08199 -0.00003 0.00000 -0.00031 -0.00031 2.08168 A53 2.08078 0.00001 0.00000 0.00056 0.00055 2.08134 A54 2.06191 0.00058 0.00000 -0.00149 -0.00149 2.06042 A55 1.84810 0.00003 0.00000 0.00062 0.00062 1.84872 A56 1.94026 0.00001 0.00000 -0.00069 -0.00069 1.93956 A57 1.94090 -0.00001 0.00000 0.00065 0.00065 1.94155 A58 1.91114 -0.00003 0.00000 0.00105 0.00105 1.91219 A59 1.91030 -0.00003 0.00000 -0.00135 -0.00135 1.90894 A60 1.91198 0.00003 0.00000 -0.00025 -0.00025 1.91173 A61 1.76756 0.00085 0.00000 0.02806 0.02806 1.79562 A62 1.78980 -0.00038 0.00000 -0.02012 -0.02317 1.76663 A63 1.43909 -0.00023 0.00000 -0.07343 -0.07082 1.36826 A64 3.22936 0.00113 0.00000 0.00321 0.00315 3.23251 A65 2.94029 0.00030 0.00000 0.02345 0.02341 2.96370 D1 2.22005 -0.00002 0.00000 -0.24611 -0.24611 1.97394 D2 -0.94630 0.00003 0.00000 -0.23263 -0.23262 -1.17892 D3 -1.95574 -0.00013 0.00000 -0.25960 -0.25964 -2.21538 D4 1.16110 -0.00008 0.00000 -0.24611 -0.24615 0.91495 D5 0.09159 -0.00002 0.00000 -0.23369 -0.23366 -0.14207 D6 -3.07476 0.00004 0.00000 -0.22021 -0.22017 2.98825 D7 -3.06523 0.00009 0.00000 0.01742 0.01735 -3.04787 D8 0.07413 -0.00011 0.00000 0.00224 0.00226 0.07639 D9 1.53294 0.00011 0.00000 0.01103 0.01104 1.54398 D10 -1.40735 -0.00019 0.00000 -0.01242 -0.01237 -1.41972 D11 1.10538 0.00032 0.00000 0.02538 0.02528 1.13066 D12 -2.03845 0.00012 0.00000 0.01020 0.01019 -2.02827 D13 -0.57964 0.00033 0.00000 0.01899 0.01897 -0.56067 D14 2.76326 0.00004 0.00000 -0.00446 -0.00444 2.75881 D15 -0.93531 0.00010 0.00000 0.00926 0.00921 -0.92610 D16 2.20405 -0.00010 0.00000 -0.00593 -0.00589 2.19816 D17 -2.62033 0.00011 0.00000 0.00287 0.00290 -2.61743 D18 0.72257 -0.00019 0.00000 -0.02059 -0.02051 0.70206 D19 3.12168 0.00000 0.00000 0.01809 0.01814 3.13982 D20 -0.02215 -0.00005 0.00000 0.01403 0.01407 -0.00808 D21 0.00432 -0.00005 0.00000 0.00498 0.00497 0.00930 D22 -3.13951 -0.00010 0.00000 0.00092 0.00091 -3.13860 D23 -3.12771 0.00011 0.00000 -0.01582 -0.01577 3.13970 D24 0.01790 -0.00009 0.00000 -0.00821 -0.00816 0.00973 D25 -0.01041 0.00016 0.00000 -0.00248 -0.00249 -0.01290 D26 3.13520 -0.00004 0.00000 0.00512 0.00512 3.14032 D27 0.00376 -0.00007 0.00000 -0.00376 -0.00375 0.00001 D28 3.14059 -0.00003 0.00000 -0.00247 -0.00247 3.13812 D29 -3.13560 -0.00002 0.00000 0.00029 0.00031 -3.13529 D30 0.00123 0.00003 0.00000 0.00158 0.00159 0.00282 D31 -0.00610 0.00010 0.00000 0.00001 0.00001 -0.00609 D32 3.13537 0.00010 0.00000 -0.00104 -0.00104 3.13434 D33 3.14020 0.00005 0.00000 -0.00126 -0.00125 3.13894 D34 -0.00151 0.00005 0.00000 -0.00231 -0.00230 -0.00381 D35 0.00018 0.00000 0.00000 0.00240 0.00239 0.00257 D36 -3.13669 -0.00002 0.00000 0.00458 0.00458 -3.13210 D37 -3.14130 0.00000 0.00000 0.00344 0.00344 -3.13785 D38 0.00502 -0.00002 0.00000 0.00562 0.00563 0.01065 D39 -0.01259 0.00001 0.00000 0.01512 0.01512 0.00253 D40 3.12925 0.00003 0.00000 0.01651 0.01651 -3.13743 D41 3.12889 0.00001 0.00000 0.01410 0.01410 -3.14020 D42 -0.01246 0.00003 0.00000 0.01548 0.01548 0.00302 D43 0.00820 -0.00013 0.00000 -0.00112 -0.00111 0.00709 D44 -3.13754 0.00007 0.00000 -0.00895 -0.00892 3.13673 D45 -3.13818 -0.00011 0.00000 -0.00333 -0.00333 -3.14151 D46 -0.00073 0.00010 0.00000 -0.01116 -0.01115 -0.01187 D47 -0.00812 -0.00033 0.00000 0.01222 0.01222 0.00410 D48 3.13836 -0.00038 0.00000 0.01843 0.01843 -3.12640 D49 3.13567 -0.00014 0.00000 0.02717 0.02726 -3.12026 D50 -0.00103 -0.00018 0.00000 0.03338 0.03347 0.03243 D51 1.64538 0.00077 0.00000 0.02850 0.02853 1.67391 D52 -1.49133 0.00073 0.00000 0.03471 0.03474 -1.45659 D53 -1.67785 0.00001 0.00000 0.03933 0.03920 -1.63865 D54 1.46863 -0.00004 0.00000 0.04554 0.04541 1.51404 D55 2.75201 0.00003 0.00000 0.04450 0.04432 2.79632 D56 0.61584 0.00020 0.00000 0.05141 0.05130 0.66714 D57 -1.43898 0.00016 0.00000 0.03542 0.03572 -1.40327 D58 1.28170 -0.00014 0.00000 0.16907 0.16836 1.45006 D59 -2.86551 -0.00043 0.00000 0.15770 0.15729 -2.70822 D60 -3.12767 -0.00015 0.00000 0.00537 0.00536 -3.12231 D61 0.00572 -0.00000 0.00000 0.00709 0.00708 0.01281 D62 0.00913 -0.00011 0.00000 -0.00070 -0.00070 0.00844 D63 -3.14065 0.00004 0.00000 0.00102 0.00103 -3.13963 D64 3.12407 0.00015 0.00000 -0.00964 -0.00965 3.11442 D65 -0.01801 0.00012 0.00000 -0.00630 -0.00632 -0.02432 D66 -0.01289 0.00010 0.00000 -0.00373 -0.00373 -0.01662 D67 3.12822 0.00007 0.00000 -0.00040 -0.00040 3.12783 D68 0.00086 0.00003 0.00000 0.00531 0.00530 0.00616 D69 3.14052 0.00011 0.00000 0.00836 0.00835 -3.13432 D70 -3.13269 -0.00011 0.00000 0.00362 0.00361 -3.12907 D71 0.00697 -0.00004 0.00000 0.00667 0.00666 0.01363 D72 -0.00744 0.00006 0.00000 -0.00549 -0.00549 -0.01292 D73 -3.14079 0.00006 0.00000 0.00955 0.00954 -3.13125 D74 3.13613 -0.00002 0.00000 -0.00859 -0.00859 3.12753 D75 0.00277 -0.00002 0.00000 0.00645 0.00643 0.00920 D76 0.00377 -0.00006 0.00000 0.00117 0.00118 0.00495 D77 -3.13527 -0.00003 0.00000 0.00001 0.00002 -3.13525 D78 3.13782 -0.00006 0.00000 -0.01262 -0.01263 3.12519 D79 -0.00121 -0.00003 0.00000 -0.01378 -0.01379 -0.01501 D80 -0.07487 0.00026 0.00000 -0.14605 -0.14605 -0.22092 D81 3.07471 0.00027 0.00000 -0.13146 -0.13146 2.94324 D82 0.00662 -0.00002 0.00000 0.00352 0.00352 0.01014 D83 -3.13449 0.00001 0.00000 0.00019 0.00019 -3.13431 D84 -3.13758 -0.00005 0.00000 0.00471 0.00470 -3.13288 D85 0.00449 -0.00002 0.00000 0.00137 0.00137 0.00586 D86 -3.06590 -0.00031 0.00000 0.14252 0.14252 -2.92337 D87 -0.99169 -0.00032 0.00000 0.14378 0.14378 -0.84791 D88 1.14375 -0.00028 0.00000 0.14343 0.14343 1.28718 D89 -2.35069 0.00052 0.00000 -0.15520 -0.15712 -2.50781 Item Value Threshold Converged? Maximum Force 0.026107 0.000450 NO RMS Force 0.002209 0.000300 NO Maximum Displacement 0.708786 0.001800 NO RMS Displacement 0.148070 0.001200 NO Predicted change in Energy=-4.699832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028066 0.059059 -0.034344 2 6 0 0.041855 0.040860 1.472763 3 6 0 1.216618 0.304657 2.184723 4 6 0 1.235212 0.291456 3.570771 5 6 0 0.056674 0.009121 4.254980 6 6 0 -1.131481 -0.250764 3.575371 7 6 0 -1.132199 -0.229090 2.190202 8 1 0 -2.037862 -0.431158 1.629762 9 1 0 -2.033869 -0.458401 4.131250 10 7 0 0.073128 -0.014675 5.696847 11 8 0 1.109028 0.213573 6.281157 12 8 0 -0.998346 -0.275659 6.296285 13 1 0 2.144261 0.492321 4.119165 14 1 0 2.131095 0.517725 1.645430 15 6 0 -0.218206 -1.302932 -0.646617 16 6 0 -0.153311 -1.518373 -2.102016 17 6 0 0.141034 -0.491963 -2.998624 18 6 0 0.176093 -0.709023 -4.376298 19 6 0 -0.095293 -1.978321 -4.882728 20 6 0 -0.384691 -3.023465 -3.997407 21 6 0 -0.405872 -2.793004 -2.634121 22 1 0 -0.624973 -3.614386 -1.961340 23 1 0 -0.588815 -4.009010 -4.398645 24 8 0 -0.076873 -2.302181 -6.211012 25 6 0 -0.033560 -1.237714 -7.160958 26 1 0 -0.251729 -1.689714 -8.125718 27 1 0 -0.784910 -0.477328 -6.934946 28 1 0 0.956602 -0.775172 -7.192730 29 1 0 0.415470 0.114231 -5.034749 30 1 0 0.344220 0.506380 -2.632529 31 1 0 -0.428900 -2.133140 -0.011429 32 1 0 -0.767748 0.726959 -0.373192 33 1 0 0.981724 0.435884 -0.396777 34 8 0 -2.251403 -1.047590 -0.608297 35 1 0 -2.561755 -1.694158 -1.254656 36 8 0 1.771592 -1.876274 -0.424569 37 1 0 1.779894 -2.174440 0.494297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507280 0.000000 3 C 2.529275 1.398765 0.000000 4 C 3.808946 2.426631 1.386236 0.000000 5 C 4.289710 2.782438 2.391396 1.391692 0.000000 6 C 3.804023 2.425433 2.784953 2.428016 1.393242 7 C 2.525441 1.402140 2.408704 2.789547 2.394467 8 H 2.697707 2.138381 3.382462 3.873333 3.387137 9 H 4.676700 3.409611 3.864827 3.400487 2.145753 10 N 5.731843 4.224565 3.707365 2.442203 1.442157 11 O 6.409205 4.928422 4.098858 2.714439 2.292301 12 O 6.422026 4.944549 4.706142 3.569149 2.315404 13 H 4.681628 3.409894 2.153557 1.080487 2.147078 14 H 2.730338 2.149916 1.082822 2.135589 3.372187 15 C 1.513456 2.522931 3.558026 4.737179 5.081604 16 C 2.607001 3.904912 4.855541 6.114245 6.541309 17 C 3.017175 4.504114 5.353370 6.705813 7.271381 18 C 4.411851 5.898462 6.719914 8.079518 8.661926 19 C 5.260510 6.669945 7.542013 8.853462 9.352578 20 C 5.037677 6.284488 7.201341 8.419627 8.803026 21 C 3.883478 5.009764 5.953926 7.120937 7.451548 22 H 4.199282 5.059500 5.995014 7.022830 7.227522 23 H 5.998070 7.160490 8.075150 9.237569 9.562806 24 O 6.613448 8.033949 8.885780 10.204499 10.718999 25 C 7.243897 8.728206 9.554246 10.914127 11.484179 26 H 8.282923 9.757659 10.603714 11.955914 12.500513 27 H 6.968999 8.464138 9.369418 10.725765 11.232068 28 H 7.266402 8.751767 9.443001 10.819809 11.509780 29 H 5.015693 6.518641 7.266284 8.646292 9.297249 30 H 2.655299 4.142651 4.899764 6.270646 6.911420 31 H 2.239437 2.674081 3.670649 4.634662 4.798678 32 H 1.092808 2.129257 3.264809 4.444812 4.755516 33 H 1.087575 2.129455 2.595485 3.978261 4.762005 34 O 2.598090 3.282463 4.653676 5.604832 5.485920 35 H 3.357097 4.150648 5.486409 6.453244 6.333515 36 O 2.633947 3.204257 3.445702 4.577062 5.328586 37 H 2.887366 2.980895 3.052990 3.980204 4.677624 6 7 8 9 10 6 C 0.000000 7 C 1.385339 0.000000 8 H 2.153942 1.084044 0.000000 9 H 1.080008 2.152501 2.501640 0.000000 10 N 2.451016 3.714208 4.601187 2.662221 0.000000 11 O 3.543553 4.685612 5.652794 3.866710 1.211035 12 O 2.724282 4.108527 4.783431 2.406881 1.255187 13 H 3.402701 3.869951 4.953797 4.284949 2.652492 14 H 3.867771 3.391695 4.275609 4.947630 4.575222 15 C 4.445932 3.167975 3.041881 5.180529 6.479508 16 C 5.898845 4.587332 4.319692 6.596488 7.945732 17 C 6.700365 5.349219 5.115980 7.454290 8.708825 18 C 8.071481 6.712741 6.407150 8.793471 10.097573 19 C 8.694687 7.359438 6.969922 9.344519 10.761584 20 C 8.098922 6.830360 6.412337 8.681844 10.160757 21 C 6.748873 5.511379 5.140273 7.339686 8.795089 22 H 6.498128 5.380781 5.002520 7.004633 8.490765 23 H 8.831978 7.615509 7.158383 9.351691 10.877125 24 O 10.054542 8.717329 8.296020 10.686054 12.126512 25 C 10.837355 9.469347 9.052321 11.494457 12.916283 26 H 11.822015 10.455949 9.997181 12.446904 13.927476 27 H 10.518470 9.135128 8.655995 11.136470 12.669352 28 H 10.981216 9.628121 9.323171 11.716475 12.942182 29 H 8.755596 7.396829 7.122640 9.504879 10.737829 30 H 6.425651 5.097006 4.971963 7.234281 8.350060 31 H 4.111215 2.994531 2.859897 4.747891 6.109365 32 H 4.084042 2.760044 2.639365 4.826815 6.172719 33 H 4.551383 3.406366 3.738519 5.513310 6.177444 34 O 4.403661 3.123165 2.331200 4.780980 6.798911 35 H 5.240060 4.007131 3.192099 5.551013 7.621460 36 O 5.202849 4.240548 4.562957 6.103064 6.619824 37 H 4.655068 3.891114 4.347825 5.542293 5.885930 11 12 13 14 15 11 O 0.000000 12 O 2.163471 0.000000 13 H 2.413217 3.899439 0.000000 14 H 4.756794 5.661564 2.473901 0.000000 15 C 7.214942 7.061713 5.613989 3.753330 0.000000 16 C 8.652787 8.531699 6.929995 4.838136 1.472689 17 C 9.356769 9.366980 7.459535 5.152383 2.513695 18 C 10.737919 10.745750 8.802830 6.448888 3.797199 19 C 11.440591 11.343936 9.599675 7.335114 4.291374 20 C 10.879269 10.671790 9.199733 7.121152 3.770377 21 C 9.529775 9.297322 7.931167 5.975925 2.491125 22 H 9.251961 8.914868 7.842591 6.138325 2.690125 23 H 11.609093 11.335217 10.014229 8.026212 4.640896 24 O 12.798034 12.703873 10.929558 8.634273 5.655171 25 C 13.568426 13.526040 11.617965 9.236870 6.517284 26 H 14.595623 14.510381 12.666460 10.296891 7.489170 27 H 13.368984 13.234489 11.476657 9.116802 6.367563 28 H 13.510976 13.639093 11.444477 9.009111 6.671604 29 H 11.337576 11.425551 9.323402 6.908760 4.654632 30 H 8.951227 9.062990 6.987541 4.636161 2.744773 31 H 6.889769 6.600133 5.529558 4.040525 1.066349 32 H 6.932980 6.748358 5.358743 3.538630 2.120664 33 H 6.682846 7.015986 4.663520 2.344859 2.127377 34 O 7.768372 7.059694 6.636421 5.170666 2.049526 35 H 8.596659 7.840477 7.470290 5.943548 2.452547 36 O 7.055013 7.443413 5.137572 3.185179 2.082625 37 H 6.296064 6.707239 4.514870 2.948932 2.460410 16 17 18 19 20 16 C 0.000000 17 C 1.394297 0.000000 18 C 2.436373 1.395109 0.000000 19 C 2.819091 2.411422 1.393284 0.000000 20 C 2.431326 2.771724 2.411364 1.399953 0.000000 21 C 1.404139 2.393065 2.777920 2.411721 1.382791 22 H 2.153027 3.378202 3.861977 3.389952 2.133657 23 H 3.415763 3.855173 3.387550 2.145133 1.083493 24 O 4.183784 3.693753 2.443014 1.367320 2.348414 25 C 5.068136 4.232216 2.842147 2.396381 3.649692 26 H 6.026942 5.279769 3.899094 3.259563 4.340451 27 H 4.983965 4.043787 2.742971 2.634417 3.907956 28 H 5.263043 4.282041 2.923330 2.808943 4.130856 29 H 3.404384 2.142099 1.081021 2.159343 3.400216 30 H 2.151420 1.082589 2.132182 3.380874 3.854090 31 H 2.196461 3.455665 4.631005 4.885163 4.084441 32 H 2.899635 3.033901 4.356345 5.301571 5.229469 33 H 2.831124 2.887433 4.218583 5.206928 5.176748 34 O 2.618172 3.427265 4.495020 4.877072 4.344510 35 H 2.559203 3.433914 4.267430 4.396259 3.745577 36 O 2.578212 3.346760 4.418627 4.834342 4.327907 37 H 3.302809 4.209167 5.333134 5.697998 5.057833 21 22 23 24 25 21 C 0.000000 22 H 1.084116 0.000000 23 H 2.150740 2.469310 0.000000 24 O 3.625368 4.481295 2.541658 0.000000 25 C 4.801020 5.747553 3.952058 1.427363 0.000000 26 H 5.603449 6.468634 4.402707 2.017868 1.087503 27 H 4.899298 5.882471 4.352476 2.086980 1.092609 28 H 5.168065 6.158730 4.544550 2.088923 1.093332 29 H 3.858708 4.942767 4.291192 2.732223 2.559325 30 H 3.383574 4.286087 4.937455 4.568465 4.867366 31 H 2.704527 2.456560 4.774110 6.211870 7.216221 32 H 4.199154 4.624919 6.218174 6.613104 7.104417 33 H 4.166155 4.629688 6.183738 6.513290 7.041724 34 O 3.249064 3.326325 5.089297 6.139462 6.920430 35 H 2.785357 2.817410 4.374437 5.577616 6.440848 36 O 3.234790 3.335599 5.090518 6.089429 7.003233 37 H 3.866160 3.726524 5.737361 6.958812 7.922689 26 27 28 29 30 26 H 0.000000 27 H 1.781039 0.000000 28 H 1.779584 1.785504 0.000000 29 H 3.640530 2.324135 2.395984 0.000000 30 H 5.945848 4.555591 4.776276 2.435060 0.000000 31 H 8.128327 7.127661 7.438735 5.567529 3.799335 32 H 8.136845 6.671374 7.192766 4.848253 2.527792 33 H 8.110246 6.833930 6.903061 4.683469 2.325934 34 O 7.805296 6.519379 7.329411 5.296746 3.640000 35 H 7.248982 6.074830 6.963052 5.140355 3.896869 36 O 7.964693 7.132866 6.905407 5.201437 3.548172 37 H 8.869448 8.040650 7.856598 6.137590 4.361765 31 32 33 34 35 31 H 0.000000 32 H 2.902732 0.000000 33 H 2.956051 1.773679 0.000000 34 O 2.203675 2.324980 3.563502 0.000000 35 H 2.507466 3.139625 4.222473 0.965478 0.000000 36 O 2.253627 3.636993 2.443510 4.111565 4.415892 37 H 2.266327 3.957416 2.871390 4.328610 4.705254 36 37 36 O 0.000000 37 H 0.966067 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.217515 -0.333201 -0.851938 2 6 0 1.697914 -0.239556 -0.584466 3 6 0 2.467190 -1.390628 -0.384986 4 6 0 3.829410 -1.311149 -0.140668 5 6 0 4.430953 -0.056993 -0.095460 6 6 0 3.693955 1.108031 -0.297136 7 6 0 2.334428 1.009135 -0.544261 8 1 0 1.730212 1.895394 -0.701167 9 1 0 4.187537 2.068127 -0.265365 10 7 0 5.846208 0.031229 0.167391 11 8 0 6.480976 -0.985518 0.340308 12 8 0 6.370091 1.171107 0.208858 13 1 0 4.421621 -2.201138 0.016364 14 1 0 1.991116 -2.362693 -0.415759 15 6 0 -0.629299 0.236692 0.265505 16 6 0 -2.098416 0.135435 0.249563 17 6 0 -2.794806 -0.490110 -0.783780 18 6 0 -4.188271 -0.557057 -0.793929 19 6 0 -4.915081 0.018543 0.246106 20 6 0 -4.233001 0.643740 1.296709 21 6 0 -2.851079 0.692716 1.295767 22 1 0 -2.337506 1.174510 2.120039 23 1 0 -4.805102 1.083800 2.104797 24 8 0 -6.279033 0.000304 0.340260 25 6 0 -7.025958 -0.398600 -0.808802 26 1 0 -8.059117 -0.130102 -0.601060 27 1 0 -6.683934 0.127760 -1.703094 28 1 0 -6.957210 -1.477650 -0.970970 29 1 0 -4.687028 -1.057842 -1.611890 30 1 0 -2.255061 -0.935169 -1.609974 31 1 0 -0.154120 0.710314 1.094352 32 1 0 -0.013517 0.223094 -1.763743 33 1 0 -0.054948 -1.375986 -0.997478 34 8 0 -0.584999 2.118686 -0.544861 35 1 0 -1.340737 2.550686 -0.127268 36 8 0 -0.474084 -1.498508 1.406696 37 1 0 0.378004 -1.362250 1.841051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1797276 0.0979790 0.0957306 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1565.7768241082 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.04D-06 NBF= 663 NBsUse= 660 1.00D-06 EigRej= 7.65D-07 NBFU= 660 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.996058 -0.088696 -0.000135 0.001097 Ang= -10.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23874123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 893. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1498 103. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 498. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1916 640. Error on total polarization charges = 0.02517 SCF Done: E(RB3LYP) = -1012.37130390 A.U. after 17 cycles NFock= 17 Conv=0.37D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000523978 -0.000652123 0.000199979 2 6 -0.000468613 0.000495231 0.000251656 3 6 0.000565721 0.000046063 0.000054395 4 6 0.000461959 0.000144800 -0.000442078 5 6 -0.000017533 -0.000049385 -0.007131274 6 6 -0.001181008 0.000211317 -0.001202530 7 6 0.000162946 -0.000010323 0.000044500 8 1 0.000479238 -0.000653148 0.001051971 9 1 -0.000026946 -0.000140289 0.000042214 10 7 -0.033975254 -0.008039002 0.007830378 11 8 0.018910558 0.004261321 0.009621085 12 8 0.015139775 0.003777134 -0.009524184 13 1 -0.000075682 -0.000007657 -0.000140848 14 1 -0.000191411 0.000056881 0.000147473 15 6 0.001087894 0.004197746 -0.002516791 16 6 -0.000559542 -0.000595446 -0.000246724 17 6 -0.000620520 -0.000355122 0.000431991 18 6 -0.000518869 -0.000153289 0.000186181 19 6 0.001763810 -0.000478953 0.000415983 20 6 0.000423770 0.000249205 -0.000290082 21 6 0.000334311 0.000700662 0.000497920 22 1 -0.000167318 -0.000013062 -0.000024140 23 1 0.000090611 -0.000044526 0.000008859 24 8 -0.002546093 0.000189239 -0.000115411 25 6 0.001044110 -0.000047542 -0.000215683 26 1 0.000353634 0.000026440 -0.000249474 27 1 -0.000216222 -0.000275917 -0.000357153 28 1 -0.000121853 0.000246762 0.000318948 29 1 -0.000002079 0.000052306 -0.000031686 30 1 0.000153533 -0.000001927 -0.000082657 31 1 0.000336405 -0.003195376 0.000602432 32 1 0.000589790 0.000069454 0.000179986 33 1 -0.000099483 0.000487769 -0.000048847 34 8 -0.000990018 0.000503261 -0.000188585 35 1 0.000721671 0.000157503 0.000397828 36 8 -0.000902537 -0.001736362 0.000351496 37 1 0.000585224 0.000576354 0.000172872 ------------------------------------------------------------------- Cartesian Forces: Max 0.033975254 RMS 0.004450269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021622969 RMS 0.002164081 Search for a saddle point. Step number 34 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03627 -0.00004 0.00066 0.00144 0.00519 Eigenvalues --- 0.00630 0.00851 0.01296 0.01365 0.01452 Eigenvalues --- 0.01591 0.01713 0.01803 0.01896 0.01930 Eigenvalues --- 0.02094 0.02188 0.02263 0.02404 0.02483 Eigenvalues --- 0.02586 0.02602 0.02714 0.02726 0.02858 Eigenvalues --- 0.03145 0.03183 0.03352 0.03712 0.04051 Eigenvalues --- 0.04126 0.04489 0.04919 0.06015 0.07325 Eigenvalues --- 0.07842 0.08493 0.08796 0.08867 0.09045 Eigenvalues --- 0.10157 0.10776 0.10834 0.11089 0.11569 Eigenvalues --- 0.11808 0.11839 0.12106 0.12339 0.12710 Eigenvalues --- 0.13648 0.14737 0.15898 0.17692 0.18214 Eigenvalues --- 0.18569 0.18786 0.19030 0.19171 0.19570 Eigenvalues --- 0.19657 0.20183 0.22212 0.23563 0.23976 Eigenvalues --- 0.24581 0.27111 0.27463 0.29422 0.29705 Eigenvalues --- 0.31307 0.32043 0.32496 0.32763 0.33195 Eigenvalues --- 0.33201 0.33456 0.34002 0.34523 0.34622 Eigenvalues --- 0.34712 0.34923 0.34962 0.35303 0.35314 Eigenvalues --- 0.35630 0.38204 0.38636 0.38766 0.39263 Eigenvalues --- 0.41288 0.41909 0.42424 0.43405 0.44033 Eigenvalues --- 0.45165 0.48004 0.48085 0.48757 0.49474 Eigenvalues --- 0.49523 0.60626 0.91544 1.04474 2.06631 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D8 D12 1 -0.57850 0.50928 0.20803 -0.18489 -0.17943 D49 D16 D15 D11 D47 1 0.17875 -0.17828 0.17451 0.17336 -0.17218 RFO step: Lambda0=6.186883190D-06 Lambda=-2.94506875D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08679102 RMS(Int)= 0.00269754 Iteration 2 RMS(Cart)= 0.00426894 RMS(Int)= 0.00020944 Iteration 3 RMS(Cart)= 0.00001203 RMS(Int)= 0.00020934 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84835 0.00060 0.00000 0.00169 0.00169 2.85003 R2 2.86002 0.00035 0.00000 -0.00452 -0.00452 2.85550 R3 2.06511 -0.00044 0.00000 0.00026 0.00026 2.06537 R4 2.05522 0.00010 0.00000 0.00139 0.00139 2.05661 R5 2.64328 0.00028 0.00000 0.00060 0.00060 2.64388 R6 2.64966 0.00026 0.00000 -0.00030 -0.00030 2.64936 R7 2.61961 -0.00016 0.00000 0.00018 0.00018 2.61978 R8 2.04624 -0.00022 0.00000 0.00011 0.00011 2.04634 R9 2.62992 0.00064 0.00000 -0.00045 -0.00045 2.62946 R10 2.04183 -0.00013 0.00000 -0.00068 -0.00068 2.04115 R11 2.63284 0.00067 0.00000 0.00079 0.00079 2.63363 R12 2.72528 0.00793 0.00000 0.01194 0.01194 2.73722 R13 2.61791 -0.00079 0.00000 -0.00135 -0.00135 2.61657 R14 2.04092 0.00007 0.00000 0.00059 0.00059 2.04151 R15 2.04855 -0.00082 0.00000 -0.00120 -0.00120 2.04735 R16 2.28852 0.02162 0.00000 0.04229 0.04229 2.33081 R17 2.37196 -0.01826 0.00000 -0.04204 -0.04204 2.32992 R18 2.78298 -0.00020 0.00000 -0.00209 -0.00209 2.78089 R19 2.01511 0.00295 0.00000 0.00746 0.00779 2.02290 R20 3.87304 0.00036 0.00000 0.02584 0.02584 3.89888 R21 3.93559 0.00036 0.00000 -0.00347 -0.00353 3.93206 R22 2.63484 -0.00055 0.00000 -0.00097 -0.00097 2.63387 R23 2.65344 -0.00066 0.00000 -0.00133 -0.00134 2.65210 R24 2.63637 0.00016 0.00000 -0.00002 -0.00002 2.63636 R25 2.04580 -0.00000 0.00000 0.00018 0.00018 2.04598 R26 2.63292 -0.00001 0.00000 0.00034 0.00034 2.63327 R27 2.04283 0.00006 0.00000 0.00005 0.00005 2.04288 R28 2.64553 -0.00040 0.00000 -0.00054 -0.00054 2.64499 R29 2.58386 0.00055 0.00000 -0.00054 -0.00054 2.58332 R30 2.61310 0.00020 0.00000 0.00022 0.00022 2.61331 R31 2.04751 0.00002 0.00000 0.00004 0.00004 2.04755 R32 2.04868 0.00003 0.00000 -0.00001 -0.00001 2.04868 R33 2.69732 0.00032 0.00000 -0.00014 -0.00014 2.69719 R34 2.05508 0.00014 0.00000 0.00007 0.00007 2.05515 R35 2.06473 -0.00012 0.00000 0.00020 0.00020 2.06493 R36 2.06610 -0.00002 0.00000 -0.00026 -0.00026 2.06583 R37 4.25874 -0.00035 0.00000 -0.03053 -0.03064 4.22810 R38 1.82449 -0.00061 0.00000 -0.00102 -0.00102 1.82347 R39 1.82560 -0.00001 0.00000 0.00029 0.00029 1.82589 A1 1.97700 0.00096 0.00000 0.01104 0.01101 1.98801 A2 1.90083 -0.00026 0.00000 -0.00533 -0.00535 1.89548 A3 1.90644 -0.00055 0.00000 -0.00206 -0.00214 1.90430 A4 1.88186 -0.00048 0.00000 0.00005 0.00007 1.88193 A5 1.89618 0.00042 0.00000 0.00512 0.00510 1.90128 A6 1.90019 -0.00012 0.00000 -0.00959 -0.00961 1.89058 A7 2.11103 -0.00037 0.00000 -0.00474 -0.00475 2.10629 A8 2.10166 0.00051 0.00000 0.00509 0.00508 2.10674 A9 2.07043 -0.00015 0.00000 -0.00041 -0.00042 2.07002 A10 2.11577 -0.00004 0.00000 0.00041 0.00041 2.11618 A11 2.08621 0.00006 0.00000 0.00073 0.00073 2.08693 A12 2.08119 -0.00002 0.00000 -0.00112 -0.00112 2.08007 A13 2.07390 0.00008 0.00000 -0.00080 -0.00081 2.07309 A14 2.11413 -0.00013 0.00000 0.00039 0.00039 2.11452 A15 2.09516 0.00005 0.00000 0.00041 0.00042 2.09557 A16 2.11789 -0.00020 0.00000 0.00067 0.00067 2.11856 A17 2.07742 0.00010 0.00000 0.00370 0.00370 2.08112 A18 2.08788 0.00010 0.00000 -0.00437 -0.00437 2.08350 A19 2.07745 -0.00012 0.00000 -0.00041 -0.00041 2.07704 A20 2.09133 0.00005 0.00000 0.00105 0.00105 2.09238 A21 2.11439 0.00007 0.00000 -0.00062 -0.00062 2.11376 A22 2.11086 0.00043 0.00000 0.00063 0.00062 2.11148 A23 2.06111 0.00054 0.00000 0.00337 0.00337 2.06448 A24 2.11116 -0.00097 0.00000 -0.00394 -0.00394 2.10721 A25 2.08179 -0.00069 0.00000 -0.01297 -0.01297 2.06881 A26 2.06141 -0.00074 0.00000 0.00737 0.00737 2.06878 A27 2.13999 0.00143 0.00000 0.00560 0.00560 2.14560 A28 2.12267 0.00086 0.00000 0.00646 0.00642 2.12909 A29 2.08496 0.00028 0.00000 0.00573 0.00598 2.09094 A30 1.61255 -0.00086 0.00000 -0.00606 -0.00602 1.60653 A31 1.61996 0.00116 0.00000 0.01147 0.01141 1.63137 A32 2.07543 -0.00114 0.00000 -0.01214 -0.01236 2.06307 A33 1.65130 0.00018 0.00000 -0.00011 -0.00011 1.65119 A34 1.59379 -0.00019 0.00000 0.00686 0.00680 1.60060 A35 1.46042 0.00054 0.00000 0.00284 0.00287 1.46329 A36 2.13781 0.00048 0.00000 0.00217 0.00217 2.13998 A37 2.09368 -0.00040 0.00000 -0.00200 -0.00200 2.09167 A38 2.05165 -0.00008 0.00000 -0.00012 -0.00013 2.05152 A39 2.12444 0.00000 0.00000 0.00015 0.00015 2.12459 A40 2.09558 0.00010 0.00000 0.00075 0.00075 2.09633 A41 2.06315 -0.00010 0.00000 -0.00089 -0.00089 2.06227 A42 2.08953 0.00017 0.00000 0.00021 0.00020 2.08974 A43 2.08124 -0.00009 0.00000 -0.00039 -0.00039 2.08085 A44 2.11241 -0.00008 0.00000 0.00018 0.00018 2.11259 A45 2.08349 -0.00036 0.00000 -0.00065 -0.00066 2.08283 A46 2.17276 0.00036 0.00000 0.00147 0.00146 2.17422 A47 2.02673 0.00000 0.00000 -0.00066 -0.00067 2.02606 A48 2.09696 0.00007 0.00000 0.00008 0.00008 2.09703 A49 2.07582 -0.00002 0.00000 0.00015 0.00016 2.07597 A50 2.11041 -0.00005 0.00000 -0.00024 -0.00024 2.11018 A51 2.12016 0.00019 0.00000 0.00046 0.00046 2.12062 A52 2.08168 -0.00005 0.00000 0.00028 0.00028 2.08197 A53 2.08134 -0.00014 0.00000 -0.00074 -0.00074 2.08060 A54 2.06042 0.00089 0.00000 0.00158 0.00158 2.06200 A55 1.84872 0.00023 0.00000 0.00013 0.00013 1.84885 A56 1.93956 0.00008 0.00000 0.00058 0.00058 1.94014 A57 1.94155 -0.00009 0.00000 -0.00052 -0.00052 1.94104 A58 1.91219 -0.00015 0.00000 -0.00086 -0.00086 1.91134 A59 1.90894 -0.00005 0.00000 0.00053 0.00053 1.90948 A60 1.91173 -0.00001 0.00000 0.00012 0.00012 1.91185 A61 1.79562 -0.00103 0.00000 -0.01606 -0.01606 1.77956 A62 1.76663 0.00071 0.00000 0.01671 0.01476 1.78139 A63 1.36826 0.00030 0.00000 0.04978 0.05142 1.41968 A64 3.23251 0.00030 0.00000 0.00541 0.00538 3.23789 A65 2.96370 -0.00034 0.00000 -0.01257 -0.01259 2.95111 D1 1.97394 0.00080 0.00000 0.13613 0.13613 2.11007 D2 -1.17892 0.00076 0.00000 0.12937 0.12937 -1.04955 D3 -2.21538 0.00063 0.00000 0.13959 0.13957 -2.07581 D4 0.91495 0.00059 0.00000 0.13283 0.13281 1.04776 D5 -0.14207 0.00001 0.00000 0.12367 0.12369 -0.01838 D6 2.98825 -0.00003 0.00000 0.11691 0.11693 3.10518 D7 -3.04787 -0.00024 0.00000 -0.00607 -0.00611 -3.05398 D8 0.07639 -0.00015 0.00000 -0.00267 -0.00268 0.07371 D9 1.54398 -0.00001 0.00000 -0.00291 -0.00292 1.54106 D10 -1.41972 0.00033 0.00000 0.00966 0.00967 -1.41005 D11 1.13066 -0.00018 0.00000 -0.00633 -0.00637 1.12429 D12 -2.02827 -0.00009 0.00000 -0.00293 -0.00294 -2.03120 D13 -0.56067 0.00005 0.00000 -0.00318 -0.00318 -0.56385 D14 2.75881 0.00039 0.00000 0.00939 0.00941 2.76822 D15 -0.92610 -0.00000 0.00000 0.00225 0.00224 -0.92386 D16 2.19816 0.00009 0.00000 0.00565 0.00567 2.20383 D17 -2.61743 0.00023 0.00000 0.00541 0.00543 -2.61200 D18 0.70206 0.00057 0.00000 0.01797 0.01801 0.72007 D19 3.13982 -0.00025 0.00000 -0.01354 -0.01353 3.12629 D20 -0.00808 -0.00004 0.00000 -0.00940 -0.00939 -0.01747 D21 0.00930 -0.00022 0.00000 -0.00694 -0.00694 0.00235 D22 -3.13860 -0.00001 0.00000 -0.00280 -0.00280 -3.14141 D23 3.13970 0.00028 0.00000 0.01499 0.01501 -3.12847 D24 0.00973 0.00045 0.00000 0.00801 0.00801 0.01775 D25 -0.01290 0.00024 0.00000 0.00836 0.00836 -0.00454 D26 3.14032 0.00041 0.00000 0.00138 0.00136 -3.14151 D27 0.00001 0.00006 0.00000 0.00110 0.00111 0.00112 D28 3.13812 0.00013 0.00000 0.00176 0.00177 3.13989 D29 -3.13529 -0.00015 0.00000 -0.00303 -0.00302 -3.13831 D30 0.00282 -0.00008 0.00000 -0.00237 -0.00237 0.00045 D31 -0.00609 0.00008 0.00000 0.00353 0.00353 -0.00256 D32 3.13434 0.00011 0.00000 0.00446 0.00446 3.13879 D33 3.13894 0.00001 0.00000 0.00288 0.00289 -3.14136 D34 -0.00381 0.00004 0.00000 0.00381 0.00381 0.00000 D35 0.00257 -0.00006 0.00000 -0.00213 -0.00214 0.00044 D36 -3.13210 -0.00017 0.00000 -0.00425 -0.00426 -3.13637 D37 -3.13785 -0.00008 0.00000 -0.00307 -0.00307 -3.14092 D38 0.01065 -0.00020 0.00000 -0.00519 -0.00519 0.00546 D39 0.00253 0.00006 0.00000 -0.00188 -0.00188 0.00065 D40 -3.13743 -0.00009 0.00000 -0.00303 -0.00303 -3.14046 D41 -3.14020 0.00008 0.00000 -0.00097 -0.00097 -3.14118 D42 0.00302 -0.00006 0.00000 -0.00212 -0.00213 0.00090 D43 0.00709 -0.00011 0.00000 -0.00392 -0.00392 0.00318 D44 3.13673 -0.00028 0.00000 0.00331 0.00330 3.14003 D45 -3.14151 0.00001 0.00000 -0.00176 -0.00176 3.13992 D46 -0.01187 -0.00016 0.00000 0.00547 0.00546 -0.00642 D47 0.00410 0.00047 0.00000 -0.00350 -0.00350 0.00060 D48 -3.12640 0.00036 0.00000 -0.00887 -0.00887 -3.13527 D49 -3.12026 0.00036 0.00000 -0.00706 -0.00705 -3.12731 D50 0.03243 0.00025 0.00000 -0.01243 -0.01242 0.02001 D51 1.67391 -0.00032 0.00000 -0.00981 -0.00980 1.66411 D52 -1.45659 -0.00043 0.00000 -0.01518 -0.01517 -1.47176 D53 -1.63865 -0.00084 0.00000 -0.02167 -0.02169 -1.66034 D54 1.51404 -0.00095 0.00000 -0.02704 -0.02706 1.48698 D55 2.79632 0.00021 0.00000 0.03696 0.03687 2.83319 D56 0.66714 -0.00057 0.00000 0.03119 0.03113 0.69827 D57 -1.40327 0.00058 0.00000 0.04332 0.04346 -1.35980 D58 1.45006 -0.00070 0.00000 -0.13070 -0.13106 1.31900 D59 -2.70822 0.00022 0.00000 -0.12307 -0.12331 -2.83153 D60 -3.12231 -0.00020 0.00000 -0.00939 -0.00940 -3.13171 D61 0.01281 -0.00006 0.00000 -0.00565 -0.00566 0.00715 D62 0.00844 -0.00010 0.00000 -0.00415 -0.00415 0.00428 D63 -3.13963 0.00005 0.00000 -0.00042 -0.00042 -3.14005 D64 3.11442 0.00027 0.00000 0.01274 0.01273 3.12715 D65 -0.02432 0.00019 0.00000 0.01031 0.01030 -0.01402 D66 -0.01662 0.00016 0.00000 0.00761 0.00762 -0.00900 D67 3.12783 0.00008 0.00000 0.00518 0.00518 3.13301 D68 0.00616 -0.00004 0.00000 -0.00297 -0.00297 0.00319 D69 -3.13432 0.00005 0.00000 -0.00238 -0.00238 -3.13670 D70 -3.12907 -0.00018 0.00000 -0.00664 -0.00664 -3.13571 D71 0.01363 -0.00009 0.00000 -0.00605 -0.00605 0.00758 D72 -0.01292 0.00012 0.00000 0.00678 0.00678 -0.00614 D73 -3.13125 0.00005 0.00000 -0.00220 -0.00220 -3.13346 D74 3.12753 0.00003 0.00000 0.00618 0.00618 3.13372 D75 0.00920 -0.00005 0.00000 -0.00280 -0.00280 0.00640 D76 0.00495 -0.00006 0.00000 -0.00341 -0.00341 0.00154 D77 -3.13525 -0.00003 0.00000 -0.00244 -0.00244 -3.13769 D78 3.12519 0.00002 0.00000 0.00486 0.00486 3.13005 D79 -0.01501 0.00004 0.00000 0.00583 0.00582 -0.00918 D80 -0.22092 0.00076 0.00000 0.09008 0.09008 -0.13085 D81 2.94324 0.00069 0.00000 0.08137 0.08136 3.02461 D82 0.01014 -0.00009 0.00000 -0.00393 -0.00393 0.00621 D83 -3.13431 -0.00000 0.00000 -0.00150 -0.00150 -3.13581 D84 -3.13288 -0.00011 0.00000 -0.00492 -0.00492 -3.13780 D85 0.00586 -0.00003 0.00000 -0.00249 -0.00249 0.00338 D86 -2.92337 -0.00082 0.00000 -0.08855 -0.08855 -3.01192 D87 -0.84791 -0.00081 0.00000 -0.08918 -0.08918 -0.93709 D88 1.28718 -0.00084 0.00000 -0.08899 -0.08899 1.19819 D89 -2.50781 0.00074 0.00000 0.12583 0.12461 -2.38321 Item Value Threshold Converged? Maximum Force 0.021623 0.000450 NO RMS Force 0.002164 0.000300 NO Maximum Displacement 0.415341 0.001800 NO RMS Displacement 0.086792 0.001200 NO Predicted change in Energy=-1.771597D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049181 0.035796 -0.028285 2 6 0 0.061887 0.016079 1.479706 3 6 0 1.207376 0.393203 2.188971 4 6 0 1.226280 0.396681 3.575168 5 6 0 0.077974 0.014394 4.261748 6 6 0 -1.079771 -0.365066 3.585049 7 6 0 -1.080400 -0.359791 2.200433 8 1 0 -1.964507 -0.650947 1.646035 9 1 0 -1.959252 -0.652839 4.142532 10 7 0 0.087796 0.011007 5.710184 11 8 0 1.120502 0.350055 6.293168 12 8 0 -0.936383 -0.331167 6.305263 13 1 0 2.111981 0.686619 4.121195 14 1 0 2.098434 0.686594 1.648081 15 6 0 -0.247161 -1.306523 -0.655722 16 6 0 -0.196673 -1.514697 -2.111633 17 6 0 0.126403 -0.495217 -3.005455 18 6 0 0.157491 -0.710209 -4.383539 19 6 0 -0.143930 -1.971616 -4.893185 20 6 0 -0.467094 -3.008618 -4.010426 21 6 0 -0.487706 -2.778991 -2.646875 22 1 0 -0.734769 -3.594548 -1.976705 23 1 0 -0.696821 -3.987827 -4.413393 24 8 0 -0.134948 -2.293981 -6.221634 25 6 0 0.044694 -1.241338 -7.168646 26 1 0 -0.113735 -1.689529 -8.146790 27 1 0 -0.682684 -0.441138 -7.011706 28 1 0 1.056619 -0.830993 -7.116743 29 1 0 0.417829 0.108526 -5.039709 30 1 0 0.359531 0.496009 -2.637583 31 1 0 -0.490355 -2.142725 -0.033204 32 1 0 -0.719440 0.737815 -0.361335 33 1 0 1.013799 0.388584 -0.388107 34 8 0 -2.280973 -0.962842 -0.607911 35 1 0 -2.608996 -1.615742 -1.238172 36 8 0 1.706335 -1.985947 -0.428166 37 1 0 1.742256 -2.184778 0.516691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508173 0.000000 3 C 2.526931 1.399080 0.000000 4 C 3.807975 2.427268 1.386330 0.000000 5 C 4.290183 2.782089 2.390700 1.391453 0.000000 6 C 3.806758 2.425103 2.784789 2.428627 1.393659 7 C 2.529748 1.401978 2.408537 2.789788 2.393922 8 H 2.707379 2.139827 3.383175 3.873009 3.384724 9 H 4.680143 3.409267 3.864989 3.401618 2.147022 10 N 5.738653 4.230560 3.714630 2.450140 1.448474 11 O 6.419288 4.939800 4.105343 2.720458 2.307857 12 O 6.420267 4.939952 4.697263 3.558131 2.307442 13 H 4.679412 3.410274 2.153576 1.080128 2.146818 14 H 2.726386 2.150689 1.082878 2.135033 3.371256 15 C 1.511064 2.530778 3.618981 4.792949 5.102160 16 C 2.608603 3.912524 4.909850 6.165862 6.559995 17 C 3.025141 4.514671 5.379577 6.731256 7.285210 18 C 4.420010 5.908830 6.746678 8.106079 8.675964 19 C 5.266332 6.678850 7.587842 8.899399 9.370501 20 C 5.039091 6.290482 7.266964 8.485565 8.824090 21 C 3.881788 5.014293 6.026734 7.192805 7.473423 22 H 4.194081 5.061429 6.084977 7.113291 7.252814 23 H 5.997936 7.164881 8.149270 9.313395 9.585205 24 O 6.619618 8.042746 8.930906 10.250363 10.736631 25 C 7.253678 8.739301 9.570190 10.932007 11.499211 26 H 8.301410 9.778005 10.625962 11.981328 12.526449 27 H 7.037845 8.536247 9.429789 10.790180 11.308266 28 H 7.211968 8.695169 9.387103 10.763499 11.451745 29 H 5.025491 6.529779 7.277241 8.657524 9.308139 30 H 2.667686 4.155839 4.901534 6.273707 6.921849 31 H 2.244344 2.693382 3.775088 4.734530 4.839708 32 H 1.092946 2.126219 3.214878 4.404345 4.746800 33 H 1.088310 2.129230 2.584342 3.968974 4.757829 34 O 2.600550 3.287160 4.672257 5.625590 5.498472 35 H 3.355192 4.145277 5.508709 6.475139 6.334530 36 O 2.644525 3.217499 3.571936 4.683380 5.352403 37 H 2.845075 2.931691 3.119071 4.035398 4.650983 6 7 8 9 10 6 C 0.000000 7 C 1.384627 0.000000 8 H 2.150409 1.083409 0.000000 9 H 1.080318 2.151746 2.496504 0.000000 10 N 2.453740 3.717597 4.600808 2.662448 0.000000 11 O 3.561813 4.700886 5.667021 3.887919 1.233412 12 O 2.724201 4.107456 4.782019 2.413946 1.232942 13 H 3.403054 3.869831 4.953105 4.285970 2.660576 14 H 3.867664 3.391901 4.277441 4.947847 4.582550 15 C 4.423089 3.122212 2.945698 5.136322 6.509442 16 C 5.878240 4.550680 4.241623 6.554698 7.974303 17 C 6.701234 5.345650 5.102207 7.447719 8.730413 18 C 8.071452 6.708491 6.392351 8.785089 10.119696 19 C 8.679704 7.334465 6.915206 9.310143 10.789622 20 C 8.065667 6.779911 6.308440 8.616668 10.193935 21 C 6.709281 5.449789 5.013839 7.265123 8.829254 22 H 6.440628 5.294487 4.827141 6.899136 8.530235 23 H 8.788978 7.553309 7.032671 9.269290 10.912979 24 O 10.039146 8.692881 8.243001 10.650699 12.154459 25 C 10.847775 9.477478 9.060025 11.502386 12.939648 26 H 11.845822 10.477007 10.020151 12.470289 13.962384 27 H 10.604466 9.221079 8.754631 11.229046 12.753218 28 H 10.922894 9.570718 9.270701 11.657551 12.890990 29 H 8.766615 7.408351 7.138031 9.515448 10.755400 30 H 6.444703 5.119784 5.006600 7.257174 8.366259 31 H 4.074217 2.918243 2.686702 4.670567 6.161115 32 H 4.113409 2.810282 2.740143 4.874000 6.167919 33 H 4.553789 3.412663 3.753486 5.518177 6.179741 34 O 4.402401 3.113172 2.297325 4.771406 6.817461 35 H 5.212119 3.967118 3.108834 5.504664 7.628804 36 O 5.147382 4.161707 4.422625 6.008743 6.654836 37 H 4.548627 3.759381 4.167510 5.403214 5.876315 11 12 13 14 15 11 O 0.000000 12 O 2.166792 0.000000 13 H 2.411177 3.885688 0.000000 14 H 4.758828 5.651133 2.473151 0.000000 15 C 7.273364 7.062694 5.688330 3.844715 0.000000 16 C 8.709359 8.531825 7.001700 4.924291 1.471585 17 C 9.389734 9.372614 7.491888 5.190469 2.513764 18 C 10.772354 10.751312 8.837514 6.488355 3.796834 19 C 11.494497 11.345673 9.665112 7.408268 4.290583 20 C 10.952863 10.667822 9.296755 7.228777 3.768228 21 C 9.607374 9.291605 8.035894 6.094673 2.488114 22 H 9.348408 8.904004 7.976011 6.284448 2.686600 23 H 11.694030 11.327760 10.128129 8.148934 4.638069 24 O 12.852524 12.705042 10.995762 8.706563 5.653941 25 C 13.598174 13.540204 11.638350 9.255778 6.519786 26 H 14.635424 14.539042 12.692649 10.318873 7.502040 27 H 13.449801 13.319839 11.533580 9.165059 6.429394 28 H 13.461971 13.578370 11.388949 8.956036 6.608386 29 H 11.357209 11.433967 9.334157 6.919908 4.654451 30 H 8.964302 9.074035 6.984876 4.628933 2.746811 31 H 6.987976 6.607333 5.660069 4.187314 1.070470 32 H 6.915068 6.755244 5.302136 3.461328 2.118732 33 H 6.682238 7.008741 4.650659 2.326221 2.129559 34 O 7.805038 7.070990 6.662072 5.195126 2.063199 35 H 8.631026 7.832699 7.504086 5.982567 2.452168 36 O 7.139779 7.420332 5.291866 3.406908 2.080756 37 H 6.338741 6.642179 4.623209 3.106715 2.470560 16 17 18 19 20 16 C 0.000000 17 C 1.393785 0.000000 18 C 2.436019 1.395100 0.000000 19 C 2.819325 2.411713 1.393464 0.000000 20 C 2.431120 2.771171 2.410810 1.399668 0.000000 21 C 1.403432 2.391931 2.777074 2.411628 1.382905 22 H 2.152564 3.377247 3.861138 3.389522 2.133304 23 H 3.415351 3.854648 3.387258 2.144993 1.083516 24 O 4.183684 3.694275 2.443860 1.367032 2.347439 25 C 5.070144 4.230311 2.837542 2.397208 3.655073 26 H 6.038259 5.283690 3.898037 3.265950 4.355957 27 H 5.039787 4.087493 2.772284 2.668473 3.955517 28 H 5.204740 4.228562 2.879831 2.772462 4.088148 29 H 3.403835 2.141874 1.081047 2.159637 3.399867 30 H 2.151494 1.082685 2.131699 3.380886 3.853624 31 H 2.191012 3.453831 4.625713 4.875316 4.070455 32 H 2.900110 3.037628 4.363932 5.311299 5.235962 33 H 2.838708 2.901566 4.231322 5.215996 5.182202 34 O 2.628693 3.429628 4.501699 4.893685 4.364913 35 H 2.567577 3.444020 4.285648 4.422931 3.770046 36 O 2.584100 3.370590 4.435245 4.833227 4.313031 37 H 3.334147 4.227423 5.357059 5.733228 5.104383 21 22 23 24 25 21 C 0.000000 22 H 1.084113 0.000000 23 H 2.150721 2.468513 0.000000 24 O 3.624718 4.480032 2.540581 0.000000 25 C 4.805647 5.753382 3.960361 1.427290 0.000000 26 H 5.619239 6.487275 4.422715 2.017929 1.087540 27 H 4.955333 5.941207 4.396638 2.087403 1.092716 28 H 5.114622 6.104613 4.510904 2.088393 1.093192 29 H 3.857901 4.941986 4.291249 2.733962 2.548281 30 H 3.382827 4.285663 4.937020 4.568805 4.862923 31 H 2.690002 2.438180 4.757424 6.200473 7.212025 32 H 4.200632 4.623746 6.225060 6.623936 7.130247 33 H 4.170141 4.631034 6.187255 6.522716 7.040704 34 O 3.266737 3.345178 5.112902 6.155587 6.966314 35 H 2.799547 2.823797 4.400594 5.604982 6.507901 36 O 3.219534 3.308256 5.066036 6.086828 6.982088 37 H 3.915861 3.786836 5.788421 6.995774 7.926928 26 27 28 29 30 26 H 0.000000 27 H 1.780617 0.000000 28 H 1.779835 1.785552 0.000000 29 H 3.628983 2.324228 2.367450 0.000000 30 H 5.945748 4.593192 4.723318 2.433875 0.000000 31 H 8.134956 7.185532 7.368195 5.563993 3.803685 32 H 8.177542 6.754163 7.158986 4.855570 2.530603 33 H 8.110922 6.887566 6.838402 4.697980 2.345155 34 O 7.877798 6.620823 7.315859 5.298320 3.635942 35 H 7.345800 6.198715 6.972099 5.156205 3.902563 36 O 7.935847 7.171948 6.818585 5.226221 3.585458 37 H 8.873888 8.099221 7.782811 6.155236 4.364401 31 32 33 34 35 31 H 0.000000 32 H 2.908206 0.000000 33 H 2.965799 1.768275 0.000000 34 O 2.220072 2.321942 3.567938 0.000000 35 H 2.493651 3.143008 4.226651 0.964939 0.000000 36 O 2.237414 3.647977 2.473784 4.120397 4.406273 37 H 2.299719 3.920769 2.823384 4.352496 4.726176 36 37 36 O 0.000000 37 H 0.966219 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.221318 -0.430880 -0.780511 2 6 0 1.701839 -0.302107 -0.523483 3 6 0 2.493557 -1.438522 -0.325573 4 6 0 3.858500 -1.334775 -0.106302 5 6 0 4.439173 -0.070476 -0.083747 6 6 0 3.678793 1.081023 -0.279088 7 6 0 2.317388 0.957280 -0.499211 8 1 0 1.699448 1.833798 -0.652966 9 1 0 4.155542 2.050295 -0.261480 10 7 0 5.863922 0.049703 0.148034 11 8 0 6.521983 -0.979464 0.318553 12 8 0 6.364606 1.176254 0.166573 13 1 0 4.468025 -2.213061 0.047866 14 1 0 2.034402 -2.419109 -0.341366 15 6 0 -0.640808 0.281251 0.235817 16 6 0 -2.108965 0.182310 0.218784 17 6 0 -2.800164 -0.570411 -0.728998 18 6 0 -4.193412 -0.642006 -0.735036 19 6 0 -4.925432 0.055509 0.223799 20 6 0 -4.248224 0.813772 1.185826 21 6 0 -2.866433 0.869006 1.180196 22 1 0 -2.357365 1.456652 1.935723 23 1 0 -4.823596 1.350647 1.930621 24 8 0 -6.289388 0.048221 0.315166 25 6 0 -7.030434 -0.588591 -0.725256 26 1 0 -8.075971 -0.363685 -0.527740 27 1 0 -6.751454 -0.195314 -1.705833 28 1 0 -6.882766 -1.671659 -0.710164 29 1 0 -4.687830 -1.241873 -1.486283 30 1 0 -2.257113 -1.117952 -1.488933 31 1 0 -0.182191 0.868690 1.004252 32 1 0 -0.000170 -0.006653 -1.763113 33 1 0 -0.047423 -1.485392 -0.794664 34 8 0 -0.580939 2.042170 -0.837668 35 1 0 -1.324464 2.530061 -0.463181 36 8 0 -0.491119 -1.257603 1.628321 37 1 0 0.404153 -1.134285 1.970169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1810991 0.0975703 0.0953204 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1564.0797777674 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.14D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 9.09D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998669 0.051581 0.000143 -0.000507 Ang= 5.91 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 24009723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2514 607. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2319. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 534 215. Error on total polarization charges = 0.02526 SCF Done: E(RB3LYP) = -1012.37304406 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090263 0.000033922 0.000185487 2 6 0.000185688 0.000040357 -0.000061759 3 6 -0.000069804 0.000094143 0.000036541 4 6 0.000133687 0.000099266 -0.000149440 5 6 0.000003915 -0.000046882 -0.004449399 6 6 -0.000097766 0.000063058 -0.000147667 7 6 -0.000120537 -0.000093254 0.000187531 8 1 0.000001259 -0.000108218 -0.000108896 9 1 0.000020052 -0.000067013 -0.000006938 10 7 0.000351500 0.000101182 0.005988506 11 8 -0.001285007 -0.000407098 -0.000689238 12 8 0.000952936 0.000344045 -0.000589898 13 1 -0.000011949 -0.000011226 -0.000011051 14 1 0.000031316 -0.000012399 0.000007351 15 6 0.000719744 0.000016921 0.000388796 16 6 -0.000277321 -0.000022478 -0.000051273 17 6 0.000070631 -0.000118604 0.000101598 18 6 -0.000250151 0.000080198 0.000029465 19 6 0.001078933 -0.000102024 0.000052398 20 6 0.000154075 -0.000029422 -0.000007578 21 6 0.000124079 0.000164319 0.000062472 22 1 0.000002933 -0.000024513 0.000015252 23 1 0.000035521 -0.000014836 0.000014431 24 8 -0.001622180 0.000278787 -0.000151641 25 6 0.000674590 -0.000163279 -0.000019880 26 1 0.000231120 -0.000066117 0.000004416 27 1 -0.000169208 -0.000145908 -0.000175187 28 1 -0.000064383 0.000173924 0.000183300 29 1 -0.000011614 -0.000008890 0.000056142 30 1 0.000021846 -0.000005102 -0.000005683 31 1 -0.000025336 0.000101472 -0.000551678 32 1 0.000137303 0.000231453 0.000064848 33 1 -0.000160234 0.000113936 -0.000105091 34 8 -0.000479386 -0.000075062 -0.000132616 35 1 0.000065305 0.000023223 0.000075828 36 8 -0.000336058 -0.000995536 -0.000236887 37 1 0.000074764 0.000557656 0.000197437 ------------------------------------------------------------------- Cartesian Forces: Max 0.005988506 RMS 0.000779694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004710087 RMS 0.000388747 Search for a saddle point. Step number 35 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03642 -0.00038 0.00060 0.00186 0.00516 Eigenvalues --- 0.00630 0.00853 0.01297 0.01365 0.01454 Eigenvalues --- 0.01592 0.01713 0.01804 0.01896 0.01929 Eigenvalues --- 0.02095 0.02188 0.02262 0.02404 0.02480 Eigenvalues --- 0.02585 0.02603 0.02713 0.02725 0.02857 Eigenvalues --- 0.03145 0.03183 0.03323 0.03709 0.04054 Eigenvalues --- 0.04124 0.04487 0.04908 0.05991 0.07326 Eigenvalues --- 0.07845 0.08491 0.08796 0.08864 0.09045 Eigenvalues --- 0.10154 0.10776 0.10834 0.11088 0.11568 Eigenvalues --- 0.11808 0.11839 0.12105 0.12339 0.12710 Eigenvalues --- 0.13648 0.14737 0.15898 0.17692 0.18214 Eigenvalues --- 0.18569 0.18786 0.19031 0.19172 0.19571 Eigenvalues --- 0.19658 0.20183 0.22212 0.23572 0.23977 Eigenvalues --- 0.24660 0.27112 0.27465 0.29425 0.29707 Eigenvalues --- 0.31331 0.32227 0.32498 0.32782 0.33195 Eigenvalues --- 0.33201 0.33459 0.34002 0.34523 0.34635 Eigenvalues --- 0.34712 0.34923 0.34962 0.35303 0.35314 Eigenvalues --- 0.35630 0.38213 0.38674 0.38782 0.39263 Eigenvalues --- 0.41288 0.42081 0.42425 0.43405 0.44033 Eigenvalues --- 0.45163 0.48004 0.48260 0.48753 0.49474 Eigenvalues --- 0.49523 0.60617 0.91554 1.04478 2.06692 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D8 D12 1 -0.57858 0.51099 0.20565 -0.18508 -0.17937 D16 D49 D15 D11 D47 1 -0.17862 0.17622 0.17513 0.17438 -0.17212 RFO step: Lambda0=1.097204478D-06 Lambda=-1.25471351D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11254030 RMS(Int)= 0.03585755 Iteration 2 RMS(Cart)= 0.02678787 RMS(Int)= 0.01057957 Iteration 3 RMS(Cart)= 0.01068297 RMS(Int)= 0.00195372 Iteration 4 RMS(Cart)= 0.00047373 RMS(Int)= 0.00189462 Iteration 5 RMS(Cart)= 0.00000066 RMS(Int)= 0.00189462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85003 0.00001 0.00000 -0.00027 -0.00027 2.84976 R2 2.85550 0.00038 0.00000 -0.00165 -0.00165 2.85385 R3 2.06537 0.00003 0.00000 0.00240 0.00240 2.06777 R4 2.05661 -0.00007 0.00000 0.00139 0.00139 2.05800 R5 2.64388 0.00002 0.00000 -0.00075 -0.00075 2.64313 R6 2.64936 0.00012 0.00000 0.00134 0.00134 2.65069 R7 2.61978 -0.00003 0.00000 0.00101 0.00101 2.62080 R8 2.04634 0.00002 0.00000 0.00161 0.00161 2.04795 R9 2.62946 0.00017 0.00000 -0.00186 -0.00186 2.62760 R10 2.04115 -0.00002 0.00000 0.00011 0.00011 2.04125 R11 2.63363 0.00019 0.00000 -0.00051 -0.00051 2.63312 R12 2.73722 0.00471 0.00000 0.01296 0.01296 2.75018 R13 2.61657 -0.00002 0.00000 0.00024 0.00024 2.61681 R14 2.04151 -0.00000 0.00000 -0.00007 -0.00007 2.04143 R15 2.04735 0.00008 0.00000 0.00281 0.00281 2.05016 R16 2.33081 -0.00151 0.00000 -0.02464 -0.02464 2.30617 R17 2.32992 -0.00117 0.00000 0.00674 0.00674 2.33666 R18 2.78089 -0.00011 0.00000 -0.00283 -0.00283 2.77807 R19 2.02290 -0.00030 0.00000 -0.00685 -0.00545 2.01745 R20 3.89888 0.00039 0.00000 0.00990 0.00990 3.90878 R21 3.93206 0.00012 0.00000 0.02648 0.02610 3.95816 R22 2.63387 -0.00012 0.00000 0.00098 0.00098 2.63485 R23 2.65210 -0.00019 0.00000 -0.00106 -0.00107 2.65104 R24 2.63636 -0.00000 0.00000 -0.00145 -0.00145 2.63490 R25 2.04598 -0.00000 0.00000 -0.00018 -0.00018 2.04580 R26 2.63327 0.00003 0.00000 0.00113 0.00113 2.63440 R27 2.04288 -0.00004 0.00000 -0.00052 -0.00052 2.04236 R28 2.64499 0.00002 0.00000 -0.00001 -0.00000 2.64499 R29 2.58332 0.00013 0.00000 -0.00166 -0.00166 2.58166 R30 2.61331 0.00001 0.00000 0.00039 0.00039 2.61370 R31 2.04755 -0.00000 0.00000 -0.00010 -0.00010 2.04744 R32 2.04868 0.00003 0.00000 -0.00008 -0.00008 2.04860 R33 2.69719 -0.00005 0.00000 -0.00107 -0.00107 2.69612 R34 2.05515 -0.00001 0.00000 -0.00054 -0.00054 2.05461 R35 2.06493 -0.00001 0.00000 0.00083 0.00083 2.06576 R36 2.06583 0.00001 0.00000 -0.00033 -0.00033 2.06550 R37 4.22810 -0.00026 0.00000 -0.04847 -0.04878 4.17932 R38 1.82347 -0.00009 0.00000 -0.00029 -0.00029 1.82318 R39 1.82589 0.00008 0.00000 0.00056 0.00056 1.82645 A1 1.98801 0.00003 0.00000 0.00931 0.00927 1.99729 A2 1.89548 -0.00002 0.00000 -0.00135 -0.00140 1.89409 A3 1.90430 -0.00006 0.00000 0.00151 0.00148 1.90578 A4 1.88193 0.00004 0.00000 0.00379 0.00378 1.88571 A5 1.90128 0.00012 0.00000 0.00066 0.00063 1.90191 A6 1.89058 -0.00012 0.00000 -0.01527 -0.01527 1.87531 A7 2.10629 -0.00003 0.00000 -0.00351 -0.00351 2.10277 A8 2.10674 0.00001 0.00000 0.00172 0.00172 2.10846 A9 2.07002 0.00002 0.00000 0.00166 0.00164 2.07166 A10 2.11618 0.00004 0.00000 -0.00001 -0.00002 2.11616 A11 2.08693 -0.00000 0.00000 0.00180 0.00181 2.08874 A12 2.08007 -0.00004 0.00000 -0.00180 -0.00179 2.07828 A13 2.07309 -0.00000 0.00000 -0.00159 -0.00160 2.07149 A14 2.11452 -0.00000 0.00000 0.00040 0.00040 2.11492 A15 2.09557 0.00000 0.00000 0.00118 0.00118 2.09676 A16 2.11856 -0.00007 0.00000 0.00191 0.00189 2.12045 A17 2.08112 0.00008 0.00000 -0.00209 -0.00209 2.07903 A18 2.08350 -0.00001 0.00000 0.00019 0.00019 2.08370 A19 2.07704 0.00004 0.00000 0.00058 0.00056 2.07760 A20 2.09238 -0.00002 0.00000 -0.00062 -0.00062 2.09176 A21 2.11376 -0.00002 0.00000 0.00005 0.00006 2.11382 A22 2.11148 -0.00003 0.00000 -0.00261 -0.00263 2.10886 A23 2.06448 -0.00006 0.00000 -0.00560 -0.00561 2.05887 A24 2.10721 0.00009 0.00000 0.00824 0.00824 2.11545 A25 2.06881 0.00006 0.00000 0.00255 0.00255 2.07137 A26 2.06878 -0.00006 0.00000 -0.00643 -0.00643 2.06235 A27 2.14560 -0.00000 0.00000 0.00387 0.00387 2.14947 A28 2.12909 -0.00001 0.00000 -0.00808 -0.00817 2.12092 A29 2.09094 0.00014 0.00000 0.00278 0.00257 2.09351 A30 1.60653 0.00004 0.00000 0.01358 0.01359 1.62012 A31 1.63137 0.00038 0.00000 0.02425 0.02436 1.65573 A32 2.06307 -0.00012 0.00000 0.00519 0.00544 2.06851 A33 1.65119 -0.00004 0.00000 0.00667 0.00680 1.65800 A34 1.60060 -0.00017 0.00000 0.00361 0.00378 1.60437 A35 1.46329 -0.00008 0.00000 -0.01151 -0.01148 1.45181 A36 2.13998 -0.00008 0.00000 -0.00006 -0.00006 2.13991 A37 2.09167 0.00007 0.00000 -0.00001 -0.00001 2.09166 A38 2.05152 0.00001 0.00000 0.00009 0.00008 2.05160 A39 2.12459 0.00004 0.00000 0.00068 0.00067 2.12526 A40 2.09633 -0.00001 0.00000 0.00017 0.00017 2.09650 A41 2.06227 -0.00003 0.00000 -0.00087 -0.00087 2.06139 A42 2.08974 -0.00001 0.00000 -0.00064 -0.00064 2.08910 A43 2.08085 -0.00004 0.00000 -0.00064 -0.00065 2.08021 A44 2.11259 0.00004 0.00000 0.00129 0.00129 2.11388 A45 2.08283 -0.00009 0.00000 -0.00006 -0.00008 2.08275 A46 2.17422 0.00022 0.00000 0.00240 0.00236 2.17658 A47 2.02606 -0.00013 0.00000 -0.00216 -0.00220 2.02386 A48 2.09703 0.00004 0.00000 0.00040 0.00041 2.09744 A49 2.07597 -0.00001 0.00000 -0.00029 -0.00029 2.07568 A50 2.11018 -0.00003 0.00000 -0.00011 -0.00012 2.11006 A51 2.12062 0.00001 0.00000 -0.00047 -0.00047 2.12015 A52 2.08197 -0.00000 0.00000 0.00030 0.00029 2.08226 A53 2.08060 -0.00001 0.00000 0.00017 0.00017 2.08077 A54 2.06200 0.00028 0.00000 0.00144 0.00144 2.06344 A55 1.84885 -0.00003 0.00000 -0.00234 -0.00234 1.84651 A56 1.94014 -0.00001 0.00000 -0.00016 -0.00016 1.93998 A57 1.94104 0.00002 0.00000 0.00068 0.00068 1.94172 A58 1.91134 -0.00001 0.00000 -0.00052 -0.00052 1.91082 A59 1.90948 0.00002 0.00000 0.00149 0.00149 1.91097 A60 1.91185 0.00002 0.00000 0.00077 0.00077 1.91261 A61 1.77956 -0.00008 0.00000 -0.01274 -0.01274 1.76682 A62 1.78139 -0.00012 0.00000 -0.01426 -0.03283 1.74856 A63 1.41968 0.00007 0.00000 0.14637 0.16319 1.58287 A64 3.23789 0.00041 0.00000 0.03783 0.03795 3.27585 A65 2.95111 -0.00002 0.00000 -0.03432 -0.03433 2.91678 D1 2.11007 0.00019 0.00000 0.18872 0.18873 2.29880 D2 -1.04955 0.00018 0.00000 0.18029 0.18030 -0.86924 D3 -2.07581 0.00024 0.00000 0.19861 0.19860 -1.87720 D4 1.04776 0.00024 0.00000 0.19018 0.19018 1.23794 D5 -0.01838 0.00006 0.00000 0.18038 0.18037 0.16199 D6 3.10518 0.00005 0.00000 0.17195 0.17195 -3.00606 D7 -3.05398 0.00003 0.00000 -0.00138 -0.00137 -3.05535 D8 0.07371 0.00013 0.00000 -0.01143 -0.01147 0.06224 D9 1.54106 0.00005 0.00000 -0.01699 -0.01697 1.52409 D10 -1.41005 0.00007 0.00000 0.01733 0.01736 -1.39269 D11 1.12429 0.00001 0.00000 -0.00826 -0.00827 1.11602 D12 -2.03120 0.00011 0.00000 -0.01832 -0.01837 -2.04958 D13 -0.56385 0.00003 0.00000 -0.02388 -0.02388 -0.58773 D14 2.76822 0.00005 0.00000 0.01044 0.01046 2.77868 D15 -0.92386 0.00006 0.00000 0.00741 0.00742 -0.91644 D16 2.20383 0.00016 0.00000 -0.00264 -0.00268 2.20115 D17 -2.61200 0.00009 0.00000 -0.00820 -0.00818 -2.62018 D18 0.72007 0.00010 0.00000 0.02612 0.02615 0.74622 D19 3.12629 -0.00004 0.00000 0.00071 0.00074 3.12703 D20 -0.01747 -0.00002 0.00000 -0.00169 -0.00168 -0.01915 D21 0.00235 -0.00004 0.00000 0.00897 0.00898 0.01134 D22 -3.14141 -0.00001 0.00000 0.00657 0.00657 -3.13484 D23 -3.12847 0.00002 0.00000 -0.00513 -0.00512 -3.13359 D24 0.01775 0.00007 0.00000 -0.01359 -0.01355 0.00419 D25 -0.00454 0.00002 0.00000 -0.01344 -0.01345 -0.01799 D26 -3.14151 0.00007 0.00000 -0.02191 -0.02188 3.11980 D27 0.00112 0.00003 0.00000 0.00233 0.00233 0.00346 D28 3.13989 0.00002 0.00000 -0.00163 -0.00163 3.13825 D29 -3.13831 0.00001 0.00000 0.00472 0.00473 -3.13358 D30 0.00045 -0.00000 0.00000 0.00076 0.00076 0.00121 D31 -0.00256 -0.00000 0.00000 -0.00962 -0.00963 -0.01219 D32 3.13879 0.00001 0.00000 -0.00897 -0.00897 3.12982 D33 -3.14136 0.00001 0.00000 -0.00570 -0.00570 3.13613 D34 0.00000 0.00002 0.00000 -0.00505 -0.00504 -0.00504 D35 0.00044 -0.00002 0.00000 0.00527 0.00527 0.00570 D36 -3.13637 -0.00005 0.00000 0.00364 0.00365 -3.13271 D37 -3.14092 -0.00003 0.00000 0.00461 0.00461 -3.13631 D38 0.00546 -0.00006 0.00000 0.00298 0.00299 0.00846 D39 0.00065 0.00001 0.00000 -0.02272 -0.02272 -0.02208 D40 -3.14046 -0.00002 0.00000 -0.02326 -0.02326 3.11947 D41 -3.14118 0.00002 0.00000 -0.02208 -0.02208 3.11993 D42 0.00090 -0.00001 0.00000 -0.02261 -0.02261 -0.02171 D43 0.00318 0.00001 0.00000 0.00648 0.00648 0.00966 D44 3.14003 -0.00004 0.00000 0.01511 0.01515 -3.12800 D45 3.13992 0.00004 0.00000 0.00813 0.00812 -3.13515 D46 -0.00642 -0.00001 0.00000 0.01676 0.01679 0.01037 D47 0.00060 0.00009 0.00000 -0.02656 -0.02655 -0.02595 D48 -3.13527 0.00004 0.00000 -0.02861 -0.02860 3.11932 D49 -3.12731 -0.00001 0.00000 -0.01664 -0.01656 3.13932 D50 0.02001 -0.00006 0.00000 -0.01870 -0.01862 0.00140 D51 1.66411 0.00011 0.00000 -0.00732 -0.00735 1.65675 D52 -1.47176 0.00005 0.00000 -0.00938 -0.00941 -1.48117 D53 -1.66034 -0.00025 0.00000 -0.05680 -0.05686 -1.71720 D54 1.48698 -0.00030 0.00000 -0.05885 -0.05892 1.42806 D55 2.83319 -0.00003 0.00000 -0.09724 -0.09711 2.73609 D56 0.69827 -0.00001 0.00000 -0.09132 -0.09128 0.60699 D57 -1.35980 0.00011 0.00000 -0.09562 -0.09579 -1.45559 D58 1.31900 -0.00031 0.00000 -0.49304 -0.49283 0.82618 D59 -2.83153 -0.00031 0.00000 -0.49905 -0.49863 2.95303 D60 -3.13171 -0.00000 0.00000 0.00602 0.00603 -3.12568 D61 0.00715 -0.00003 0.00000 -0.00038 -0.00038 0.00677 D62 0.00428 0.00005 0.00000 0.00804 0.00804 0.01232 D63 -3.14005 0.00002 0.00000 0.00163 0.00163 -3.13842 D64 3.12715 0.00003 0.00000 -0.00018 -0.00018 3.12697 D65 -0.01402 0.00002 0.00000 -0.00444 -0.00444 -0.01846 D66 -0.00900 -0.00002 0.00000 -0.00214 -0.00213 -0.01113 D67 3.13301 -0.00004 0.00000 -0.00639 -0.00639 3.12662 D68 0.00319 -0.00005 0.00000 -0.00785 -0.00786 -0.00466 D69 -3.13670 -0.00004 0.00000 -0.01121 -0.01121 3.13527 D70 -3.13571 -0.00002 0.00000 -0.00157 -0.00157 -3.13729 D71 0.00758 -0.00001 0.00000 -0.00493 -0.00493 0.00265 D72 -0.00614 0.00001 0.00000 0.00158 0.00158 -0.00456 D73 -3.13346 -0.00003 0.00000 -0.01410 -0.01412 3.13561 D74 3.13372 0.00001 0.00000 0.00500 0.00501 3.13872 D75 0.00640 -0.00004 0.00000 -0.01068 -0.01070 -0.00429 D76 0.00154 0.00002 0.00000 0.00416 0.00416 0.00571 D77 -3.13769 0.00001 0.00000 0.00366 0.00367 -3.13402 D78 3.13005 0.00007 0.00000 0.01857 0.01856 -3.13458 D79 -0.00918 0.00006 0.00000 0.01807 0.01806 0.00887 D80 -0.13085 0.00042 0.00000 0.14318 0.14318 0.01234 D81 3.02461 0.00038 0.00000 0.12795 0.12795 -3.13063 D82 0.00621 -0.00002 0.00000 -0.00389 -0.00390 0.00231 D83 -3.13581 0.00000 0.00000 0.00036 0.00036 -3.13545 D84 -3.13780 -0.00001 0.00000 -0.00338 -0.00339 -3.14119 D85 0.00338 0.00001 0.00000 0.00087 0.00087 0.00424 D86 -3.01192 -0.00049 0.00000 -0.16371 -0.16371 3.10756 D87 -0.93709 -0.00053 0.00000 -0.16582 -0.16582 -1.10291 D88 1.19819 -0.00051 0.00000 -0.16447 -0.16447 1.03372 D89 -2.38321 0.00042 0.00000 0.46496 0.45708 -1.92613 Item Value Threshold Converged? Maximum Force 0.004710 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.452740 0.001800 NO RMS Displacement 0.116895 0.001200 NO Predicted change in Energy=-1.365864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085309 -0.003263 -0.026919 2 6 0 0.093209 -0.009850 1.481077 3 6 0 1.183059 0.509808 2.187120 4 6 0 1.199616 0.527387 3.573775 5 6 0 0.106507 0.011335 4.260943 6 6 0 -0.999208 -0.504185 3.587770 7 6 0 -1.002046 -0.506581 2.203021 8 1 0 -1.849600 -0.887862 1.643308 9 1 0 -1.837718 -0.891011 4.148370 10 7 0 0.120369 0.011536 5.716209 11 8 0 1.104893 0.445040 6.292484 12 8 0 -0.870835 -0.429635 6.309365 13 1 0 2.043220 0.926199 4.117908 14 1 0 2.034981 0.903547 1.645207 15 6 0 -0.297195 -1.322107 -0.655421 16 6 0 -0.251594 -1.521635 -2.111193 17 6 0 0.114011 -0.509087 -2.997284 18 6 0 0.133286 -0.712234 -4.376603 19 6 0 -0.214897 -1.958143 -4.896112 20 6 0 -0.574060 -2.989835 -4.021080 21 6 0 -0.588833 -2.769776 -2.655666 22 1 0 -0.863879 -3.581447 -1.991777 23 1 0 -0.836611 -3.957557 -4.431531 24 8 0 -0.237764 -2.267367 -6.226614 25 6 0 0.133098 -1.255087 -7.161119 26 1 0 0.078192 -1.722579 -8.141200 27 1 0 -0.558200 -0.409204 -7.121428 28 1 0 1.152416 -0.903972 -6.981135 29 1 0 0.417811 0.103800 -5.025599 30 1 0 0.385114 0.469522 -2.622008 31 1 0 -0.588429 -2.142464 -0.037407 32 1 0 -0.627484 0.753862 -0.367507 33 1 0 1.069990 0.289042 -0.388838 34 8 0 -2.317160 -0.880744 -0.597276 35 1 0 -2.655251 -1.455555 -1.294486 36 8 0 1.591674 -2.192262 -0.405988 37 1 0 1.764778 -1.963340 0.516933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508031 0.000000 3 C 2.523938 1.398683 0.000000 4 C 3.806346 2.427375 1.386866 0.000000 5 C 4.287939 2.779979 2.389181 1.390467 0.000000 6 C 3.806977 2.424026 2.784294 2.428820 1.393387 7 C 2.531463 1.402687 2.409977 2.792020 2.394195 8 H 2.704818 2.138161 3.383228 3.876513 3.389236 9 H 4.681791 3.408722 3.864440 3.401090 2.146371 10 N 5.743254 4.235274 3.719148 2.453752 1.455332 11 O 6.416805 4.937618 4.106620 2.721605 2.304785 12 O 6.422188 4.941455 4.700420 3.561757 2.312074 13 H 4.677276 3.410514 2.154345 1.080184 2.146693 14 H 2.723882 2.152140 1.083729 2.135112 3.370034 15 C 1.510190 2.537530 3.691491 4.852544 5.109959 16 C 2.600606 3.912644 4.965932 6.214770 6.563714 17 C 3.013263 4.506150 5.390645 6.740300 7.276864 18 C 4.407345 5.899776 6.758540 8.116787 8.667841 19 C 5.255542 6.675276 7.630022 8.939670 9.371968 20 C 5.030676 6.292797 7.340076 8.555619 8.835276 21 C 3.875354 5.019463 6.111288 7.271573 7.487159 22 H 4.191064 5.072774 6.196087 7.219134 7.276416 23 H 5.990574 7.169929 8.236683 9.399248 9.602118 24 O 6.608083 8.038309 8.973424 10.291955 10.737777 25 C 7.243353 8.731538 9.571146 10.934012 11.492085 26 H 8.294435 9.773529 10.624428 11.981677 12.522796 27 H 7.135192 8.636371 9.514496 10.879086 11.409516 28 H 7.093033 8.574987 9.276670 10.651626 11.327667 29 H 5.010871 6.515759 7.264555 8.645223 9.292218 30 H 2.654788 4.141294 4.875044 6.249360 6.903809 31 H 2.242814 2.705267 3.888604 4.833824 4.857736 32 H 1.094218 2.126009 3.140660 4.350091 4.744748 33 H 1.089048 2.130731 2.587872 3.971890 4.756667 34 O 2.620523 3.299681 4.683806 5.634556 5.502023 35 H 3.350604 4.165075 5.542279 6.518591 6.375097 36 O 2.684129 3.251051 3.767275 4.836189 5.370457 37 H 2.637858 2.745877 3.040457 3.983392 4.546077 6 7 8 9 10 6 C 0.000000 7 C 1.384754 0.000000 8 H 2.156689 1.084897 0.000000 9 H 1.080281 2.151863 2.505093 0.000000 10 N 2.459608 3.724345 4.612832 2.665861 0.000000 11 O 3.555804 4.697710 5.667495 3.878300 1.220371 12 O 2.725641 4.109160 4.789577 2.411976 1.236508 13 H 3.403441 3.872118 4.956663 4.285424 2.662429 14 H 3.868017 3.394577 4.277747 4.948137 4.586336 15 C 4.377955 3.054929 2.807612 5.063148 6.523085 16 C 5.837149 4.495104 4.129354 6.488113 7.984810 17 C 6.678489 5.318719 5.053150 7.417243 8.729035 18 C 8.047177 6.680024 6.340505 8.751685 10.118738 19 C 8.643228 7.288644 6.825083 9.250674 10.798768 20 C 8.015848 6.714847 6.174997 8.528882 10.212995 21 C 6.654457 5.375838 4.859249 7.168290 8.850251 22 H 6.373319 5.202905 4.630430 6.774084 8.561035 23 H 8.732778 7.480233 6.881340 9.166277 10.938288 24 O 10.000537 8.645417 8.150872 10.587469 12.163580 25 C 10.834417 9.462343 9.032379 11.485696 12.939477 26 H 11.841200 10.471317 10.007483 12.465784 13.965555 27 H 10.718696 9.335515 8.872284 11.352430 12.862442 28 H 10.793103 9.441841 9.131997 11.524190 12.772072 29 H 8.750298 7.391990 7.113288 9.499409 10.746322 30 H 6.436288 5.114480 5.002935 7.254658 8.354981 31 H 3.999326 2.804766 2.447321 4.543962 6.184352 32 H 4.167143 2.887322 2.869181 4.956150 6.174296 33 H 4.552384 3.412343 3.746828 5.516661 6.184690 34 O 4.403795 3.116278 2.288860 4.769815 6.826259 35 H 5.242519 3.983239 3.098706 5.532789 7.681554 36 O 5.050978 4.046707 4.212296 5.847749 6.671039 37 H 4.381643 3.552514 3.935620 5.226395 5.799715 11 12 13 14 15 11 O 0.000000 12 O 2.160750 0.000000 13 H 2.416765 3.890050 0.000000 14 H 4.761562 5.654689 2.472818 0.000000 15 C 7.304934 7.045128 5.772097 3.960489 0.000000 16 C 8.736685 8.513620 7.075292 5.021999 1.470089 17 C 9.391060 9.358951 7.510516 5.219041 2.512850 18 C 10.775561 10.736761 8.859403 6.518389 3.795319 19 C 11.519627 11.328252 9.729906 7.485992 4.288912 20 C 10.999403 10.647103 9.403649 7.353389 3.766382 21 C 9.657802 9.269712 8.152867 6.234999 2.486317 22 H 9.419004 8.879354 8.130088 6.461131 2.685440 23 H 11.754012 11.305497 10.258528 8.294765 4.636331 24 O 12.879740 12.685772 11.063945 8.785535 5.651126 25 C 13.595376 13.533041 11.645730 9.264353 6.520256 26 H 14.631607 14.539298 12.695003 10.319851 7.505876 27 H 13.543584 13.434447 11.613500 9.235898 6.535347 28 H 13.342079 13.451986 11.284140 8.857755 6.503143 29 H 11.344053 11.420446 9.323198 6.910462 4.652193 30 H 8.943537 9.063958 6.955886 4.595603 2.746442 31 H 7.044859 6.579898 5.797320 4.357942 1.067588 32 H 6.888540 6.785315 5.223151 3.340979 2.121705 33 H 6.683234 7.010651 4.654450 2.333702 2.129804 34 O 7.806213 7.070860 6.671651 5.210908 2.068440 35 H 8.678310 7.877513 7.552641 6.017095 2.446761 36 O 7.215390 7.366599 5.513106 3.740048 2.094567 37 H 6.292276 6.546066 4.625363 3.092742 2.457098 16 17 18 19 20 16 C 0.000000 17 C 1.394302 0.000000 18 C 2.436256 1.394331 0.000000 19 C 2.819159 2.411118 1.394062 0.000000 20 C 2.430487 2.770508 2.411265 1.399666 0.000000 21 C 1.402867 2.391946 2.777869 2.412089 1.383113 22 H 2.152203 3.377382 3.861880 3.389905 2.133559 23 H 3.414664 3.853919 3.387600 2.144765 1.083461 24 O 4.182463 3.693760 2.445129 1.366154 2.345087 25 C 5.071566 4.230177 2.836938 2.397008 3.656401 26 H 6.042361 5.285236 3.898208 3.266801 4.359674 27 H 5.141397 4.179762 2.846761 2.732966 4.033865 28 H 5.105790 4.135854 2.803387 2.707055 4.011667 29 H 3.403514 2.140558 1.080770 2.160717 3.400507 30 H 2.151984 1.082591 2.130391 3.380106 3.852865 31 H 2.190771 3.452856 4.625478 4.876526 4.072824 32 H 2.891300 3.010080 4.336019 5.294663 5.231321 33 H 2.826949 2.890484 4.216899 5.197720 5.162085 34 O 2.639934 3.436388 4.507371 4.905128 4.382819 35 H 2.539477 3.385873 4.222311 4.379455 3.757618 36 O 2.599058 3.425111 4.481424 4.845587 4.288988 37 H 3.341842 4.146035 5.307893 5.763696 5.207439 21 22 23 24 25 21 C 0.000000 22 H 1.084070 0.000000 23 H 2.150794 2.468725 0.000000 24 O 3.623166 4.478021 2.537259 0.000000 25 C 4.807762 5.755694 3.961607 1.426727 0.000000 26 H 5.624289 6.492942 4.426470 2.015506 1.087255 27 H 5.051364 6.039031 4.461375 2.087137 1.093154 28 H 5.022237 6.010659 4.447594 2.088241 1.093017 29 H 3.858414 4.942454 4.291983 2.737636 2.547171 30 H 3.382714 4.285735 4.936194 4.568557 4.862233 31 H 2.692359 2.442561 4.760723 6.200391 7.214937 32 H 4.201569 4.635627 6.225551 6.603699 7.125133 33 H 4.152899 4.614103 6.165395 6.505772 7.008987 34 O 3.285197 3.369043 5.134229 6.159225 7.016262 35 H 2.801797 2.866120 4.405510 5.552402 6.498650 36 O 3.185778 3.236401 5.021735 6.101816 6.974061 37 H 4.031775 3.977654 5.935606 7.041167 7.881401 26 27 28 29 30 26 H 0.000000 27 H 1.780416 0.000000 28 H 1.780400 1.786248 0.000000 29 H 3.627392 2.368179 2.319347 0.000000 30 H 5.946510 4.680468 4.634352 2.431475 0.000000 31 H 8.141999 7.293042 7.264968 5.562399 3.801371 32 H 8.189081 6.853684 7.046739 4.817992 2.487766 33 H 8.070279 6.961776 6.699885 4.686065 2.342793 34 O 7.959723 6.773541 7.265821 5.297116 3.636626 35 H 7.377026 6.280584 6.865897 5.079026 3.835630 36 O 7.895868 7.273128 6.714551 5.290620 3.667646 37 H 8.824161 8.133642 7.597255 6.066882 4.204194 31 32 33 34 35 31 H 0.000000 32 H 2.915338 0.000000 33 H 2.964132 1.760094 0.000000 34 O 2.212217 2.362147 3.589517 0.000000 35 H 2.514726 3.138893 4.212035 0.964787 0.000000 36 O 2.211601 3.688603 2.535611 4.127427 4.400970 37 H 2.424245 3.726706 2.525149 4.367574 4.803722 36 37 36 O 0.000000 37 H 0.966517 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.217514 -0.549158 -0.673091 2 6 0 1.700062 -0.383755 -0.452070 3 6 0 2.519452 -1.502625 -0.270292 4 6 0 3.887172 -1.369865 -0.082907 5 6 0 4.438880 -0.093567 -0.073985 6 6 0 3.652080 1.040874 -0.262445 7 6 0 2.289337 0.889144 -0.455972 8 1 0 1.645693 1.747224 -0.618524 9 1 0 4.109825 2.019374 -0.258691 10 7 0 5.870937 0.057494 0.136692 11 8 0 6.544244 -0.943086 0.323249 12 8 0 6.346488 1.198737 0.117503 13 1 0 4.518473 -2.234569 0.060424 14 1 0 2.081719 -2.494017 -0.270855 15 6 0 -0.645794 0.340464 0.189433 16 6 0 -2.111849 0.232090 0.179478 17 6 0 -2.793248 -0.667250 -0.639645 18 6 0 -4.185527 -0.742348 -0.648577 19 6 0 -4.927667 0.094910 0.183071 20 6 0 -4.260344 0.996476 1.020283 21 6 0 -2.878613 1.058054 1.014878 22 1 0 -2.377510 1.758033 1.673767 23 1 0 -4.843366 1.639125 1.669109 24 8 0 -6.291973 0.112443 0.251908 25 6 0 -7.020888 -0.796790 -0.571214 26 1 0 -8.069458 -0.636826 -0.332393 27 1 0 -6.852894 -0.590572 -1.631515 28 1 0 -6.750968 -1.833077 -0.352266 29 1 0 -4.670921 -1.451003 -1.304523 30 1 0 -2.242644 -1.326480 -1.298625 31 1 0 -0.191846 1.053551 0.841492 32 1 0 -0.004950 -0.324692 -1.720677 33 1 0 -0.057114 -1.588077 -0.496313 34 8 0 -0.571280 1.900617 -1.166595 35 1 0 -1.369107 2.390463 -0.933492 36 8 0 -0.497599 -0.867142 1.894407 37 1 0 0.456060 -1.023410 1.910797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1746028 0.0974883 0.0952748 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.5412180341 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.05D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.14D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.997852 0.065503 0.000062 -0.000724 Ang= 7.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23637747. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2330. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2037 989. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 2153. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2026 1007. Error on total polarization charges = 0.02558 SCF Done: E(RB3LYP) = -1012.37306232 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092114 -0.000367844 -0.000404702 2 6 -0.000822830 0.000338518 0.000312541 3 6 0.000611033 0.000075399 0.000094471 4 6 0.000058077 -0.000366552 -0.000165696 5 6 -0.000217365 0.000064525 -0.002566073 6 6 -0.000567537 -0.000076308 -0.000268757 7 6 0.000697667 -0.000078731 -0.000853649 8 1 0.000235828 -0.000002659 0.001152939 9 1 -0.000014610 0.000012257 0.000018703 10 7 -0.012353320 -0.005180888 -0.001292130 11 8 0.009486707 0.004196637 0.005439160 12 8 0.002744860 0.001131078 -0.001594653 13 1 0.000051207 -0.000063409 -0.000051268 14 1 -0.000205215 -0.000136109 0.000054077 15 6 -0.001111892 0.000939452 -0.000624537 16 6 0.000105270 -0.000094058 0.000056976 17 6 -0.000680508 0.000170595 0.000059572 18 6 0.000039906 -0.000198074 -0.000034379 19 6 -0.000392166 -0.000231410 0.000230908 20 6 0.000063831 0.000131870 0.000023211 21 6 0.000034209 -0.000349300 -0.000004925 22 1 -0.000138303 0.000104682 -0.000032931 23 1 -0.000044654 -0.000005921 -0.000015973 24 8 0.000482770 -0.000075906 0.000020521 25 6 -0.000077300 0.000057624 -0.000051339 26 1 -0.000013055 0.000125647 -0.000189494 27 1 0.000116765 0.000058184 0.000086891 28 1 -0.000044650 -0.000134933 -0.000106906 29 1 0.000002438 0.000057890 -0.000092390 30 1 0.000024267 0.000018318 -0.000057574 31 1 0.000009156 -0.000795561 -0.000068350 32 1 -0.000177590 -0.000679606 0.000222499 33 1 0.000348934 0.000138975 0.000045276 34 8 0.000684551 0.000693924 -0.000236488 35 1 0.000007201 0.000043059 0.000189965 36 8 -0.000047380 0.001674598 0.000963420 37 1 0.001011585 -0.001195961 -0.000258912 ------------------------------------------------------------------- Cartesian Forces: Max 0.012353320 RMS 0.001784922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011711603 RMS 0.000942574 Search for a saddle point. Step number 36 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 32 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03649 -0.00099 0.00155 0.00334 0.00516 Eigenvalues --- 0.00635 0.00827 0.01297 0.01382 0.01469 Eigenvalues --- 0.01586 0.01713 0.01800 0.01896 0.01922 Eigenvalues --- 0.02092 0.02188 0.02260 0.02404 0.02476 Eigenvalues --- 0.02585 0.02597 0.02713 0.02720 0.02855 Eigenvalues --- 0.03145 0.03173 0.03301 0.03708 0.04027 Eigenvalues --- 0.04116 0.04490 0.04902 0.05984 0.07329 Eigenvalues --- 0.07857 0.08469 0.08793 0.08840 0.09045 Eigenvalues --- 0.10158 0.10776 0.10833 0.11088 0.11568 Eigenvalues --- 0.11809 0.11840 0.12105 0.12335 0.12710 Eigenvalues --- 0.13648 0.14737 0.15898 0.17692 0.18214 Eigenvalues --- 0.18569 0.18785 0.19031 0.19169 0.19569 Eigenvalues --- 0.19657 0.20184 0.22213 0.23573 0.23979 Eigenvalues --- 0.24736 0.27117 0.27460 0.29430 0.29711 Eigenvalues --- 0.31373 0.32490 0.32664 0.33188 0.33196 Eigenvalues --- 0.33283 0.33566 0.34002 0.34523 0.34649 Eigenvalues --- 0.34712 0.34923 0.34963 0.35304 0.35314 Eigenvalues --- 0.35632 0.38226 0.38698 0.38808 0.39263 Eigenvalues --- 0.41288 0.42264 0.42450 0.43405 0.44033 Eigenvalues --- 0.45159 0.48004 0.48483 0.48790 0.49475 Eigenvalues --- 0.49526 0.61054 0.91567 1.04488 2.06748 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D8 D12 1 -0.57770 0.50873 0.20496 -0.18356 -0.17739 D16 D49 D15 D11 D47 1 -0.17737 0.17697 0.17586 0.17584 -0.17130 RFO step: Lambda0=1.549572652D-05 Lambda=-1.01346777D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05860058 RMS(Int)= 0.02685766 Iteration 2 RMS(Cart)= 0.02602977 RMS(Int)= 0.00313061 Iteration 3 RMS(Cart)= 0.00330649 RMS(Int)= 0.00012708 Iteration 4 RMS(Cart)= 0.00003714 RMS(Int)= 0.00012137 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84976 0.00027 0.00000 0.00287 0.00287 2.85263 R2 2.85385 -0.00080 0.00000 -0.00130 -0.00130 2.85254 R3 2.06777 -0.00042 0.00000 -0.00202 -0.00202 2.06575 R4 2.05800 0.00034 0.00000 -0.00015 -0.00015 2.05785 R5 2.64313 0.00014 0.00000 0.00233 0.00232 2.64545 R6 2.65069 -0.00017 0.00000 0.00036 0.00036 2.65105 R7 2.62080 -0.00011 0.00000 -0.00162 -0.00162 2.61918 R8 2.04795 -0.00024 0.00000 -0.00086 -0.00086 2.04710 R9 2.62760 0.00016 0.00000 0.00188 0.00189 2.62950 R10 2.04125 -0.00001 0.00000 -0.00023 -0.00023 2.04103 R11 2.63312 -0.00015 0.00000 0.00091 0.00091 2.63403 R12 2.75018 0.00255 0.00000 -0.00431 -0.00431 2.74587 R13 2.61681 -0.00038 0.00000 -0.00087 -0.00088 2.61593 R14 2.04143 0.00002 0.00000 0.00015 0.00015 2.04158 R15 2.05016 -0.00078 0.00000 -0.00242 -0.00242 2.04773 R16 2.30617 0.01171 0.00000 0.03290 0.03290 2.33906 R17 2.33666 -0.00337 0.00000 -0.00361 -0.00361 2.33305 R18 2.77807 0.00014 0.00000 -0.00034 -0.00034 2.77772 R19 2.01745 0.00050 0.00000 0.00718 0.00728 2.02473 R20 3.90878 -0.00052 0.00000 -0.02383 -0.02383 3.88496 R21 3.95816 0.00031 0.00000 0.02199 0.02193 3.98008 R22 2.63485 -0.00004 0.00000 -0.00123 -0.00123 2.63362 R23 2.65104 0.00030 0.00000 0.00146 0.00146 2.65250 R24 2.63490 0.00017 0.00000 0.00084 0.00084 2.63574 R25 2.04580 0.00000 0.00000 0.00033 0.00033 2.04613 R26 2.63440 0.00001 0.00000 -0.00010 -0.00010 2.63430 R27 2.04236 0.00010 0.00000 0.00026 0.00026 2.04262 R28 2.64499 -0.00014 0.00000 -0.00021 -0.00021 2.64478 R29 2.58166 0.00022 0.00000 0.00173 0.00173 2.58339 R30 2.61370 -0.00001 0.00000 -0.00014 -0.00014 2.61356 R31 2.04744 0.00002 0.00000 0.00008 0.00008 2.04753 R32 2.04860 -0.00006 0.00000 -0.00024 -0.00024 2.04835 R33 2.69612 0.00023 0.00000 0.00079 0.00079 2.69691 R34 2.05461 0.00012 0.00000 0.00050 0.00050 2.05512 R35 2.06576 -0.00003 0.00000 -0.00047 -0.00047 2.06529 R36 2.06550 -0.00010 0.00000 -0.00003 -0.00003 2.06547 R37 4.17932 0.00046 0.00000 -0.01895 -0.01893 4.16039 R38 1.82318 -0.00016 0.00000 -0.00302 -0.00302 1.82017 R39 1.82645 -0.00035 0.00000 0.00062 0.00062 1.82708 A1 1.99729 0.00022 0.00000 0.00162 0.00162 1.99890 A2 1.89409 -0.00009 0.00000 -0.00371 -0.00371 1.89038 A3 1.90578 -0.00007 0.00000 -0.00277 -0.00277 1.90301 A4 1.88571 -0.00035 0.00000 -0.00309 -0.00309 1.88261 A5 1.90191 0.00008 0.00000 0.00221 0.00221 1.90412 A6 1.87531 0.00021 0.00000 0.00610 0.00610 1.88141 A7 2.10277 -0.00008 0.00000 -0.00215 -0.00211 2.10066 A8 2.10846 0.00022 0.00000 0.00284 0.00288 2.11134 A9 2.07166 -0.00014 0.00000 -0.00074 -0.00081 2.07084 A10 2.11616 -0.00016 0.00000 0.00047 0.00041 2.11657 A11 2.08874 -0.00000 0.00000 -0.00233 -0.00231 2.08643 A12 2.07828 0.00016 0.00000 0.00187 0.00190 2.08018 A13 2.07149 0.00011 0.00000 0.00031 0.00026 2.07175 A14 2.11492 -0.00011 0.00000 0.00047 0.00048 2.11540 A15 2.09676 -0.00000 0.00000 -0.00073 -0.00072 2.09603 A16 2.12045 -0.00002 0.00000 -0.00071 -0.00075 2.11970 A17 2.07903 -0.00004 0.00000 0.00241 0.00243 2.08147 A18 2.08370 0.00006 0.00000 -0.00170 -0.00168 2.08202 A19 2.07760 -0.00017 0.00000 0.00047 0.00041 2.07801 A20 2.09176 0.00007 0.00000 -0.00031 -0.00028 2.09148 A21 2.11382 0.00009 0.00000 -0.00015 -0.00012 2.11370 A22 2.10886 0.00038 0.00000 0.00068 0.00060 2.10946 A23 2.05887 0.00071 0.00000 0.01098 0.01101 2.06988 A24 2.11545 -0.00109 0.00000 -0.01167 -0.01164 2.10381 A25 2.07137 -0.00018 0.00000 -0.00529 -0.00529 2.06608 A26 2.06235 0.00012 0.00000 0.00483 0.00482 2.06718 A27 2.14947 0.00006 0.00000 0.00046 0.00046 2.14993 A28 2.12092 0.00075 0.00000 0.01338 0.01324 2.13416 A29 2.09351 -0.00000 0.00000 0.02004 0.01959 2.11310 A30 1.62012 -0.00067 0.00000 0.01208 0.01184 1.63196 A31 1.65573 -0.00031 0.00000 -0.01025 -0.01005 1.64568 A32 2.06851 -0.00075 0.00000 -0.03408 -0.03392 2.03459 A33 1.65800 0.00011 0.00000 0.00755 0.00751 1.66550 A34 1.60437 0.00014 0.00000 0.00176 0.00169 1.60606 A35 1.45181 0.00059 0.00000 0.00680 0.00684 1.45864 A36 2.13991 0.00061 0.00000 0.00336 0.00335 2.14327 A37 2.09166 -0.00053 0.00000 -0.00373 -0.00373 2.08793 A38 2.05160 -0.00008 0.00000 0.00036 0.00034 2.05194 A39 2.12526 -0.00011 0.00000 -0.00080 -0.00083 2.12443 A40 2.09650 0.00012 0.00000 0.00060 0.00059 2.09709 A41 2.06139 -0.00001 0.00000 0.00028 0.00027 2.06166 A42 2.08910 0.00015 0.00000 0.00091 0.00090 2.09000 A43 2.08021 -0.00003 0.00000 -0.00017 -0.00017 2.08003 A44 2.11388 -0.00012 0.00000 -0.00073 -0.00073 2.11315 A45 2.08275 -0.00003 0.00000 -0.00027 -0.00028 2.08247 A46 2.17658 -0.00025 0.00000 -0.00103 -0.00104 2.17554 A47 2.02386 0.00028 0.00000 0.00131 0.00131 2.02517 A48 2.09744 -0.00002 0.00000 -0.00012 -0.00012 2.09732 A49 2.07568 0.00000 0.00000 0.00030 0.00030 2.07598 A50 2.11006 0.00001 0.00000 -0.00018 -0.00018 2.10988 A51 2.12015 0.00009 0.00000 0.00006 0.00005 2.12020 A52 2.08226 -0.00007 0.00000 -0.00061 -0.00061 2.08165 A53 2.08077 -0.00003 0.00000 0.00054 0.00055 2.08131 A54 2.06344 0.00001 0.00000 0.00006 0.00006 2.06350 A55 1.84651 0.00029 0.00000 0.00180 0.00180 1.84831 A56 1.93998 0.00001 0.00000 -0.00066 -0.00066 1.93932 A57 1.94172 -0.00008 0.00000 0.00002 0.00002 1.94174 A58 1.91082 -0.00005 0.00000 -0.00026 -0.00026 1.91056 A59 1.91097 -0.00013 0.00000 -0.00079 -0.00079 1.91018 A60 1.91261 -0.00004 0.00000 -0.00007 -0.00007 1.91254 A61 1.76682 0.00007 0.00000 -0.01441 -0.01441 1.75241 A62 1.74856 0.00135 0.00000 0.05223 0.05156 1.80012 A63 1.58287 0.00116 0.00000 -0.01413 -0.01320 1.56968 A64 3.27585 -0.00099 0.00000 0.00183 0.00180 3.27764 A65 2.91678 0.00012 0.00000 -0.01582 -0.01583 2.90095 D1 2.29880 0.00006 0.00000 0.00772 0.00772 2.30652 D2 -0.86924 0.00009 0.00000 0.00552 0.00552 -0.86373 D3 -1.87720 -0.00031 0.00000 0.00213 0.00214 -1.87507 D4 1.23794 -0.00028 0.00000 -0.00007 -0.00007 1.23786 D5 0.16199 -0.00015 0.00000 0.00581 0.00582 0.16781 D6 -3.00606 -0.00012 0.00000 0.00361 0.00361 -3.00245 D7 -3.05535 -0.00021 0.00000 -0.03548 -0.03531 -3.09066 D8 0.06224 -0.00030 0.00000 -0.06823 -0.06847 -0.00624 D9 1.52409 -0.00001 0.00000 -0.05371 -0.05368 1.47041 D10 -1.39269 -0.00013 0.00000 -0.03789 -0.03784 -1.43054 D11 1.11602 0.00002 0.00000 -0.02955 -0.02939 1.08664 D12 -2.04958 -0.00008 0.00000 -0.06231 -0.06255 -2.11213 D13 -0.58773 0.00021 0.00000 -0.04779 -0.04775 -0.63548 D14 2.77868 0.00009 0.00000 -0.03196 -0.03192 2.74676 D15 -0.91644 -0.00008 0.00000 -0.03628 -0.03611 -0.95255 D16 2.20115 -0.00018 0.00000 -0.06903 -0.06927 2.13188 D17 -2.62018 0.00012 0.00000 -0.05451 -0.05448 -2.67466 D18 0.74622 -0.00001 0.00000 -0.03869 -0.03864 0.70758 D19 3.12703 -0.00011 0.00000 -0.01605 -0.01605 3.11097 D20 -0.01915 -0.00008 0.00000 -0.01481 -0.01482 -0.03396 D21 0.01134 -0.00015 0.00000 -0.01395 -0.01395 -0.00262 D22 -3.13484 -0.00012 0.00000 -0.01271 -0.01272 3.13563 D23 -3.13359 0.00025 0.00000 0.02857 0.02858 -3.10501 D24 0.00419 0.00008 0.00000 0.02357 0.02355 0.02774 D25 -0.01799 0.00029 0.00000 0.02639 0.02639 0.00840 D26 3.11980 0.00011 0.00000 0.02139 0.02136 3.14116 D27 0.00346 -0.00010 0.00000 -0.00864 -0.00864 -0.00518 D28 3.13825 0.00004 0.00000 -0.00138 -0.00137 3.13688 D29 -3.13358 -0.00014 0.00000 -0.00986 -0.00986 3.13974 D30 0.00121 0.00000 0.00000 -0.00260 -0.00260 -0.00138 D31 -0.01219 0.00023 0.00000 0.01971 0.01971 0.00752 D32 3.12982 0.00022 0.00000 0.01940 0.01939 -3.13397 D33 3.13613 0.00009 0.00000 0.01252 0.01253 -3.13453 D34 -0.00504 0.00008 0.00000 0.01220 0.01220 0.00716 D35 0.00570 -0.00010 0.00000 -0.00760 -0.00760 -0.00190 D36 -3.13271 -0.00008 0.00000 -0.00808 -0.00809 -3.14080 D37 -3.13631 -0.00008 0.00000 -0.00728 -0.00728 3.13959 D38 0.00846 -0.00007 0.00000 -0.00776 -0.00777 0.00069 D39 -0.02208 0.00003 0.00000 -0.01522 -0.01522 -0.03730 D40 3.11947 0.00009 0.00000 -0.01575 -0.01574 3.10372 D41 3.11993 0.00002 0.00000 -0.01553 -0.01554 3.10439 D42 -0.02171 0.00008 0.00000 -0.01606 -0.01606 -0.03777 D43 0.00966 -0.00017 0.00000 -0.01585 -0.01585 -0.00619 D44 -3.12800 0.00001 0.00000 -0.01074 -0.01077 -3.13877 D45 -3.13515 -0.00018 0.00000 -0.01536 -0.01536 3.13268 D46 0.01037 -0.00000 0.00000 -0.01025 -0.01028 0.00009 D47 -0.02595 -0.00001 0.00000 -0.00530 -0.00513 -0.03108 D48 3.11932 -0.00000 0.00000 0.00078 0.00094 3.12026 D49 3.13932 0.00008 0.00000 0.02629 0.02595 -3.11792 D50 0.00140 0.00008 0.00000 0.03237 0.03202 0.03341 D51 1.65675 -0.00062 0.00000 0.01584 0.01599 1.67274 D52 -1.48117 -0.00062 0.00000 0.02191 0.02206 -1.45911 D53 -1.71720 0.00019 0.00000 0.00424 0.00427 -1.71293 D54 1.42806 0.00020 0.00000 0.01031 0.01034 1.43840 D55 2.73609 0.00026 0.00000 -0.41065 -0.41054 2.32554 D56 0.60699 -0.00042 0.00000 -0.42664 -0.42657 0.18043 D57 -1.45559 0.00033 0.00000 -0.39187 -0.39205 -1.84764 D58 0.82618 0.00006 0.00000 0.15434 0.15478 0.98096 D59 2.95303 0.00081 0.00000 0.16709 0.16740 3.12043 D60 -3.12568 -0.00023 0.00000 -0.00659 -0.00657 -3.13225 D61 0.00677 -0.00004 0.00000 0.00480 0.00481 0.01158 D62 0.01232 -0.00023 0.00000 -0.01254 -0.01254 -0.00021 D63 -3.13842 -0.00005 0.00000 -0.00115 -0.00115 -3.13957 D64 3.12697 0.00017 0.00000 0.00319 0.00321 3.13018 D65 -0.01846 0.00014 0.00000 -0.00041 -0.00040 -0.01886 D66 -0.01113 0.00018 0.00000 0.00896 0.00896 -0.00218 D67 3.12662 0.00015 0.00000 0.00535 0.00535 3.13197 D68 -0.00466 0.00011 0.00000 0.00747 0.00747 0.00281 D69 3.13527 0.00014 0.00000 0.00642 0.00642 -3.14149 D70 -3.13729 -0.00007 0.00000 -0.00370 -0.00369 -3.14097 D71 0.00265 -0.00004 0.00000 -0.00475 -0.00474 -0.00209 D72 -0.00456 0.00008 0.00000 0.00153 0.00153 -0.00303 D73 3.13561 0.00011 0.00000 0.00759 0.00759 -3.13999 D74 3.13872 0.00005 0.00000 0.00261 0.00261 3.14133 D75 -0.00429 0.00008 0.00000 0.00867 0.00866 0.00437 D76 0.00571 -0.00013 0.00000 -0.00500 -0.00500 0.00070 D77 -3.13402 -0.00007 0.00000 -0.00248 -0.00247 -3.13649 D78 -3.13458 -0.00016 0.00000 -0.01054 -0.01055 3.13805 D79 0.00887 -0.00010 0.00000 -0.00802 -0.00802 0.00086 D80 0.01234 0.00013 0.00000 -0.04350 -0.04350 -0.03117 D81 -3.13063 0.00017 0.00000 -0.03763 -0.03763 3.11492 D82 0.00231 0.00000 0.00000 -0.00037 -0.00036 0.00195 D83 -3.13545 0.00003 0.00000 0.00323 0.00324 -3.13220 D84 -3.14119 -0.00006 0.00000 -0.00294 -0.00294 3.13906 D85 0.00424 -0.00003 0.00000 0.00066 0.00066 0.00491 D86 3.10756 0.00018 0.00000 0.01775 0.01775 3.12531 D87 -1.10291 0.00030 0.00000 0.01815 0.01815 -1.08476 D88 1.03372 0.00021 0.00000 0.01761 0.01761 1.05134 D89 -1.92613 -0.00064 0.00000 -0.14059 -0.14019 -2.06631 Item Value Threshold Converged? Maximum Force 0.011712 0.000450 NO RMS Force 0.000943 0.000300 NO Maximum Displacement 0.501854 0.001800 NO RMS Displacement 0.071427 0.001200 NO Predicted change in Energy=-7.296272D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134056 -0.017199 -0.014430 2 6 0 0.115887 -0.031309 1.494944 3 6 0 1.194453 0.488456 2.220408 4 6 0 1.182065 0.517877 3.606050 5 6 0 0.066663 0.023368 4.275025 6 6 0 -1.022356 -0.503374 3.582599 7 6 0 -0.989889 -0.530982 2.198965 8 1 0 -1.824440 -0.932722 1.636515 9 1 0 -1.875361 -0.879617 4.128493 10 7 0 0.036799 0.057098 5.727376 11 8 0 1.029175 0.491395 6.326269 12 8 0 -0.976815 -0.347991 6.304195 13 1 0 2.016631 0.915187 4.164784 14 1 0 2.058131 0.873016 1.691579 15 6 0 -0.244098 -1.329230 -0.657989 16 6 0 -0.221726 -1.524269 -2.114727 17 6 0 0.113314 -0.507873 -3.007447 18 6 0 0.116643 -0.714906 -4.386766 19 6 0 -0.225244 -1.965363 -4.899344 20 6 0 -0.564165 -2.998067 -4.017632 21 6 0 -0.559553 -2.775998 -2.652548 22 1 0 -0.815988 -3.588813 -1.982845 23 1 0 -0.824268 -3.968908 -4.422350 24 8 0 -0.253413 -2.278813 -6.229698 25 6 0 0.051902 -1.251338 -7.171940 26 1 0 -0.012457 -1.717487 -8.152381 27 1 0 -0.669758 -0.432942 -7.109672 28 1 0 1.061690 -0.861646 -7.019901 29 1 0 0.383328 0.102605 -5.041686 30 1 0 0.382578 0.473649 -2.637997 31 1 0 -0.494188 -2.184901 -0.063627 32 1 0 -0.573171 0.741652 -0.359322 33 1 0 1.126677 0.273661 -0.354953 34 8 0 -2.261132 -0.948483 -0.543779 35 1 0 -2.534511 -1.189985 -1.435226 36 8 0 1.674754 -2.169993 -0.441022 37 1 0 1.838555 -2.101458 0.509381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509549 0.000000 3 C 2.524803 1.399913 0.000000 4 C 3.806902 2.427984 1.386010 0.000000 5 C 4.290175 2.781054 2.389490 1.391469 0.000000 6 C 3.809497 2.424200 2.784516 2.429604 1.393870 7 C 2.535022 1.402875 2.410614 2.792378 2.394500 8 H 2.720203 2.144168 3.387387 3.875871 3.384097 9 H 4.684584 3.408853 3.864734 3.402027 2.146698 10 N 5.743110 4.234094 3.718206 2.454379 1.453050 11 O 6.423735 4.944594 4.109187 2.724641 2.313673 12 O 6.424054 4.941981 4.700144 3.562369 2.311771 13 H 4.677527 3.411264 2.153758 1.080064 2.147060 14 H 2.721215 2.151460 1.083277 2.135139 3.370763 15 C 1.509501 2.539549 3.695752 4.860841 5.124521 16 C 2.609423 3.920796 4.984979 6.234443 6.580826 17 C 3.033042 4.527543 5.430654 6.777369 7.301971 18 C 4.427688 5.921302 6.801801 8.157204 8.693340 19 C 5.271321 6.689085 7.663396 8.971551 9.391980 20 C 5.039714 6.297033 7.359465 8.575064 8.848456 21 C 3.879656 5.019087 6.122001 7.283742 7.497990 22 H 4.187323 5.061546 6.191392 7.217539 7.279276 23 H 5.997012 7.169585 8.250428 9.413385 9.611262 24 O 6.625299 8.053431 9.008794 10.325890 10.758795 25 C 7.263595 8.752568 9.620214 10.980549 11.517730 26 H 8.314968 9.794414 10.673217 12.028484 12.548994 27 H 7.152721 8.649738 9.559008 10.916043 11.417611 28 H 7.116897 8.607357 9.339364 10.715802 11.373156 29 H 5.034858 6.543470 7.317433 8.694468 9.322428 30 H 2.680634 4.172207 4.925795 6.295177 6.934870 31 H 2.257441 2.727507 3.900661 4.856064 4.900500 32 H 1.093149 2.123810 3.137452 4.342246 4.733126 33 H 1.088969 2.129982 2.585191 3.968911 4.756361 34 O 2.623819 3.263100 4.652589 5.588103 5.439117 35 H 3.242737 4.117407 5.485070 6.491856 6.391032 36 O 2.681464 3.279024 3.792262 4.883255 5.444069 37 H 2.742960 2.867828 3.170195 4.108681 4.672747 6 7 8 9 10 6 C 0.000000 7 C 1.384290 0.000000 8 H 2.148237 1.083614 0.000000 9 H 1.080360 2.151438 2.493064 0.000000 10 N 2.456829 3.721507 4.602076 2.662747 0.000000 11 O 3.567362 4.707071 5.671421 3.891815 1.237779 12 O 2.726408 4.109327 4.779917 2.413232 1.234597 13 H 3.403923 3.872339 4.955879 4.286052 2.664159 14 H 3.867791 3.393977 4.282299 4.947993 4.586847 15 C 4.389796 3.058691 2.814152 5.076769 6.540161 16 C 5.843180 4.492731 4.121946 6.490600 8.004133 17 C 6.687187 5.322059 5.049928 7.417187 8.753410 18 C 8.053126 6.680575 6.332074 8.746704 10.143876 19 C 8.643850 7.282040 6.807439 9.241405 10.820637 20 C 8.012300 6.701778 6.150067 8.518593 10.230366 21 C 6.652523 5.363065 4.836701 7.163109 8.865958 22 H 6.366843 5.183446 4.601257 6.768343 8.571314 23 H 8.725158 7.462478 6.850447 9.152346 10.952950 24 O 10.001231 8.639425 8.133719 10.577361 12.186563 25 C 10.833909 9.456114 9.011718 11.469626 12.965516 26 H 11.840765 10.464871 9.986072 12.449591 13.992828 27 H 10.698315 9.314655 8.836224 11.311470 12.865814 28 H 10.811319 9.450175 9.125149 11.528802 12.821372 29 H 8.759078 7.396904 7.109467 9.495190 10.774733 30 H 6.451684 5.127294 5.012012 7.260510 8.382872 31 H 4.049871 2.846135 2.495597 4.602746 6.232513 32 H 4.158196 2.887573 2.890081 4.946180 6.155369 33 H 4.552630 3.413180 3.759042 5.517569 6.182998 34 O 4.331245 3.051722 2.223653 4.688676 6.754189 35 H 5.285510 4.003434 3.163223 5.611219 7.711662 36 O 5.122650 4.093435 4.253394 5.928647 6.759583 37 H 4.492589 3.649820 4.006733 5.327668 5.927324 11 12 13 14 15 11 O 0.000000 12 O 2.174638 0.000000 13 H 2.413853 3.890169 0.000000 14 H 4.762850 5.654908 2.473913 0.000000 15 C 7.329104 7.069067 5.779917 3.958613 0.000000 16 C 8.768014 8.534168 7.098834 5.043083 1.469907 17 C 9.431627 9.376599 7.555701 5.269726 2.514423 18 C 10.819288 10.752995 8.910452 6.575495 3.796222 19 C 11.559568 11.344603 9.771488 7.530634 4.288835 20 C 11.032288 10.664581 9.430059 7.379486 3.764925 21 C 9.686025 9.289379 8.169308 6.248121 2.484133 22 H 9.438967 8.899653 8.130381 6.455221 2.681048 23 H 11.783988 11.322238 10.279298 8.314600 4.634103 24 O 12.921741 12.702355 11.108554 8.833112 5.652055 25 C 13.645286 13.545498 11.707917 9.332727 6.521138 26 H 14.683169 14.553284 12.757771 10.387569 7.508017 27 H 13.574435 13.417649 11.668226 9.306391 6.527536 28 H 13.414620 13.488916 11.365132 8.938223 6.511347 29 H 11.392923 11.435997 9.385471 6.981071 4.654097 30 H 8.987573 9.082171 7.010200 4.659635 2.750187 31 H 7.093233 6.645021 5.813279 4.352693 1.071440 32 H 6.879482 6.764074 5.215814 3.338742 2.118028 33 H 6.685480 7.011089 4.650978 2.327042 2.130754 34 O 7.752221 6.993197 6.628958 5.193334 2.055830 35 H 8.704465 7.939396 7.516965 5.926656 2.422701 36 O 7.300410 7.473182 5.554157 3.735621 2.106170 37 H 6.419827 6.676887 4.742767 3.208317 2.509289 16 17 18 19 20 16 C 0.000000 17 C 1.393650 0.000000 18 C 2.435513 1.394774 0.000000 19 C 2.819338 2.412089 1.394011 0.000000 20 C 2.431130 2.771375 2.410931 1.399557 0.000000 21 C 1.403640 2.392299 2.777203 2.411842 1.383037 22 H 2.152414 3.377218 3.861086 3.389769 2.133718 23 H 3.415325 3.854837 3.387493 2.144888 1.083504 24 O 4.183697 3.695080 2.445229 1.367072 2.346727 25 C 5.071959 4.230782 2.837102 2.398195 3.657904 26 H 6.044369 5.286713 3.898935 3.269400 4.363533 27 H 5.132368 4.176968 2.848183 2.726070 4.018921 28 H 5.113410 4.138159 2.801437 2.714987 4.027570 29 H 3.402925 2.140963 1.080909 2.160350 3.400088 30 H 2.151900 1.082766 2.131097 3.381112 3.853898 31 H 2.172023 3.442028 4.606900 4.848163 4.037363 32 H 2.887794 3.007514 4.337938 5.297243 5.231521 33 H 2.854391 2.945068 4.272347 5.243320 5.194071 34 O 2.637913 3.449897 4.525143 4.914248 4.375860 35 H 2.433608 3.154066 3.995736 4.234860 3.717559 36 O 2.610533 3.433260 4.484850 4.850618 4.300071 37 H 3.385830 4.228953 5.372128 5.790690 5.202962 21 22 23 24 25 21 C 0.000000 22 H 1.083942 0.000000 23 H 2.150653 2.468952 0.000000 24 O 3.624488 4.479771 2.539449 0.000000 25 C 4.808677 5.757059 3.963976 1.427145 0.000000 26 H 5.627426 6.496976 4.431824 2.017389 1.087521 27 H 5.036666 6.022064 4.443942 2.086848 1.092905 28 H 5.036561 6.027856 4.467570 2.088607 1.093000 29 H 3.857896 4.941805 4.291746 2.736413 2.545778 30 H 3.383494 4.285952 4.937277 4.569556 4.862260 31 H 2.656348 2.399568 4.721240 6.171485 7.190124 32 H 4.199159 4.631168 6.225803 6.609596 7.125622 33 H 4.174055 4.619815 6.192681 6.552282 7.067679 34 O 3.268347 3.336270 5.121607 6.174981 7.026690 35 H 2.810297 3.001264 4.423828 5.419955 6.293107 36 O 3.201596 3.254853 5.033109 6.102330 6.984471 37 H 4.025384 3.933194 5.907619 7.058538 7.932057 26 27 28 29 30 26 H 0.000000 27 H 1.780265 0.000000 28 H 1.780103 1.785989 0.000000 29 H 3.625714 2.381672 2.302887 0.000000 30 H 5.946895 4.682435 4.630906 2.432159 0.000000 31 H 8.116556 7.262708 7.249932 5.548314 3.803155 32 H 8.191064 6.852461 7.043199 4.821598 2.485486 33 H 8.127865 7.025147 6.761263 4.748400 2.409558 34 O 7.971119 6.775633 7.279344 5.322511 3.660247 35 H 7.194386 6.020777 6.650494 4.815717 3.567037 36 O 7.906738 7.279077 6.735671 5.291369 3.672228 37 H 8.865652 8.193017 7.670120 6.147351 4.319378 31 32 33 34 35 31 H 0.000000 32 H 2.942513 0.000000 33 H 2.959155 1.763098 0.000000 34 O 2.209381 2.395786 3.606458 0.000000 35 H 2.652180 2.955613 4.088221 0.963191 0.000000 36 O 2.201581 3.679336 2.505841 4.122359 4.434723 37 H 2.403537 3.828098 2.625839 4.387018 4.871959 36 37 36 O 0.000000 37 H 0.966847 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.226010 -0.577488 -0.641299 2 6 0 1.707165 -0.392111 -0.416453 3 6 0 2.542488 -1.503478 -0.252583 4 6 0 3.909967 -1.356592 -0.080973 5 6 0 4.449378 -0.073930 -0.079871 6 6 0 3.645009 1.053426 -0.237771 7 6 0 2.280360 0.888230 -0.401181 8 1 0 1.633002 1.747843 -0.528517 9 1 0 4.091595 2.037154 -0.233584 10 7 0 5.882768 0.093568 0.089515 11 8 0 6.575976 -0.916159 0.268425 12 8 0 6.350341 1.235425 0.047460 13 1 0 4.552874 -2.214578 0.049675 14 1 0 2.114461 -2.498599 -0.256459 15 6 0 -0.652998 0.290449 0.226238 16 6 0 -2.119944 0.203362 0.192882 17 6 0 -2.805931 -0.656221 -0.663155 18 6 0 -4.199410 -0.712652 -0.683736 19 6 0 -4.937583 0.109111 0.166602 20 6 0 -4.265460 0.978436 1.033369 21 6 0 -2.883061 1.019410 1.042544 22 1 0 -2.377642 1.691921 1.726072 23 1 0 -4.845074 1.611013 1.695090 24 8 0 -6.302906 0.134721 0.230819 25 6 0 -7.036376 -0.709118 -0.656142 26 1 0 -8.086075 -0.543544 -0.425018 27 1 0 -6.846779 -0.443442 -1.699172 28 1 0 -6.790134 -1.761865 -0.495714 29 1 0 -4.689178 -1.394761 -1.364338 30 1 0 -2.258831 -1.305595 -1.335002 31 1 0 -0.229212 0.968976 0.938974 32 1 0 0.004903 -0.341043 -1.685416 33 1 0 -0.030333 -1.622747 -0.475247 34 8 0 -0.525219 1.904589 -1.040515 35 1 0 -1.452462 2.160477 -1.090323 36 8 0 -0.540543 -0.989608 1.894998 37 1 0 0.410642 -1.062934 2.052041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1836361 0.0970732 0.0948646 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1562.0575908692 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.09D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.94D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.012199 0.000364 0.000018 Ang= -1.40 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23840283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1406. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2104 844. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 350. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2737 2160. Error on total polarization charges = 0.02566 SCF Done: E(RB3LYP) = -1012.37290556 A.U. after 15 cycles NFock= 15 Conv=0.15D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000787096 -0.001206063 0.000362736 2 6 -0.000554580 -0.000183508 -0.000432330 3 6 -0.000353058 -0.000369404 -0.000597458 4 6 -0.000314654 0.000082303 0.000250153 5 6 -0.000037695 -0.000164327 -0.002165796 6 6 0.000266475 0.000013170 0.000443469 7 6 0.000202900 0.000080645 -0.000328172 8 1 0.000289011 0.000661956 0.000280010 9 1 0.000043235 -0.000093762 -0.000048969 10 7 0.002169734 0.000979718 0.006093125 11 8 -0.006381878 -0.002685205 -0.002717074 12 8 0.004307801 0.001679569 -0.001402182 13 1 -0.000019667 0.000076747 -0.000037336 14 1 0.000029840 0.000018204 0.000083168 15 6 -0.004619381 -0.003228019 0.001843325 16 6 0.000502692 0.000721466 -0.000291990 17 6 0.000387065 0.000207905 -0.000432234 18 6 -0.000389203 0.000258656 -0.000355247 19 6 0.000181984 0.000220422 -0.000583913 20 6 0.000049288 -0.000250570 0.000344399 21 6 0.000425676 -0.000334265 -0.000407000 22 1 -0.000170669 0.000206522 -0.000046761 23 1 -0.000047535 0.000029692 0.000003079 24 8 -0.000097936 0.000116257 0.000845146 25 6 0.000269111 0.000007647 -0.000023733 26 1 -0.000034332 -0.000021242 0.000099810 27 1 0.000012481 0.000158489 0.000151775 28 1 -0.000053730 -0.000146771 -0.000157374 29 1 -0.000014985 -0.000016731 0.000013753 30 1 -0.000080332 0.000057318 0.000082152 31 1 0.000257103 0.003053532 0.000619628 32 1 -0.000273741 0.000059787 0.000243091 33 1 0.000275053 -0.000142482 -0.000285045 34 8 0.001641837 0.000720737 -0.000347934 35 1 -0.000887716 -0.000591614 -0.000543763 36 8 0.002705104 -0.000266868 -0.000231964 37 1 -0.000472394 0.000290087 -0.000322542 ------------------------------------------------------------------- Cartesian Forces: Max 0.006381878 RMS 0.001316157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007374759 RMS 0.000779707 Search for a saddle point. Step number 37 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03642 0.00043 0.00137 0.00333 0.00516 Eigenvalues --- 0.00635 0.00828 0.01297 0.01386 0.01475 Eigenvalues --- 0.01585 0.01714 0.01800 0.01896 0.01960 Eigenvalues --- 0.02091 0.02189 0.02261 0.02404 0.02475 Eigenvalues --- 0.02585 0.02598 0.02713 0.02720 0.02855 Eigenvalues --- 0.03145 0.03172 0.03315 0.03710 0.04025 Eigenvalues --- 0.04120 0.04489 0.04910 0.06020 0.07333 Eigenvalues --- 0.07856 0.08467 0.08794 0.08842 0.09046 Eigenvalues --- 0.10162 0.10776 0.10833 0.11087 0.11566 Eigenvalues --- 0.11809 0.11841 0.12105 0.12334 0.12711 Eigenvalues --- 0.13648 0.14737 0.15893 0.17693 0.18214 Eigenvalues --- 0.18571 0.18786 0.19032 0.19172 0.19570 Eigenvalues --- 0.19657 0.20183 0.22213 0.23572 0.23979 Eigenvalues --- 0.24741 0.27119 0.27459 0.29431 0.29711 Eigenvalues --- 0.31366 0.32489 0.32628 0.33047 0.33196 Eigenvalues --- 0.33207 0.33491 0.34002 0.34523 0.34650 Eigenvalues --- 0.34712 0.34923 0.34963 0.35304 0.35314 Eigenvalues --- 0.35631 0.38230 0.38699 0.38810 0.39264 Eigenvalues --- 0.41288 0.42269 0.42466 0.43406 0.44034 Eigenvalues --- 0.45160 0.48005 0.48493 0.48804 0.49478 Eigenvalues --- 0.49526 0.61244 0.91568 1.04488 2.06750 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D8 D16 1 -0.57932 0.51169 0.20276 -0.19137 -0.18530 D12 D11 D15 D49 D47 1 -0.18492 0.17498 0.17461 0.17426 -0.17020 RFO step: Lambda0=1.031762926D-04 Lambda=-7.69454682D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03805225 RMS(Int)= 0.00669739 Iteration 2 RMS(Cart)= 0.00754198 RMS(Int)= 0.00021657 Iteration 3 RMS(Cart)= 0.00019688 RMS(Int)= 0.00007238 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00007238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85263 -0.00058 0.00000 -0.00246 -0.00246 2.85017 R2 2.85254 -0.00104 0.00000 -0.00014 -0.00014 2.85241 R3 2.06575 0.00014 0.00000 0.00033 0.00033 2.06608 R4 2.05785 0.00030 0.00000 0.00023 0.00023 2.05808 R5 2.64545 -0.00051 0.00000 -0.00129 -0.00129 2.64416 R6 2.65105 -0.00045 0.00000 -0.00155 -0.00155 2.64950 R7 2.61918 0.00015 0.00000 0.00090 0.00090 2.62008 R8 2.04710 -0.00001 0.00000 -0.00009 -0.00009 2.04701 R9 2.62950 -0.00031 0.00000 -0.00121 -0.00121 2.62829 R10 2.04103 -0.00001 0.00000 0.00010 0.00010 2.04113 R11 2.63403 -0.00036 0.00000 -0.00136 -0.00136 2.63267 R12 2.74587 0.00197 0.00000 0.00249 0.00249 2.74836 R13 2.61593 0.00027 0.00000 0.00084 0.00084 2.61677 R14 2.04158 -0.00003 0.00000 -0.00001 -0.00001 2.04157 R15 2.04773 -0.00061 0.00000 -0.00062 -0.00062 2.04711 R16 2.33906 -0.00737 0.00000 -0.01192 -0.01192 2.32714 R17 2.33305 -0.00474 0.00000 -0.00655 -0.00655 2.32650 R18 2.77772 0.00061 0.00000 0.00109 0.00109 2.77882 R19 2.02473 -0.00255 0.00000 -0.00483 -0.00476 2.01996 R20 3.88496 -0.00077 0.00000 0.03046 0.03046 3.91542 R21 3.98008 0.00112 0.00000 -0.02807 -0.02798 3.95211 R22 2.63362 0.00061 0.00000 0.00103 0.00104 2.63465 R23 2.65250 -0.00000 0.00000 -0.00044 -0.00044 2.65206 R24 2.63574 -0.00006 0.00000 -0.00012 -0.00012 2.63562 R25 2.04613 0.00006 0.00000 -0.00010 -0.00010 2.04603 R26 2.63430 -0.00020 0.00000 -0.00026 -0.00026 2.63404 R27 2.04262 -0.00002 0.00000 -0.00004 -0.00004 2.04259 R28 2.64478 0.00028 0.00000 0.00036 0.00036 2.64514 R29 2.58339 -0.00092 0.00000 -0.00169 -0.00169 2.58170 R30 2.61356 -0.00032 0.00000 -0.00038 -0.00038 2.61318 R31 2.04753 -0.00002 0.00000 -0.00003 -0.00003 2.04750 R32 2.04835 -0.00014 0.00000 -0.00007 -0.00007 2.04829 R33 2.69691 -0.00000 0.00000 -0.00010 -0.00010 2.69681 R34 2.05512 -0.00008 0.00000 -0.00020 -0.00020 2.05492 R35 2.06529 0.00012 0.00000 0.00002 0.00002 2.06531 R36 2.06547 -0.00012 0.00000 0.00012 0.00012 2.06559 R37 4.16039 0.00100 0.00000 0.03851 0.03839 4.19877 R38 1.82017 0.00090 0.00000 0.00238 0.00238 1.82255 R39 1.82708 -0.00038 0.00000 -0.00110 -0.00110 1.82597 A1 1.99890 0.00013 0.00000 -0.00419 -0.00419 1.99472 A2 1.89038 -0.00012 0.00000 0.00161 0.00161 1.89199 A3 1.90301 0.00007 0.00000 0.00127 0.00127 1.90427 A4 1.88261 0.00018 0.00000 0.00181 0.00181 1.88442 A5 1.90412 -0.00038 0.00000 -0.00140 -0.00140 1.90272 A6 1.88141 0.00013 0.00000 0.00122 0.00121 1.88263 A7 2.10066 -0.00066 0.00000 0.00068 0.00068 2.10134 A8 2.11134 0.00088 0.00000 -0.00009 -0.00009 2.11125 A9 2.07084 -0.00021 0.00000 -0.00047 -0.00049 2.07036 A10 2.11657 0.00015 0.00000 -0.00011 -0.00013 2.11644 A11 2.08643 0.00002 0.00000 0.00127 0.00128 2.08772 A12 2.08018 -0.00017 0.00000 -0.00116 -0.00115 2.07903 A13 2.07175 0.00006 0.00000 0.00019 0.00017 2.07192 A14 2.11540 -0.00007 0.00000 -0.00059 -0.00058 2.11482 A15 2.09603 0.00001 0.00000 0.00040 0.00040 2.09644 A16 2.11970 -0.00015 0.00000 0.00032 0.00030 2.12000 A17 2.08147 0.00002 0.00000 -0.00073 -0.00072 2.08074 A18 2.08202 0.00013 0.00000 0.00042 0.00042 2.08244 A19 2.07801 -0.00004 0.00000 -0.00091 -0.00093 2.07708 A20 2.09148 0.00006 0.00000 0.00104 0.00105 2.09252 A21 2.11370 -0.00003 0.00000 -0.00012 -0.00012 2.11358 A22 2.10946 0.00019 0.00000 0.00112 0.00110 2.11056 A23 2.06988 -0.00013 0.00000 -0.00312 -0.00312 2.06676 A24 2.10381 -0.00006 0.00000 0.00202 0.00203 2.10585 A25 2.06608 0.00081 0.00000 0.00165 0.00165 2.06773 A26 2.06718 0.00067 0.00000 -0.00008 -0.00008 2.06709 A27 2.14993 -0.00147 0.00000 -0.00157 -0.00157 2.14836 A28 2.13416 -0.00095 0.00000 -0.00623 -0.00640 2.12776 A29 2.11310 -0.00102 0.00000 -0.01982 -0.01998 2.09313 A30 1.63196 0.00049 0.00000 -0.01335 -0.01352 1.61844 A31 1.64568 -0.00070 0.00000 -0.00090 -0.00080 1.64488 A32 2.03459 0.00195 0.00000 0.02771 0.02753 2.06212 A33 1.66550 -0.00018 0.00000 -0.01185 -0.01186 1.65364 A34 1.60606 -0.00003 0.00000 -0.00083 -0.00097 1.60510 A35 1.45864 0.00021 0.00000 -0.00429 -0.00431 1.45433 A36 2.14327 -0.00046 0.00000 -0.00249 -0.00250 2.14077 A37 2.08793 0.00048 0.00000 0.00274 0.00273 2.09066 A38 2.05194 -0.00002 0.00000 -0.00019 -0.00019 2.05175 A39 2.12443 0.00008 0.00000 0.00030 0.00030 2.12474 A40 2.09709 -0.00011 0.00000 -0.00051 -0.00051 2.09658 A41 2.06166 0.00003 0.00000 0.00021 0.00021 2.06187 A42 2.09000 -0.00029 0.00000 -0.00058 -0.00058 2.08942 A43 2.08003 0.00015 0.00000 0.00038 0.00038 2.08041 A44 2.11315 0.00014 0.00000 0.00021 0.00021 2.11336 A45 2.08247 0.00029 0.00000 0.00045 0.00045 2.08292 A46 2.17554 -0.00008 0.00000 -0.00004 -0.00004 2.17550 A47 2.02517 -0.00021 0.00000 -0.00041 -0.00041 2.02476 A48 2.09732 0.00001 0.00000 -0.00002 -0.00002 2.09730 A49 2.07598 -0.00001 0.00000 -0.00024 -0.00024 2.07574 A50 2.10988 -0.00000 0.00000 0.00027 0.00027 2.11015 A51 2.12020 -0.00007 0.00000 0.00005 0.00005 2.12025 A52 2.08165 -0.00003 0.00000 -0.00003 -0.00004 2.08161 A53 2.08131 0.00010 0.00000 0.00002 0.00001 2.08132 A54 2.06350 -0.00007 0.00000 -0.00013 -0.00013 2.06338 A55 1.84831 -0.00011 0.00000 -0.00037 -0.00037 1.84794 A56 1.93932 -0.00000 0.00000 0.00072 0.00072 1.94004 A57 1.94174 0.00005 0.00000 -0.00067 -0.00067 1.94107 A58 1.91056 0.00012 0.00000 0.00020 0.00020 1.91075 A59 1.91018 -0.00006 0.00000 0.00033 0.00033 1.91050 A60 1.91254 0.00000 0.00000 -0.00018 -0.00018 1.91236 A61 1.75241 0.00105 0.00000 0.01491 0.01491 1.76732 A62 1.80012 -0.00063 0.00000 -0.02055 -0.02081 1.77931 A63 1.56968 -0.00060 0.00000 -0.03770 -0.03749 1.53219 A64 3.27764 -0.00020 0.00000 -0.01425 -0.01433 3.26332 A65 2.90095 0.00066 0.00000 0.02616 0.02618 2.92713 D1 2.30652 -0.00032 0.00000 -0.03733 -0.03733 2.26919 D2 -0.86373 -0.00024 0.00000 -0.03245 -0.03245 -0.89618 D3 -1.87507 -0.00009 0.00000 -0.03659 -0.03659 -1.91166 D4 1.23786 -0.00002 0.00000 -0.03171 -0.03171 1.20616 D5 0.16781 0.00003 0.00000 -0.03355 -0.03355 0.13426 D6 -3.00245 0.00011 0.00000 -0.02867 -0.02866 -3.03111 D7 -3.09066 0.00042 0.00000 0.01250 0.01263 -3.07803 D8 -0.00624 -0.00006 0.00000 0.04938 0.04917 0.04293 D9 1.47041 0.00047 0.00000 0.03628 0.03632 1.50673 D10 -1.43054 -0.00018 0.00000 0.01011 0.01014 -1.42039 D11 1.08664 0.00036 0.00000 0.01185 0.01198 1.09862 D12 -2.11213 -0.00012 0.00000 0.04873 0.04852 -2.06361 D13 -0.63548 0.00041 0.00000 0.03562 0.03567 -0.59981 D14 2.74676 -0.00024 0.00000 0.00946 0.00949 2.75625 D15 -0.95255 0.00032 0.00000 0.01016 0.01030 -0.94225 D16 2.13188 -0.00017 0.00000 0.04704 0.04683 2.17871 D17 -2.67466 0.00036 0.00000 0.03394 0.03399 -2.64067 D18 0.70758 -0.00029 0.00000 0.00777 0.00781 0.71538 D19 3.11097 0.00016 0.00000 0.00950 0.00950 3.12048 D20 -0.03396 0.00014 0.00000 0.01067 0.01067 -0.02329 D21 -0.00262 0.00007 0.00000 0.00473 0.00473 0.00211 D22 3.13563 0.00005 0.00000 0.00590 0.00590 3.14153 D23 -3.10501 -0.00030 0.00000 -0.01753 -0.01753 -3.12254 D24 0.02774 -0.00029 0.00000 -0.01486 -0.01486 0.01288 D25 0.00840 -0.00023 0.00000 -0.01272 -0.01272 -0.00432 D26 3.14116 -0.00023 0.00000 -0.01004 -0.01004 3.13111 D27 -0.00518 0.00014 0.00000 0.00737 0.00736 0.00218 D28 3.13688 0.00001 0.00000 0.00329 0.00329 3.14017 D29 3.13974 0.00016 0.00000 0.00620 0.00620 -3.13725 D30 -0.00138 0.00003 0.00000 0.00212 0.00212 0.00074 D31 0.00752 -0.00019 0.00000 -0.01198 -0.01198 -0.00445 D32 -3.13397 -0.00018 0.00000 -0.01210 -0.01210 3.13712 D33 -3.13453 -0.00006 0.00000 -0.00795 -0.00795 3.14071 D34 0.00716 -0.00005 0.00000 -0.00807 -0.00807 -0.00091 D35 -0.00190 0.00003 0.00000 0.00421 0.00421 0.00231 D36 -3.14080 0.00006 0.00000 0.00454 0.00454 -3.13626 D37 3.13959 0.00002 0.00000 0.00433 0.00433 -3.13926 D38 0.00069 0.00005 0.00000 0.00466 0.00466 0.00535 D39 -0.03730 0.00006 0.00000 0.01696 0.01696 -0.02034 D40 3.10372 0.00007 0.00000 0.01746 0.01746 3.12119 D41 3.10439 0.00008 0.00000 0.01684 0.01684 3.12123 D42 -0.03777 0.00008 0.00000 0.01735 0.01735 -0.02043 D43 -0.00619 0.00019 0.00000 0.00834 0.00835 0.00215 D44 -3.13877 0.00018 0.00000 0.00564 0.00564 -3.13314 D45 3.13268 0.00015 0.00000 0.00801 0.00801 3.14069 D46 0.00009 0.00014 0.00000 0.00531 0.00531 0.00540 D47 -0.03108 -0.00047 0.00000 0.01013 0.01028 -0.02080 D48 3.12026 -0.00051 0.00000 0.00244 0.00259 3.12285 D49 -3.11792 0.00008 0.00000 -0.02378 -0.02419 3.14108 D50 0.03341 0.00004 0.00000 -0.03146 -0.03188 0.00154 D51 1.67274 -0.00017 0.00000 -0.01466 -0.01452 1.65821 D52 -1.45911 -0.00021 0.00000 -0.02235 -0.02221 -1.48133 D53 -1.71293 0.00048 0.00000 0.01239 0.01251 -1.70042 D54 1.43840 0.00044 0.00000 0.00470 0.00482 1.44323 D55 2.32554 0.00037 0.00000 0.24884 0.24889 2.57444 D56 0.18043 0.00129 0.00000 0.25878 0.25871 0.43914 D57 -1.84764 -0.00070 0.00000 0.23015 0.23017 -1.61747 D58 0.98096 0.00003 0.00000 0.02879 0.02885 1.00981 D59 3.12043 -0.00100 0.00000 0.02235 0.02223 -3.14053 D60 -3.13225 0.00003 0.00000 -0.00391 -0.00390 -3.13615 D61 0.01158 -0.00008 0.00000 -0.00865 -0.00864 0.00294 D62 -0.00021 0.00007 0.00000 0.00364 0.00364 0.00343 D63 -3.13957 -0.00004 0.00000 -0.00109 -0.00109 -3.14066 D64 3.13018 0.00001 0.00000 0.00438 0.00439 3.13457 D65 -0.01886 0.00013 0.00000 0.01029 0.01030 -0.00856 D66 -0.00218 -0.00003 0.00000 -0.00290 -0.00290 -0.00508 D67 3.13197 0.00009 0.00000 0.00301 0.00301 3.13498 D68 0.00281 -0.00009 0.00000 -0.00283 -0.00283 -0.00001 D69 -3.14149 -0.00005 0.00000 0.00040 0.00040 -3.14109 D70 -3.14097 0.00001 0.00000 0.00181 0.00182 -3.13915 D71 -0.00209 0.00005 0.00000 0.00505 0.00505 0.00296 D72 -0.00303 0.00008 0.00000 0.00113 0.00113 -0.00190 D73 -3.13999 0.00001 0.00000 0.00120 0.00120 -3.13878 D74 3.14133 0.00004 0.00000 -0.00216 -0.00216 3.13917 D75 0.00437 -0.00003 0.00000 -0.00209 -0.00209 0.00228 D76 0.00070 -0.00004 0.00000 -0.00042 -0.00042 0.00028 D77 -3.13649 -0.00008 0.00000 -0.00214 -0.00214 -3.13863 D78 3.13805 0.00002 0.00000 -0.00048 -0.00049 3.13757 D79 0.00086 -0.00002 0.00000 -0.00221 -0.00221 -0.00135 D80 -0.03117 0.00044 0.00000 -0.00120 -0.00120 -0.03237 D81 3.11492 0.00037 0.00000 -0.00113 -0.00113 3.11379 D82 0.00195 0.00002 0.00000 0.00135 0.00135 0.00330 D83 -3.13220 -0.00010 0.00000 -0.00457 -0.00456 -3.13677 D84 3.13906 0.00006 0.00000 0.00310 0.00310 -3.14103 D85 0.00491 -0.00006 0.00000 -0.00281 -0.00281 0.00210 D86 3.12531 0.00019 0.00000 0.02850 0.02850 -3.12938 D87 -1.08476 0.00026 0.00000 0.02890 0.02890 -1.05586 D88 1.05134 0.00029 0.00000 0.02870 0.02870 1.08004 D89 -2.06631 -0.00057 0.00000 -0.03420 -0.03437 -2.10068 Item Value Threshold Converged? Maximum Force 0.007375 0.000450 NO RMS Force 0.000780 0.000300 NO Maximum Displacement 0.333338 0.001800 NO RMS Displacement 0.041582 0.001200 NO Predicted change in Energy=-4.161513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103930 -0.001830 -0.022382 2 6 0 0.098312 -0.013705 1.485808 3 6 0 1.193712 0.481532 2.201831 4 6 0 1.197333 0.502130 3.588160 5 6 0 0.084928 0.015548 4.266543 6 6 0 -1.023009 -0.481884 3.583970 7 6 0 -1.009732 -0.492118 2.199334 8 1 0 -1.859957 -0.865623 1.641552 9 1 0 -1.875633 -0.849064 4.136576 10 7 0 0.079314 0.026742 5.720859 11 8 0 1.075458 0.449630 6.308554 12 8 0 -0.921453 -0.387079 6.306431 13 1 0 2.044270 0.883565 4.139397 14 1 0 2.058344 0.855126 1.666828 15 6 0 -0.261326 -1.322699 -0.655050 16 6 0 -0.231886 -1.521392 -2.111753 17 6 0 0.109045 -0.504876 -3.002959 18 6 0 0.124560 -0.712842 -4.381988 19 6 0 -0.207492 -1.965367 -4.895607 20 6 0 -0.550193 -2.998642 -4.015728 21 6 0 -0.558470 -2.775192 -2.651093 22 1 0 -0.821768 -3.587124 -1.983040 23 1 0 -0.804459 -3.970347 -4.422037 24 8 0 -0.222282 -2.280730 -6.224803 25 6 0 0.085899 -1.252974 -7.165722 26 1 0 0.003718 -1.713788 -8.147235 27 1 0 -0.623230 -0.424670 -7.091482 28 1 0 1.102798 -0.878255 -7.023274 29 1 0 0.395692 0.104332 -5.035468 30 1 0 0.369074 0.478486 -2.631947 31 1 0 -0.533539 -2.152238 -0.038322 32 1 0 -0.616070 0.746515 -0.364344 33 1 0 1.090280 0.298843 -0.372846 34 8 0 -2.290480 -0.910682 -0.579183 35 1 0 -2.604831 -1.366380 -1.368923 36 8 0 1.652930 -2.135220 -0.433140 37 1 0 1.786981 -2.073432 0.521782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508247 0.000000 3 C 2.523566 1.399231 0.000000 4 C 3.805985 2.427718 1.386487 0.000000 5 C 4.289002 2.780921 2.389473 1.390831 0.000000 6 C 3.808702 2.424631 2.784301 2.428625 1.393151 7 C 2.533110 1.402056 2.408977 2.790789 2.393608 8 H 2.715081 2.141224 3.384322 3.873893 3.383728 9 H 4.683312 3.408938 3.864532 3.401412 2.146682 10 N 5.743364 4.235286 3.719177 2.454458 1.454370 11 O 6.420937 4.942506 4.108549 2.723628 2.310711 12 O 6.422905 4.941430 4.698527 3.559346 2.309990 13 H 4.676456 3.410773 2.153890 1.080119 2.146774 14 H 2.721679 2.151595 1.083230 2.134822 3.370130 15 C 1.509429 2.534972 3.678879 4.843813 5.112033 16 C 2.605247 3.914664 4.964981 6.215007 6.568502 17 C 3.022734 4.515572 5.407341 6.755833 7.288146 18 C 4.417254 5.909358 6.776156 8.133281 8.679240 19 C 5.263153 6.680192 7.637035 8.946305 9.378407 20 C 5.035432 6.292640 7.335588 8.551513 8.836557 21 C 3.878199 5.017083 6.101414 7.263054 7.487047 22 H 4.189921 5.064463 6.174891 7.199795 7.270395 23 H 5.994269 7.167472 8.227244 9.390074 9.600510 24 O 6.615877 8.043364 8.980161 10.298246 10.744096 25 C 7.252102 8.739846 9.590975 10.952701 11.502427 26 H 8.303860 9.782370 10.646064 12.002271 12.533917 27 H 7.118970 8.617391 9.512525 10.873278 11.388591 28 H 7.125893 8.611674 9.325227 10.701259 11.370793 29 H 5.022692 6.529121 7.290927 8.669939 9.307625 30 H 2.666615 4.155896 4.903615 6.275054 6.919842 31 H 2.242961 2.701025 3.865026 4.815907 4.859389 32 H 1.093324 2.123991 3.151314 4.355507 4.740340 33 H 1.089090 2.129855 2.583222 3.967664 4.755515 34 O 2.620923 3.282542 4.670320 5.614946 5.475538 35 H 3.318517 4.157668 5.531184 6.520771 6.395546 36 O 2.668235 3.255768 3.741837 4.830532 5.401061 37 H 2.724024 2.832565 3.114863 4.047701 4.613465 6 7 8 9 10 6 C 0.000000 7 C 1.384737 0.000000 8 H 2.149586 1.083286 0.000000 9 H 1.080353 2.151767 2.495128 0.000000 10 N 2.457664 3.722415 4.604110 2.664358 0.000000 11 O 3.562954 4.703253 5.668108 3.887548 1.231472 12 O 2.726004 4.109388 4.782352 2.414987 1.231129 13 H 3.403108 3.870824 4.953975 4.285749 2.663873 14 H 3.867526 3.392893 4.279567 4.947736 4.586714 15 C 4.388214 3.065532 2.835300 5.078386 6.526043 16 C 5.843604 4.499991 4.143422 6.495810 7.990204 17 C 6.683539 5.321248 5.057528 7.418246 8.740051 18 C 8.051505 6.682001 6.343870 8.751301 10.129982 19 C 8.646907 7.290558 6.831876 9.252522 10.805559 20 C 8.019541 6.717205 6.186281 8.534492 10.215202 21 C 6.659659 5.379842 4.875154 7.177558 8.851394 22 H 6.377665 5.206405 4.649955 6.786554 8.556988 23 H 8.735747 7.482164 6.893512 9.172769 10.937829 24 O 10.004450 8.647849 8.158679 10.589684 12.170218 25 C 10.834210 9.459576 9.027983 11.478357 12.949968 26 H 11.840309 10.467619 10.000651 12.456795 13.977095 27 H 10.683088 9.299097 8.831185 11.305659 12.839525 28 H 10.825423 9.469340 9.157363 11.550505 12.817155 29 H 8.755060 7.394142 7.114167 9.497067 10.761259 30 H 6.441880 5.117075 5.003799 7.253551 8.370029 31 H 4.018788 2.826635 2.497347 4.574850 6.188029 32 H 4.154965 2.874304 2.858297 4.938689 6.166954 33 H 4.553231 3.413471 3.757350 5.518081 6.182987 34 O 4.372892 3.087987 2.262531 4.734372 6.795970 35 H 5.274054 4.005139 3.141426 5.577622 7.707816 36 O 5.102092 4.088945 4.272774 5.915003 6.709847 37 H 4.450400 3.624409 4.001605 5.289666 5.861507 11 12 13 14 15 11 O 0.000000 12 O 2.165119 0.000000 13 H 2.414982 3.886655 0.000000 14 H 4.761943 5.652272 2.472772 0.000000 15 C 7.308893 7.055025 5.759348 3.938897 0.000000 16 C 8.746178 8.522206 7.074007 5.017038 1.470486 17 C 9.410064 9.366992 7.529018 5.239875 2.513699 18 C 10.795519 10.744420 8.879628 6.541118 3.796169 19 C 11.533056 11.335184 9.737461 7.493647 4.289317 20 C 11.005640 10.653876 9.397278 7.344892 3.766482 21 C 9.661494 9.277504 8.140731 6.218630 2.486406 22 H 9.415168 8.886257 8.104658 6.430410 2.684264 23 H 11.756524 11.311655 10.245676 8.279802 4.636294 24 O 12.892789 12.692777 11.070983 8.792764 5.651681 25 C 13.617422 13.537483 11.670721 9.292393 6.520297 26 H 14.656017 14.543884 12.722870 10.350684 7.507066 27 H 13.535542 13.401285 11.617214 9.248606 6.508847 28 H 13.397823 13.491475 11.340001 8.912663 6.527836 29 H 11.369615 11.428694 9.354313 6.946142 4.653617 30 H 8.968409 9.072445 6.987236 4.634108 2.747689 31 H 7.045667 6.597132 5.771874 4.320837 1.068919 32 H 6.890353 6.773295 5.232578 3.360052 2.119434 33 H 6.683117 7.009301 4.648906 2.325268 2.129760 34 O 7.785942 7.039892 6.653899 5.203356 2.071951 35 H 8.705520 7.918577 7.551025 5.991334 2.450212 36 O 7.243297 7.423292 5.493114 3.676465 2.091365 37 H 6.352861 6.606177 4.679441 3.156140 2.478728 16 17 18 19 20 16 C 0.000000 17 C 1.394198 0.000000 18 C 2.436139 1.394709 0.000000 19 C 2.819140 2.411503 1.393873 0.000000 20 C 2.430784 2.771131 2.411289 1.399745 0.000000 21 C 1.403409 2.392430 2.777735 2.411814 1.382834 22 H 2.152156 3.377410 3.861604 3.389760 2.133515 23 H 3.415060 3.854577 3.387627 2.144897 1.083490 24 O 4.182567 3.693740 2.444287 1.366175 2.345833 25 C 5.071059 4.229513 2.835914 2.397291 3.657106 26 H 6.043143 5.285465 3.897895 3.268178 4.361997 27 H 5.114064 4.154357 2.825525 2.714490 4.011350 28 H 5.130112 4.158112 2.821472 2.725003 4.034074 29 H 3.403667 2.141120 1.080890 2.160335 3.400443 30 H 2.152038 1.082712 2.131125 3.380681 3.853612 31 H 2.188167 3.451925 4.623028 4.871801 4.066502 32 H 2.888674 3.008996 4.338170 5.296564 5.230980 33 H 2.843445 2.919980 4.246097 5.221707 5.180266 34 O 2.638095 3.434689 4.509200 4.907415 4.381555 35 H 2.491323 3.282892 4.117675 4.306219 3.727116 36 O 2.597510 3.412561 4.466819 4.837730 4.293505 37 H 3.363937 4.207093 5.353672 5.773880 5.187233 21 22 23 24 25 21 C 0.000000 22 H 1.083907 0.000000 23 H 2.150617 2.468980 0.000000 24 O 3.623385 4.478682 2.538445 0.000000 25 C 4.807726 5.756066 3.962911 1.427090 0.000000 26 H 5.625852 6.495238 4.429708 2.016989 1.087415 27 H 5.024560 6.011382 4.441915 2.087308 1.092915 28 H 5.047192 6.037043 4.468232 2.088140 1.093064 29 H 3.858410 4.942305 4.291815 2.735860 2.544844 30 H 3.383360 4.285834 4.936975 4.568544 4.861405 31 H 2.686124 2.433907 4.753512 6.195639 7.210562 32 H 4.199399 4.630650 6.224882 6.607894 7.123865 33 H 4.166350 4.620541 6.181583 6.528585 7.039892 34 O 3.281626 3.360249 5.131992 6.166644 7.010480 35 H 2.795765 2.913445 4.398123 5.485630 6.391851 36 O 3.196743 3.261035 5.031675 6.089413 6.968615 37 H 4.007585 3.920583 5.895353 7.042479 7.916093 26 27 28 29 30 26 H 0.000000 27 H 1.780310 0.000000 28 H 1.780275 1.785935 0.000000 29 H 3.625230 2.354832 2.327413 0.000000 30 H 5.946256 4.657018 4.654338 2.432615 0.000000 31 H 8.138511 7.262204 7.286302 5.561210 3.802934 32 H 8.186002 6.828332 7.066523 4.822393 2.486840 33 H 8.103853 6.971345 6.753808 4.718086 2.378223 34 O 7.948820 6.739879 7.282974 5.301345 3.635499 35 H 7.271226 6.128722 6.779120 4.960815 3.720601 36 O 7.899669 7.241575 6.731454 5.270452 3.648903 37 H 8.857834 8.154098 7.669708 6.128733 4.297528 31 32 33 34 35 31 H 0.000000 32 H 2.918196 0.000000 33 H 2.959138 1.764119 0.000000 34 O 2.218295 2.365608 3.596535 0.000000 35 H 2.584245 3.070614 4.173606 0.964452 0.000000 36 O 2.221895 3.668445 2.498974 4.131743 4.426662 37 H 2.388460 3.809458 2.629342 4.380616 4.833498 36 37 36 O 0.000000 37 H 0.966262 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.221495 -0.544745 -0.678876 2 6 0 1.702681 -0.374116 -0.451312 3 6 0 2.525380 -1.492158 -0.275252 4 6 0 3.892746 -1.357275 -0.089606 5 6 0 4.442659 -0.079829 -0.077903 6 6 0 3.652125 1.053874 -0.252949 7 6 0 2.288738 0.899525 -0.439626 8 1 0 1.650130 1.762215 -0.586103 9 1 0 4.106757 2.033872 -0.244272 10 7 0 5.874966 0.074698 0.121622 11 8 0 6.555814 -0.936428 0.296530 12 8 0 6.349633 1.210556 0.107603 13 1 0 4.526239 -2.221310 0.047459 14 1 0 2.089537 -2.483819 -0.281441 15 6 0 -0.646292 0.305827 0.216584 16 6 0 -2.113712 0.214218 0.191810 17 6 0 -2.799728 -0.639914 -0.670528 18 6 0 -4.192785 -0.706749 -0.682289 19 6 0 -4.930379 0.096301 0.186012 20 6 0 -4.258540 0.958334 1.060551 21 6 0 -2.876682 1.010257 1.060001 22 1 0 -2.371557 1.679836 1.746563 23 1 0 -4.838388 1.577543 1.734573 24 8 0 -6.294397 0.109928 0.261535 25 6 0 -7.028209 -0.725497 -0.632989 26 1 0 -8.078027 -0.549750 -0.410577 27 1 0 -6.827056 -0.461116 -1.674192 28 1 0 -6.793322 -1.780698 -0.471225 29 1 0 -4.682428 -1.384083 -1.367703 30 1 0 -2.252362 -1.273228 -1.357238 31 1 0 -0.195032 0.985773 0.906966 32 1 0 -0.001280 -0.279010 -1.715753 33 1 0 -0.042484 -1.591954 -0.538215 34 8 0 -0.554065 1.928249 -1.068804 35 1 0 -1.420733 2.327985 -0.930001 36 8 0 -0.520175 -1.002970 1.842916 37 1 0 0.433789 -1.048137 1.989801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1800838 0.0973458 0.0951310 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.1679405812 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.08D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.16D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999986 -0.005246 -0.000218 0.000089 Ang= -0.60 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23637747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 334. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2269 2189. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 307. Iteration 1 A^-1*A deviation from orthogonality is 1.07D-14 for 1719 1661. Error on total polarization charges = 0.02553 SCF Done: E(RB3LYP) = -1012.37334755 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317868 -0.000129359 0.000013126 2 6 0.000110479 0.000088809 0.000009614 3 6 -0.000008137 0.000058486 0.000080047 4 6 0.000093944 -0.000099446 -0.000066979 5 6 -0.000003965 0.000038256 -0.002137280 6 6 -0.000040073 -0.000056672 -0.000106347 7 6 -0.000021285 0.000067218 0.000101757 8 1 -0.000100030 0.000017718 -0.000076208 9 1 0.000023710 -0.000030877 -0.000013009 10 7 0.000140857 0.000198371 0.001922103 11 8 0.000095058 0.000070526 0.000139093 12 8 -0.000266521 -0.000171186 0.000237113 13 1 0.000019562 -0.000061565 -0.000009149 14 1 0.000013721 -0.000022310 -0.000027138 15 6 -0.000236515 0.000052271 0.000141190 16 6 0.000333832 0.000008046 0.000078803 17 6 -0.000017795 0.000064150 -0.000065223 18 6 -0.000116639 0.000051843 0.000024850 19 6 0.000206372 -0.000097601 0.000067877 20 6 0.000018714 0.000003858 -0.000072394 21 6 -0.000049435 -0.000100072 0.000019402 22 1 0.000034411 -0.000001447 0.000016278 23 1 0.000007511 -0.000004673 0.000000554 24 8 -0.000302546 0.000068836 -0.000086930 25 6 0.000226839 -0.000050396 0.000033585 26 1 0.000034835 -0.000009004 0.000010167 27 1 -0.000024796 0.000053502 0.000035477 28 1 -0.000050513 -0.000044479 -0.000059412 29 1 -0.000034648 0.000012856 0.000015448 30 1 0.000003631 -0.000008818 0.000005900 31 1 -0.000226415 -0.000202952 -0.000313226 32 1 -0.000274652 -0.000107511 0.000112670 33 1 -0.000013379 -0.000032456 -0.000108961 34 8 0.000144396 0.000337492 -0.000276686 35 1 -0.000085183 -0.000236130 0.000294057 36 8 -0.000112369 0.000262225 -0.000109336 37 1 0.000159155 0.000012491 0.000169165 ------------------------------------------------------------------- Cartesian Forces: Max 0.002137280 RMS 0.000300514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002299238 RMS 0.000184903 Search for a saddle point. Step number 38 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 27 33 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03629 -0.00000 0.00149 0.00195 0.00522 Eigenvalues --- 0.00630 0.00819 0.01297 0.01390 0.01482 Eigenvalues --- 0.01587 0.01715 0.01806 0.01896 0.01982 Eigenvalues --- 0.02092 0.02189 0.02261 0.02403 0.02468 Eigenvalues --- 0.02583 0.02598 0.02708 0.02720 0.02857 Eigenvalues --- 0.03145 0.03170 0.03238 0.03704 0.04020 Eigenvalues --- 0.04074 0.04485 0.04894 0.06038 0.07335 Eigenvalues --- 0.07857 0.08460 0.08788 0.08833 0.09044 Eigenvalues --- 0.10163 0.10776 0.10833 0.11087 0.11566 Eigenvalues --- 0.11809 0.11842 0.12105 0.12335 0.12711 Eigenvalues --- 0.13648 0.14737 0.15900 0.17693 0.18214 Eigenvalues --- 0.18572 0.18787 0.19032 0.19172 0.19570 Eigenvalues --- 0.19661 0.20185 0.22213 0.23580 0.23979 Eigenvalues --- 0.24748 0.27120 0.27459 0.29432 0.29710 Eigenvalues --- 0.31367 0.32491 0.32613 0.33003 0.33195 Eigenvalues --- 0.33205 0.33482 0.34002 0.34523 0.34651 Eigenvalues --- 0.34712 0.34923 0.34963 0.35304 0.35314 Eigenvalues --- 0.35631 0.38234 0.38701 0.38815 0.39264 Eigenvalues --- 0.41288 0.42288 0.42475 0.43406 0.44033 Eigenvalues --- 0.45154 0.48005 0.48516 0.48817 0.49478 Eigenvalues --- 0.49527 0.61381 0.91569 1.04484 2.06416 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D8 D16 1 -0.57937 0.51078 0.20463 -0.18935 -0.18338 D12 D49 D47 D11 D15 1 -0.18309 0.17652 -0.17328 0.17284 0.17255 RFO step: Lambda0=2.239858772D-07 Lambda=-4.54269324D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05974399 RMS(Int)= 0.04299756 Iteration 2 RMS(Cart)= 0.02513531 RMS(Int)= 0.01819820 Iteration 3 RMS(Cart)= 0.01837200 RMS(Int)= 0.00135368 Iteration 4 RMS(Cart)= 0.00132383 RMS(Int)= 0.00002671 Iteration 5 RMS(Cart)= 0.00000289 RMS(Int)= 0.00002665 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85017 0.00005 0.00000 0.00148 0.00148 2.85165 R2 2.85241 -0.00010 0.00000 0.00041 0.00041 2.85282 R3 2.06608 0.00007 0.00000 0.00165 0.00165 2.06773 R4 2.05808 0.00002 0.00000 -0.00107 -0.00107 2.05701 R5 2.64416 0.00003 0.00000 0.00014 0.00014 2.64430 R6 2.64950 0.00004 0.00000 0.00023 0.00023 2.64973 R7 2.62008 -0.00000 0.00000 -0.00017 -0.00017 2.61991 R8 2.04701 0.00002 0.00000 0.00040 0.00040 2.04741 R9 2.62829 0.00008 0.00000 0.00028 0.00028 2.62856 R10 2.04113 -0.00001 0.00000 -0.00001 -0.00001 2.04112 R11 2.63267 0.00011 0.00000 0.00092 0.00092 2.63359 R12 2.74836 0.00230 0.00000 0.00264 0.00264 2.75100 R13 2.61677 -0.00003 0.00000 -0.00070 -0.00070 2.61608 R14 2.04157 -0.00001 0.00000 -0.00000 -0.00000 2.04157 R15 2.04711 0.00011 0.00000 0.00265 0.00265 2.04976 R16 2.32714 0.00017 0.00000 0.00314 0.00314 2.33029 R17 2.32650 0.00039 0.00000 0.00351 0.00351 2.33000 R18 2.77882 -0.00001 0.00000 0.00108 0.00108 2.77990 R19 2.01996 0.00001 0.00000 0.00391 0.00388 2.02384 R20 3.91542 -0.00003 0.00000 -0.00671 -0.00671 3.90871 R21 3.95211 -0.00018 0.00000 -0.04357 -0.04365 3.90846 R22 2.63465 0.00004 0.00000 -0.00124 -0.00124 2.63341 R23 2.65206 0.00010 0.00000 -0.00013 -0.00013 2.65193 R24 2.63562 -0.00002 0.00000 0.00005 0.00005 2.63567 R25 2.04603 -0.00001 0.00000 -0.00011 -0.00011 2.04592 R26 2.63404 0.00005 0.00000 0.00028 0.00028 2.63432 R27 2.04259 -0.00001 0.00000 0.00007 0.00007 2.04266 R28 2.64514 -0.00001 0.00000 -0.00090 -0.00090 2.64423 R29 2.58170 0.00006 0.00000 0.00219 0.00219 2.58389 R30 2.61318 0.00006 0.00000 0.00108 0.00108 2.61426 R31 2.04750 0.00000 0.00000 0.00011 0.00011 2.04760 R32 2.04829 0.00000 0.00000 0.00076 0.00076 2.04905 R33 2.69681 -0.00001 0.00000 -0.00104 -0.00104 2.69577 R34 2.05492 -0.00001 0.00000 -0.00001 -0.00001 2.05491 R35 2.06531 0.00006 0.00000 0.00042 0.00042 2.06573 R36 2.06559 -0.00007 0.00000 -0.00010 -0.00010 2.06549 R37 4.19877 0.00012 0.00000 -0.00828 -0.00820 4.19058 R38 1.82255 -0.00010 0.00000 0.00077 0.00077 1.82332 R39 1.82597 0.00019 0.00000 0.00098 0.00098 1.82695 A1 1.99472 0.00016 0.00000 0.00618 0.00618 2.00090 A2 1.89199 -0.00009 0.00000 -0.00254 -0.00253 1.88946 A3 1.90427 0.00004 0.00000 0.00082 0.00082 1.90510 A4 1.88442 -0.00005 0.00000 -0.00327 -0.00327 1.88116 A5 1.90272 -0.00017 0.00000 -0.00281 -0.00281 1.89991 A6 1.88263 0.00011 0.00000 0.00140 0.00139 1.88402 A7 2.10134 0.00009 0.00000 0.00267 0.00267 2.10401 A8 2.11125 -0.00010 0.00000 -0.00300 -0.00301 2.10824 A9 2.07036 0.00001 0.00000 0.00027 0.00027 2.07063 A10 2.11644 0.00000 0.00000 -0.00026 -0.00027 2.11617 A11 2.08772 -0.00002 0.00000 -0.00053 -0.00054 2.08718 A12 2.07903 0.00002 0.00000 0.00078 0.00078 2.07980 A13 2.07192 0.00002 0.00000 -0.00004 -0.00005 2.07187 A14 2.11482 -0.00001 0.00000 0.00034 0.00035 2.11517 A15 2.09644 -0.00000 0.00000 -0.00031 -0.00030 2.09613 A16 2.12000 -0.00005 0.00000 0.00029 0.00028 2.12029 A17 2.08074 0.00002 0.00000 -0.00059 -0.00059 2.08016 A18 2.08244 0.00003 0.00000 0.00030 0.00030 2.08274 A19 2.07708 0.00002 0.00000 -0.00051 -0.00051 2.07657 A20 2.09252 -0.00000 0.00000 -0.00024 -0.00024 2.09228 A21 2.11358 -0.00002 0.00000 0.00073 0.00073 2.11432 A22 2.11056 0.00000 0.00000 0.00027 0.00027 2.11083 A23 2.06676 -0.00002 0.00000 -0.00584 -0.00585 2.06091 A24 2.10585 0.00002 0.00000 0.00554 0.00553 2.11138 A25 2.06773 0.00006 0.00000 -0.00016 -0.00016 2.06757 A26 2.06709 0.00004 0.00000 -0.00035 -0.00035 2.06675 A27 2.14836 -0.00010 0.00000 0.00050 0.00050 2.14887 A28 2.12776 0.00000 0.00000 0.00174 0.00171 2.12947 A29 2.09313 0.00016 0.00000 0.01565 0.01567 2.10879 A30 1.61844 -0.00002 0.00000 -0.02382 -0.02376 1.59467 A31 1.64488 -0.00025 0.00000 -0.00757 -0.00758 1.63730 A32 2.06212 -0.00017 0.00000 -0.01718 -0.01722 2.04490 A33 1.65364 0.00011 0.00000 0.00270 0.00270 1.65634 A34 1.60510 0.00002 0.00000 0.00266 0.00270 1.60780 A35 1.45433 -0.00001 0.00000 0.01176 0.01199 1.46632 A36 2.14077 0.00004 0.00000 0.00270 0.00269 2.14347 A37 2.09066 -0.00004 0.00000 -0.00221 -0.00221 2.08845 A38 2.05175 0.00000 0.00000 -0.00050 -0.00050 2.05125 A39 2.12474 -0.00001 0.00000 0.00008 0.00008 2.12482 A40 2.09658 -0.00000 0.00000 -0.00002 -0.00002 2.09655 A41 2.06187 0.00001 0.00000 -0.00006 -0.00006 2.06181 A42 2.08942 0.00002 0.00000 0.00062 0.00062 2.09004 A43 2.08041 -0.00003 0.00000 -0.00051 -0.00051 2.07989 A44 2.11336 0.00000 0.00000 -0.00011 -0.00011 2.11325 A45 2.08292 0.00001 0.00000 -0.00048 -0.00049 2.08243 A46 2.17550 -0.00000 0.00000 0.00043 0.00043 2.17592 A47 2.02476 -0.00001 0.00000 0.00007 0.00007 2.02483 A48 2.09730 -0.00001 0.00000 -0.00040 -0.00040 2.09690 A49 2.07574 0.00000 0.00000 0.00042 0.00042 2.07616 A50 2.11015 0.00000 0.00000 -0.00003 -0.00003 2.11012 A51 2.12025 -0.00002 0.00000 0.00067 0.00067 2.12091 A52 2.08161 -0.00001 0.00000 0.00073 0.00073 2.08234 A53 2.08132 0.00002 0.00000 -0.00141 -0.00141 2.07991 A54 2.06338 0.00001 0.00000 -0.00080 -0.00080 2.06257 A55 1.84794 -0.00001 0.00000 -0.00026 -0.00026 1.84768 A56 1.94004 -0.00000 0.00000 0.00177 0.00177 1.94181 A57 1.94107 0.00002 0.00000 -0.00073 -0.00073 1.94033 A58 1.91075 0.00004 0.00000 -0.00027 -0.00027 1.91048 A59 1.91050 -0.00005 0.00000 -0.00015 -0.00015 1.91035 A60 1.91236 0.00000 0.00000 -0.00037 -0.00037 1.91199 A61 1.76732 0.00013 0.00000 0.01233 0.01233 1.77966 A62 1.77931 0.00011 0.00000 0.02030 0.02028 1.79958 A63 1.53219 0.00017 0.00000 0.00609 0.00611 1.53830 A64 3.26332 -0.00027 0.00000 -0.03138 -0.03134 3.23197 A65 2.92713 0.00001 0.00000 0.01308 0.01303 2.94015 D1 2.26919 -0.00013 0.00000 0.00598 0.00599 2.27518 D2 -0.89618 -0.00012 0.00000 0.00297 0.00297 -0.89321 D3 -1.91166 -0.00015 0.00000 0.00401 0.00401 -1.90765 D4 1.20616 -0.00013 0.00000 0.00100 0.00100 1.20715 D5 0.13426 -0.00004 0.00000 0.00471 0.00471 0.13897 D6 -3.03111 -0.00003 0.00000 0.00169 0.00169 -3.02942 D7 -3.07803 0.00010 0.00000 0.04507 0.04505 -3.03298 D8 0.04293 -0.00001 0.00000 0.05706 0.05714 0.10007 D9 1.50673 -0.00002 0.00000 0.05675 0.05670 1.56343 D10 -1.42039 -0.00003 0.00000 0.04367 0.04367 -1.37672 D11 1.09862 0.00014 0.00000 0.04666 0.04664 1.14526 D12 -2.06361 0.00004 0.00000 0.05865 0.05873 -2.00488 D13 -0.59981 0.00002 0.00000 0.05834 0.05829 -0.54152 D14 2.75625 0.00001 0.00000 0.04526 0.04526 2.80151 D15 -0.94225 0.00013 0.00000 0.04832 0.04829 -0.89396 D16 2.17871 0.00003 0.00000 0.06031 0.06038 2.23909 D17 -2.64067 0.00001 0.00000 0.05999 0.05994 -2.58073 D18 0.71538 -0.00000 0.00000 0.04692 0.04691 0.76230 D19 3.12048 0.00003 0.00000 0.00063 0.00063 3.12110 D20 -0.02329 -0.00002 0.00000 -0.00641 -0.00641 -0.02970 D21 0.00211 0.00002 0.00000 0.00362 0.00362 0.00573 D22 3.14153 -0.00003 0.00000 -0.00342 -0.00341 3.13812 D23 -3.12254 -0.00001 0.00000 0.00161 0.00160 -3.12095 D24 0.01288 -0.00003 0.00000 -0.00423 -0.00422 0.00867 D25 -0.00432 0.00001 0.00000 -0.00132 -0.00133 -0.00564 D26 3.13111 -0.00002 0.00000 -0.00716 -0.00714 3.12397 D27 0.00218 -0.00005 0.00000 -0.00722 -0.00722 -0.00504 D28 3.14017 -0.00004 0.00000 -0.00825 -0.00825 3.13192 D29 -3.13725 -0.00001 0.00000 -0.00022 -0.00022 -3.13746 D30 0.00074 0.00001 0.00000 -0.00125 -0.00124 -0.00050 D31 -0.00445 0.00006 0.00000 0.00870 0.00870 0.00424 D32 3.13712 0.00006 0.00000 0.01005 0.01005 -3.13602 D33 3.14071 0.00005 0.00000 0.00971 0.00971 -3.13277 D34 -0.00091 0.00005 0.00000 0.01106 0.01106 0.01015 D35 0.00231 -0.00004 0.00000 -0.00650 -0.00650 -0.00418 D36 -3.13626 -0.00003 0.00000 -0.00228 -0.00227 -3.13853 D37 -3.13926 -0.00004 0.00000 -0.00785 -0.00785 3.13608 D38 0.00535 -0.00002 0.00000 -0.00363 -0.00363 0.00173 D39 -0.02034 0.00003 0.00000 0.02946 0.02946 0.00912 D40 3.12119 0.00006 0.00000 0.02974 0.02974 -3.13225 D41 3.12123 0.00003 0.00000 0.03078 0.03078 -3.13117 D42 -0.02043 0.00006 0.00000 0.03107 0.03107 0.01064 D43 0.00215 0.00001 0.00000 0.00273 0.00273 0.00488 D44 -3.13314 0.00003 0.00000 0.00874 0.00876 -3.12438 D45 3.14069 -0.00001 0.00000 -0.00155 -0.00155 3.13914 D46 0.00540 0.00002 0.00000 0.00446 0.00448 0.00988 D47 -0.02080 -0.00012 0.00000 0.01798 0.01794 -0.00286 D48 3.12285 -0.00010 0.00000 0.02194 0.02190 -3.13844 D49 3.14108 -0.00002 0.00000 0.00583 0.00590 -3.13621 D50 0.00154 -0.00000 0.00000 0.00979 0.00987 0.01140 D51 1.65821 -0.00007 0.00000 -0.00833 -0.00832 1.64989 D52 -1.48133 -0.00005 0.00000 -0.00436 -0.00436 -1.48568 D53 -1.70042 0.00016 0.00000 0.02507 0.02503 -1.67539 D54 1.44323 0.00018 0.00000 0.02904 0.02899 1.47222 D55 2.57444 0.00016 0.00000 0.53620 0.53628 3.11071 D56 0.43914 0.00015 0.00000 0.53722 0.53721 0.97635 D57 -1.61747 0.00033 0.00000 0.55439 0.55432 -1.06315 D58 1.00981 0.00004 0.00000 0.04281 0.04283 1.05263 D59 -3.14053 0.00002 0.00000 0.04419 0.04417 -3.09636 D60 -3.13615 0.00001 0.00000 0.00451 0.00452 -3.13164 D61 0.00294 0.00001 0.00000 0.00334 0.00335 0.00629 D62 0.00343 -0.00001 0.00000 0.00063 0.00063 0.00406 D63 -3.14066 -0.00001 0.00000 -0.00054 -0.00054 -3.14120 D64 3.13457 -0.00002 0.00000 -0.00447 -0.00446 3.13011 D65 -0.00856 -0.00002 0.00000 -0.00922 -0.00921 -0.01777 D66 -0.00508 0.00000 0.00000 -0.00071 -0.00071 -0.00578 D67 3.13498 -0.00000 0.00000 -0.00546 -0.00546 3.12952 D68 -0.00001 -0.00000 0.00000 0.00017 0.00018 0.00016 D69 -3.14109 -0.00001 0.00000 -0.00134 -0.00134 3.14076 D70 -3.13915 -0.00000 0.00000 0.00132 0.00132 -3.13783 D71 0.00296 -0.00001 0.00000 -0.00019 -0.00019 0.00277 D72 -0.00190 0.00002 0.00000 -0.00092 -0.00092 -0.00282 D73 -3.13878 -0.00001 0.00000 -0.00638 -0.00638 3.13803 D74 3.13917 0.00003 0.00000 0.00062 0.00062 3.13979 D75 0.00228 -0.00000 0.00000 -0.00483 -0.00483 -0.00255 D76 0.00028 -0.00003 0.00000 0.00085 0.00085 0.00114 D77 -3.13863 -0.00001 0.00000 0.00224 0.00224 -3.13639 D78 3.13757 0.00000 0.00000 0.00585 0.00585 -3.13977 D79 -0.00135 0.00002 0.00000 0.00723 0.00723 0.00588 D80 -0.03237 0.00028 0.00000 0.05409 0.05409 0.02172 D81 3.11379 0.00024 0.00000 0.04880 0.04880 -3.12059 D82 0.00330 0.00002 0.00000 -0.00003 -0.00003 0.00327 D83 -3.13677 0.00002 0.00000 0.00472 0.00472 -3.13205 D84 -3.14103 -0.00000 0.00000 -0.00144 -0.00144 3.14072 D85 0.00210 0.00000 0.00000 0.00331 0.00331 0.00540 D86 -3.12938 0.00000 0.00000 0.00184 0.00184 -3.12754 D87 -1.05586 0.00004 0.00000 0.00231 0.00231 -1.05355 D88 1.08004 0.00006 0.00000 0.00257 0.00257 1.08260 D89 -2.10068 0.00009 0.00000 -0.03156 -0.03157 -2.13225 Item Value Threshold Converged? Maximum Force 0.002299 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.604085 0.001800 NO RMS Displacement 0.081882 0.001200 NO Predicted change in Energy=-4.404194D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045282 0.013978 -0.028305 2 6 0 0.077553 -0.007380 1.480228 3 6 0 1.177039 0.508141 2.175512 4 6 0 1.211376 0.517780 3.561452 5 6 0 0.122414 0.007422 4.260387 6 6 0 -0.988414 -0.512446 3.598556 7 6 0 -1.004548 -0.513664 2.214283 8 1 0 -1.859129 -0.895737 1.666321 9 1 0 -1.821307 -0.899650 4.167348 10 7 0 0.144542 0.018871 5.715939 11 8 0 1.130540 0.492772 6.285014 12 8 0 -0.823818 -0.446165 6.321141 13 1 0 2.064322 0.907839 4.097164 14 1 0 2.022928 0.900312 1.623680 15 6 0 -0.311984 -1.305447 -0.669016 16 6 0 -0.260196 -1.504294 -2.125652 17 6 0 0.115840 -0.497178 -3.012370 18 6 0 0.145918 -0.706827 -4.390931 19 6 0 -0.207234 -1.951822 -4.909163 20 6 0 -0.584479 -2.976254 -4.033849 21 6 0 -0.606592 -2.750903 -2.669100 22 1 0 -0.892797 -3.558564 -2.004649 23 1 0 -0.853140 -3.943104 -4.442618 24 8 0 -0.217347 -2.265978 -6.239880 25 6 0 0.184527 -1.263421 -7.171757 26 1 0 0.087751 -1.716211 -8.155665 27 1 0 -0.461409 -0.383669 -7.110545 28 1 0 1.223612 -0.966312 -7.008342 29 1 0 0.443427 0.104094 -5.040778 30 1 0 0.391766 0.480726 -2.638587 31 1 0 -0.608596 -2.143228 -0.071416 32 1 0 -0.698492 0.751441 -0.344870 33 1 0 1.016006 0.335035 -0.401798 34 8 0 -2.326274 -0.837401 -0.626050 35 1 0 -2.720220 -1.609834 -1.049255 36 8 0 1.581530 -2.098181 -0.416205 37 1 0 1.700374 -2.080448 0.543078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509030 0.000000 3 C 2.526239 1.399304 0.000000 4 C 3.807880 2.427518 1.386399 0.000000 5 C 4.289391 2.780560 2.389489 1.390976 0.000000 6 C 3.807857 2.424601 2.784931 2.429367 1.393636 7 C 2.531749 1.402178 2.409339 2.790890 2.393349 8 H 2.706680 2.138818 3.383558 3.875249 3.386944 9 H 4.682133 3.409168 3.865147 3.401968 2.146972 10 N 5.745104 4.236322 3.720223 2.455374 1.455765 11 O 6.423786 4.944179 4.109794 2.724876 2.313222 12 O 6.425148 4.943626 4.701103 3.561894 2.312531 13 H 4.679210 3.410752 2.154014 1.080115 2.146718 14 H 2.725018 2.151503 1.083441 2.135394 3.370672 15 C 1.509647 2.540860 3.687497 4.851974 5.119702 16 C 2.607169 3.918826 4.961407 6.212686 6.573673 17 C 3.028350 4.519381 5.389892 6.741326 7.290244 18 C 4.422917 5.913071 6.757036 8.116358 8.680784 19 C 5.267912 6.684779 7.626287 8.936594 9.382321 20 C 5.038101 6.297424 7.334857 8.551139 8.842871 21 C 3.878570 5.021145 6.105160 7.266986 7.493837 22 H 4.189151 5.069207 6.188382 7.212879 7.279945 23 H 5.995984 7.171905 8.230119 9.392915 9.607323 24 O 6.621996 8.049118 8.969887 10.288667 10.748925 25 C 7.258102 8.743336 9.565300 10.928352 11.502731 26 H 8.309593 9.786248 10.623912 11.980989 12.535169 27 H 7.111468 8.615884 9.471573 10.839850 11.392625 28 H 7.146352 8.619097 9.301579 10.673483 11.364201 29 H 5.029067 6.532213 7.264729 8.646343 9.307205 30 H 2.674225 4.159521 4.877803 6.254089 6.920435 31 H 2.254541 2.727682 3.907293 4.857057 4.891236 32 H 1.094195 2.123450 3.151054 4.354486 4.736649 33 H 1.088522 2.130719 2.588131 3.972268 4.758340 34 O 2.589676 3.302079 4.683208 5.646827 5.530557 35 H 3.365576 4.098009 5.483938 6.422057 6.236055 36 O 2.640406 3.198415 3.697773 4.775146 5.332269 37 H 2.729914 2.794532 3.104757 4.012542 4.546157 6 7 8 9 10 6 C 0.000000 7 C 1.384368 0.000000 8 H 2.153738 1.084689 0.000000 9 H 1.080352 2.151869 2.501316 0.000000 10 N 2.459512 3.723654 4.609839 2.665779 0.000000 11 O 3.566158 4.705568 5.674364 3.890598 1.233134 12 O 2.728361 4.111387 4.789711 2.416497 1.232984 13 H 3.403677 3.870901 4.955336 4.286030 2.663879 14 H 3.868359 3.393192 4.277613 4.948560 4.588231 15 C 4.393015 3.069198 2.831134 5.082631 6.536810 16 C 5.854966 4.513363 4.160047 6.511875 7.998400 17 C 6.702534 5.345413 5.094065 7.447340 8.743598 18 C 8.071952 6.707439 6.383276 8.783581 10.132891 19 C 8.663909 7.310778 6.861563 9.278757 10.812038 20 C 8.030387 6.729038 6.200421 8.549950 10.225488 21 C 6.666333 5.386189 4.879177 7.186076 8.862547 22 H 6.378392 5.204161 4.636860 6.784210 8.572141 23 H 8.743466 7.489881 6.900550 9.183217 10.949379 24 O 10.023185 8.669669 8.190300 10.618377 12.177565 25 C 10.859991 9.490721 9.078730 11.520894 12.951393 26 H 11.864607 10.496431 10.046638 12.496716 13.979812 27 H 10.722834 9.341537 8.902203 11.371298 12.847098 28 H 10.844600 9.498758 9.206414 11.583265 12.807901 29 H 8.778860 7.423891 7.161466 9.535517 10.761206 30 H 6.464770 5.146732 5.049100 7.288613 8.370935 31 H 4.033908 2.834904 2.477861 4.580860 6.223775 32 H 4.151154 2.871137 2.846957 4.934261 6.162855 33 H 4.553982 3.412742 3.749442 5.518322 6.187577 34 O 4.443282 3.149485 2.340212 4.820324 6.859953 35 H 5.079917 3.846530 2.936965 5.340913 7.525118 36 O 5.023691 4.014718 4.197727 5.833072 6.644549 37 H 4.361669 3.544621 3.916028 5.189591 5.795364 11 12 13 14 15 11 O 0.000000 12 O 2.168507 0.000000 13 H 2.414729 3.888541 0.000000 14 H 4.763453 5.655361 2.473842 0.000000 15 C 7.326186 7.061348 5.767317 3.946345 0.000000 16 C 8.755668 8.531449 7.067193 5.005224 1.471058 17 C 9.404838 9.380831 7.504407 5.204125 2.515480 18 C 10.788157 10.759035 8.850717 6.502431 3.797456 19 C 11.535826 11.347550 9.718619 7.469024 4.290410 20 C 11.020633 10.662291 9.392321 7.337163 3.766689 21 C 9.680662 9.283503 8.142635 6.218818 2.485251 22 H 9.445938 8.888789 8.119448 6.445758 2.682871 23 H 11.776845 11.317595 10.245541 8.278310 4.635748 24 O 12.895754 12.706642 11.051407 8.768112 5.653857 25 C 13.603817 13.555182 11.629127 9.242357 6.521804 26 H 14.645826 14.560971 12.685594 10.306633 7.508557 27 H 13.518264 13.436720 11.561144 9.170999 6.508863 28 H 13.373515 13.495838 11.293871 8.867637 6.531472 29 H 11.353271 11.445606 9.315326 6.895200 4.655078 30 H 8.954138 9.089197 6.953432 4.582975 2.750435 31 H 7.097697 6.617487 5.816405 4.365937 1.070972 32 H 6.882415 6.773896 5.233476 3.362064 2.117841 33 H 6.689652 7.013781 4.654861 2.331520 2.127474 34 O 7.841028 7.118560 6.680714 5.195814 2.068400 35 H 8.546391 7.698909 7.464325 5.995237 2.456997 36 O 7.198803 7.342117 5.444240 3.653344 2.068269 37 H 6.317911 6.513711 4.657665 3.186953 2.473739 16 17 18 19 20 16 C 0.000000 17 C 1.393540 0.000000 18 C 2.435646 1.394736 0.000000 19 C 2.819755 2.412092 1.394020 0.000000 20 C 2.431674 2.771224 2.410661 1.399267 0.000000 21 C 1.403339 2.391447 2.776549 2.411617 1.383406 22 H 2.152871 3.377120 3.860788 3.389368 2.133494 23 H 3.415803 3.854730 3.387371 2.144776 1.083546 24 O 4.184360 3.695468 2.445715 1.367335 2.346455 25 C 5.071387 4.229935 2.836244 2.397229 3.656724 26 H 6.043759 5.285860 3.898135 3.268380 4.362221 27 H 5.113262 4.140186 2.805276 2.714736 4.025258 28 H 5.131449 4.173133 2.842463 2.724905 4.019536 29 H 3.402933 2.140859 1.080927 2.160433 3.399859 30 H 2.151385 1.082656 2.131064 3.381065 3.853637 31 H 2.179336 3.447245 4.614190 4.858139 4.049121 32 H 2.907168 3.055772 4.382942 5.327450 5.245691 33 H 2.825508 2.884088 4.213753 5.200228 5.168944 34 O 2.638605 3.431356 4.505899 4.906865 4.384249 35 H 2.687283 3.624233 4.494104 4.618543 3.916158 36 O 2.582028 3.384011 4.449191 4.838158 4.306966 37 H 3.361236 4.202226 5.352347 5.777754 5.193389 21 22 23 24 25 21 C 0.000000 22 H 1.084309 0.000000 23 H 2.151162 2.468428 0.000000 24 O 3.624518 4.479307 2.539121 0.000000 25 C 4.807535 5.755633 3.963036 1.426540 0.000000 26 H 5.626286 6.495440 4.430694 2.016324 1.087409 27 H 5.035008 6.027954 4.465520 2.088232 1.093135 28 H 5.036212 6.019626 4.444900 2.087110 1.093012 29 H 3.857253 4.941522 4.291701 2.737099 2.545231 30 H 3.382466 4.285773 4.937063 4.569979 4.861546 31 H 2.667814 2.412744 4.733578 6.182078 7.198468 32 H 4.204391 4.622637 6.233314 6.639838 7.172571 33 H 4.158906 4.623070 6.174497 6.509196 7.005624 34 O 3.285248 3.370479 5.136313 6.164698 7.023668 35 H 2.897130 2.837218 4.521620 5.799783 6.785469 36 O 3.207719 3.283012 5.054044 6.097483 6.948808 37 H 4.011196 3.924319 5.903142 7.051283 7.904683 26 27 28 29 30 26 H 0.000000 27 H 1.780315 0.000000 28 H 1.780134 1.785837 0.000000 29 H 3.625264 2.310969 2.371870 0.000000 30 H 5.946184 4.633950 4.677675 2.432085 0.000000 31 H 8.125412 7.257207 7.270699 5.554436 3.804764 32 H 8.228973 6.864331 7.144719 4.875918 2.554033 33 H 8.074139 6.906995 6.736693 4.679884 2.326828 34 O 7.955811 6.762565 7.304243 5.295987 3.629809 35 H 7.641798 6.583688 7.174863 5.373869 4.071962 36 O 7.891548 7.206063 6.698172 5.247092 3.606284 37 H 8.854454 8.132055 7.648042 6.126303 4.288947 31 32 33 34 35 31 H 0.000000 32 H 2.908946 0.000000 33 H 2.981656 1.765258 0.000000 34 O 2.227829 2.291977 3.549047 0.000000 35 H 2.387391 3.187344 4.261584 0.964857 0.000000 36 O 2.217557 3.650196 2.498112 4.111513 4.375419 37 H 2.390165 3.816098 2.682481 4.373319 4.722145 36 37 36 O 0.000000 37 H 0.966779 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.221395 -0.513678 -0.699767 2 6 0 1.702732 -0.362417 -0.454958 3 6 0 2.511145 -1.488882 -0.266287 4 6 0 3.877407 -1.367913 -0.064308 5 6 0 4.441889 -0.096642 -0.057593 6 6 0 3.665276 1.045540 -0.243374 7 6 0 2.302693 0.904871 -0.443506 8 1 0 1.670210 1.770725 -0.607254 9 1 0 4.131233 2.020216 -0.236172 10 7 0 5.876586 0.041932 0.146596 11 8 0 6.550040 -0.979879 0.298198 12 8 0 6.360512 1.175901 0.159939 13 1 0 4.499198 -2.237510 0.090049 14 1 0 2.063144 -2.475357 -0.269068 15 6 0 -0.652746 0.353316 0.173864 16 6 0 -2.119355 0.239188 0.167074 17 6 0 -2.802503 -0.667135 -0.641529 18 6 0 -4.194866 -0.748423 -0.638686 19 6 0 -4.935243 0.093349 0.189901 20 6 0 -4.266408 1.007678 1.011248 21 6 0 -2.884620 1.073001 0.996824 22 1 0 -2.382202 1.781194 1.646258 23 1 0 -4.847421 1.655799 1.656564 24 8 0 -6.300206 0.102174 0.269913 25 6 0 -7.027805 -0.829597 -0.528473 26 1 0 -8.078676 -0.640339 -0.322778 27 1 0 -6.831851 -0.677207 -1.593050 28 1 0 -6.783052 -1.859223 -0.255265 29 1 0 -4.681997 -1.466389 -1.283380 30 1 0 -2.253739 -1.330775 -1.297718 31 1 0 -0.221731 1.077405 0.834850 32 1 0 0.017592 -0.250670 -1.742147 33 1 0 -0.059919 -1.555277 -0.555501 34 8 0 -0.588948 1.893423 -1.205368 35 1 0 -1.153639 2.556846 -0.790708 36 8 0 -0.486543 -0.893884 1.815389 37 1 0 0.463958 -0.898381 1.991997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1810429 0.0973319 0.0950035 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.0617149245 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.12D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.01D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999868 0.016258 -0.000152 0.000159 Ang= 1.86 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23789568. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 509. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1677 312. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 509. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2620 2491. Error on total polarization charges = 0.02535 SCF Done: E(RB3LYP) = -1012.37321563 A.U. after 14 cycles NFock= 14 Conv=0.86D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000746760 0.000137102 -0.000005321 2 6 -0.000413531 -0.000142805 -0.000320184 3 6 0.000329830 -0.000704492 -0.000410079 4 6 -0.000222131 0.000258360 0.000062381 5 6 -0.000012293 -0.000158913 -0.001270611 6 6 -0.000051871 0.000254631 0.000232752 7 6 -0.000082152 -0.000120430 -0.000415971 8 1 0.000499347 0.000182423 0.000343823 9 1 -0.000016535 -0.000002111 -0.000004309 10 7 0.000188123 -0.000283650 0.002664219 11 8 -0.001889528 -0.000880274 -0.000741850 12 8 0.001764053 0.000930076 -0.000770790 13 1 -0.000088621 0.000221907 -0.000022729 14 1 -0.000059601 -0.000034202 0.000091126 15 6 0.000858441 -0.001578237 0.000969366 16 6 -0.001057826 0.000225517 -0.000376600 17 6 0.000061538 -0.000106526 0.000142996 18 6 0.000043671 -0.000104523 -0.000283952 19 6 -0.000005425 0.000224119 -0.000169284 20 6 0.000021503 -0.000075686 0.000475518 21 6 0.000691020 -0.000021969 -0.000236239 22 1 -0.000184955 0.000153897 -0.000069343 23 1 -0.000023989 0.000017749 0.000004172 24 8 0.000062176 0.000048120 0.000362769 25 6 -0.000163268 0.000124321 -0.000131613 26 1 0.000015090 0.000032717 -0.000059904 27 1 0.000007689 -0.000155639 -0.000144697 28 1 0.000038429 0.000093185 0.000151222 29 1 0.000053953 -0.000023555 -0.000024553 30 1 -0.000017708 0.000058421 -0.000002953 31 1 0.000237587 0.001643635 0.000845564 32 1 0.000388839 0.000069926 -0.000008569 33 1 0.000019994 0.000329047 0.000151884 34 8 -0.000139973 -0.000028190 0.000336906 35 1 -0.000271122 -0.000141737 -0.000796935 36 8 0.000609926 -0.000693448 -0.000289638 37 1 -0.000443922 0.000251234 -0.000278574 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664219 RMS 0.000549977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002191162 RMS 0.000337134 Search for a saddle point. Step number 39 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 32 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03646 -0.00011 0.00108 0.00223 0.00527 Eigenvalues --- 0.00635 0.00813 0.01295 0.01383 0.01480 Eigenvalues --- 0.01590 0.01715 0.01808 0.01896 0.01991 Eigenvalues --- 0.02092 0.02189 0.02263 0.02403 0.02467 Eigenvalues --- 0.02582 0.02596 0.02708 0.02718 0.02857 Eigenvalues --- 0.03145 0.03162 0.03221 0.03694 0.03985 Eigenvalues --- 0.04034 0.04491 0.04889 0.06037 0.07333 Eigenvalues --- 0.07833 0.08458 0.08784 0.08828 0.09038 Eigenvalues --- 0.10158 0.10775 0.10834 0.11087 0.11566 Eigenvalues --- 0.11809 0.11841 0.12102 0.12333 0.12711 Eigenvalues --- 0.13648 0.14737 0.15898 0.17693 0.18214 Eigenvalues --- 0.18571 0.18786 0.19032 0.19171 0.19568 Eigenvalues --- 0.19663 0.20184 0.22213 0.23584 0.23979 Eigenvalues --- 0.24775 0.27120 0.27458 0.29432 0.29710 Eigenvalues --- 0.31366 0.32489 0.32594 0.32964 0.33192 Eigenvalues --- 0.33204 0.33478 0.34002 0.34523 0.34655 Eigenvalues --- 0.34712 0.34923 0.34963 0.35304 0.35314 Eigenvalues --- 0.35631 0.38243 0.38706 0.38816 0.39264 Eigenvalues --- 0.41288 0.42335 0.42497 0.43406 0.44033 Eigenvalues --- 0.45155 0.48004 0.48588 0.48829 0.49479 Eigenvalues --- 0.49526 0.61432 0.91571 1.04459 2.06421 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D8 D12 1 -0.57922 0.50955 0.19895 -0.19199 -0.18621 D16 D47 D15 D11 D49 1 -0.18620 -0.17465 0.17207 0.17206 0.17113 RFO step: Lambda0=1.319550447D-06 Lambda=-4.69767699D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10547609 RMS(Int)= 0.04305906 Iteration 2 RMS(Cart)= 0.02757980 RMS(Int)= 0.01711850 Iteration 3 RMS(Cart)= 0.01762950 RMS(Int)= 0.00183361 Iteration 4 RMS(Cart)= 0.00125484 RMS(Int)= 0.00132757 Iteration 5 RMS(Cart)= 0.00000309 RMS(Int)= 0.00132757 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00132757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85165 -0.00056 0.00000 -0.00092 -0.00092 2.85073 R2 2.85282 -0.00021 0.00000 0.00106 0.00106 2.85388 R3 2.06773 -0.00022 0.00000 -0.00212 -0.00212 2.06561 R4 2.05701 0.00006 0.00000 0.00184 0.00184 2.05884 R5 2.64430 -0.00021 0.00000 -0.00132 -0.00132 2.64298 R6 2.64973 -0.00025 0.00000 0.00034 0.00035 2.65008 R7 2.61991 0.00007 0.00000 0.00209 0.00208 2.62200 R8 2.04741 -0.00010 0.00000 -0.00006 -0.00006 2.04735 R9 2.62856 -0.00001 0.00000 -0.00171 -0.00172 2.62684 R10 2.04112 -0.00000 0.00000 -0.00016 -0.00016 2.04097 R11 2.63359 -0.00021 0.00000 0.00053 0.00053 2.63412 R12 2.75100 0.00115 0.00000 -0.00365 -0.00365 2.74734 R13 2.61608 0.00007 0.00000 -0.00051 -0.00051 2.61557 R14 2.04157 0.00001 0.00000 0.00011 0.00011 2.04167 R15 2.04976 -0.00063 0.00000 -0.00004 -0.00004 2.04972 R16 2.33029 -0.00219 0.00000 0.00865 0.00865 2.33893 R17 2.33000 -0.00212 0.00000 -0.01526 -0.01526 2.31474 R18 2.77990 0.00028 0.00000 -0.00154 -0.00154 2.77836 R19 2.02384 -0.00093 0.00000 -0.00740 -0.00745 2.01640 R20 3.90871 0.00035 0.00000 0.04119 0.04119 3.94990 R21 3.90846 0.00032 0.00000 -0.00051 -0.00071 3.90775 R22 2.63341 0.00007 0.00000 0.00201 0.00201 2.63542 R23 2.65193 -0.00031 0.00000 -0.00037 -0.00037 2.65156 R24 2.63567 0.00013 0.00000 -0.00194 -0.00194 2.63373 R25 2.04592 0.00005 0.00000 0.00014 0.00014 2.04607 R26 2.63432 -0.00025 0.00000 0.00139 0.00139 2.63570 R27 2.04266 0.00001 0.00000 -0.00007 -0.00007 2.04259 R28 2.64423 0.00019 0.00000 -0.00084 -0.00084 2.64339 R29 2.58389 -0.00020 0.00000 -0.00127 -0.00127 2.58262 R30 2.61426 -0.00034 0.00000 0.00094 0.00094 2.61520 R31 2.04760 -0.00001 0.00000 -0.00011 -0.00011 2.04750 R32 2.04905 -0.00011 0.00000 -0.00022 -0.00022 2.04883 R33 2.69577 0.00015 0.00000 0.00078 0.00078 2.69655 R34 2.05491 0.00004 0.00000 -0.00001 -0.00001 2.05490 R35 2.06573 -0.00014 0.00000 -0.00021 -0.00021 2.06551 R36 2.06549 0.00008 0.00000 -0.00006 -0.00006 2.06543 R37 4.19058 -0.00004 0.00000 -0.00968 -0.00947 4.18110 R38 1.82332 0.00057 0.00000 -0.00035 -0.00035 1.82297 R39 1.82695 -0.00033 0.00000 -0.00082 -0.00082 1.82612 A1 2.00090 -0.00095 0.00000 -0.01146 -0.01146 1.98944 A2 1.88946 0.00030 0.00000 0.00702 0.00701 1.89646 A3 1.90510 0.00010 0.00000 0.00439 0.00437 1.90947 A4 1.88116 0.00045 0.00000 0.00078 0.00080 1.88196 A5 1.89991 0.00043 0.00000 0.00131 0.00131 1.90122 A6 1.88402 -0.00031 0.00000 -0.00167 -0.00168 1.88234 A7 2.10401 -0.00028 0.00000 0.00422 0.00418 2.10819 A8 2.10824 0.00027 0.00000 -0.00604 -0.00608 2.10216 A9 2.07063 0.00001 0.00000 0.00214 0.00213 2.07276 A10 2.11617 -0.00005 0.00000 -0.00162 -0.00162 2.11455 A11 2.08718 0.00007 0.00000 0.00209 0.00208 2.08926 A12 2.07980 -0.00002 0.00000 -0.00042 -0.00043 2.07937 A13 2.07187 0.00003 0.00000 0.00005 0.00004 2.07192 A14 2.11517 -0.00004 0.00000 -0.00037 -0.00036 2.11480 A15 2.09613 0.00001 0.00000 0.00032 0.00032 2.09646 A16 2.12029 -0.00002 0.00000 0.00073 0.00072 2.12100 A17 2.08016 0.00009 0.00000 0.00001 0.00001 2.08017 A18 2.08274 -0.00007 0.00000 -0.00073 -0.00073 2.08201 A19 2.07657 -0.00007 0.00000 0.00008 0.00008 2.07664 A20 2.09228 0.00005 0.00000 0.00009 0.00009 2.09237 A21 2.11432 0.00002 0.00000 -0.00014 -0.00015 2.11417 A22 2.11083 0.00011 0.00000 -0.00135 -0.00136 2.10946 A23 2.06091 -0.00002 0.00000 -0.00185 -0.00189 2.05902 A24 2.11138 -0.00008 0.00000 0.00336 0.00332 2.11470 A25 2.06757 0.00023 0.00000 -0.00137 -0.00137 2.06620 A26 2.06675 0.00024 0.00000 0.00275 0.00275 2.06949 A27 2.14887 -0.00047 0.00000 -0.00138 -0.00138 2.14749 A28 2.12947 -0.00014 0.00000 -0.00088 -0.00092 2.12855 A29 2.10879 -0.00082 0.00000 -0.01397 -0.01500 2.09380 A30 1.59467 0.00031 0.00000 0.00190 0.00180 1.59648 A31 1.63730 0.00039 0.00000 0.02700 0.02719 1.66448 A32 2.04490 0.00096 0.00000 0.01499 0.01588 2.06078 A33 1.65634 -0.00045 0.00000 -0.00727 -0.00718 1.64916 A34 1.60780 -0.00025 0.00000 -0.00679 -0.00687 1.60093 A35 1.46632 -0.00003 0.00000 -0.01288 -0.01279 1.45353 A36 2.14347 -0.00020 0.00000 0.00097 0.00097 2.14444 A37 2.08845 0.00023 0.00000 -0.00178 -0.00178 2.08667 A38 2.05125 -0.00003 0.00000 0.00082 0.00082 2.05207 A39 2.12482 0.00006 0.00000 -0.00055 -0.00055 2.12427 A40 2.09655 -0.00001 0.00000 -0.00005 -0.00005 2.09650 A41 2.06181 -0.00005 0.00000 0.00059 0.00059 2.06240 A42 2.09004 -0.00014 0.00000 -0.00002 -0.00003 2.09001 A43 2.07989 0.00010 0.00000 0.00031 0.00031 2.08020 A44 2.11325 0.00004 0.00000 -0.00028 -0.00028 2.11297 A45 2.08243 0.00000 0.00000 0.00052 0.00052 2.08295 A46 2.17592 -0.00002 0.00000 -0.00115 -0.00115 2.17477 A47 2.02483 0.00002 0.00000 0.00064 0.00064 2.02547 A48 2.09690 0.00006 0.00000 0.00002 0.00002 2.09691 A49 2.07616 -0.00003 0.00000 -0.00003 -0.00003 2.07613 A50 2.11012 -0.00003 0.00000 0.00003 0.00002 2.11014 A51 2.12091 0.00005 0.00000 -0.00081 -0.00082 2.12010 A52 2.08234 -0.00004 0.00000 -0.00002 -0.00003 2.08231 A53 2.07991 -0.00001 0.00000 0.00087 0.00086 2.08078 A54 2.06257 0.00014 0.00000 0.00079 0.00079 2.06337 A55 1.84768 0.00009 0.00000 -0.00002 -0.00002 1.84765 A56 1.94181 0.00004 0.00000 -0.00094 -0.00094 1.94086 A57 1.94033 -0.00009 0.00000 0.00052 0.00052 1.94085 A58 1.91048 -0.00011 0.00000 0.00049 0.00049 1.91097 A59 1.91035 0.00007 0.00000 -0.00042 -0.00042 1.90994 A60 1.91199 0.00001 0.00000 0.00037 0.00037 1.91236 A61 1.77966 0.00018 0.00000 -0.01280 -0.01280 1.76685 A62 1.79958 -0.00050 0.00000 -0.01187 -0.02466 1.77492 A63 1.53830 -0.00056 0.00000 0.21367 0.22615 1.76444 A64 3.23197 0.00070 0.00000 0.02890 0.02899 3.26096 A65 2.94015 0.00042 0.00000 -0.00145 -0.00152 2.93864 D1 2.27518 -0.00018 0.00000 -0.13929 -0.13928 2.13590 D2 -0.89321 -0.00012 0.00000 -0.12527 -0.12527 -1.01848 D3 -1.90765 -0.00001 0.00000 -0.14066 -0.14067 -2.04832 D4 1.20715 0.00005 0.00000 -0.12664 -0.12667 1.08048 D5 0.13897 -0.00016 0.00000 -0.13630 -0.13628 0.00268 D6 -3.02942 -0.00009 0.00000 -0.12228 -0.12227 3.13149 D7 -3.03298 -0.00001 0.00000 -0.02569 -0.02563 -3.05861 D8 0.10007 0.00016 0.00000 -0.00489 -0.00504 0.09503 D9 1.56343 0.00034 0.00000 -0.01820 -0.01819 1.54524 D10 -1.37672 -0.00008 0.00000 -0.01675 -0.01667 -1.39340 D11 1.14526 -0.00010 0.00000 -0.02782 -0.02777 1.11749 D12 -2.00488 0.00006 0.00000 -0.00703 -0.00718 -2.01206 D13 -0.54152 0.00025 0.00000 -0.02034 -0.02033 -0.56184 D14 2.80151 -0.00017 0.00000 -0.01889 -0.01881 2.78270 D15 -0.89396 -0.00021 0.00000 -0.02697 -0.02691 -0.92087 D16 2.23909 -0.00005 0.00000 -0.00618 -0.00632 2.23277 D17 -2.58073 0.00013 0.00000 -0.01949 -0.01947 -2.60020 D18 0.76230 -0.00028 0.00000 -0.01804 -0.01795 0.74434 D19 3.12110 -0.00008 0.00000 0.01578 0.01582 3.13692 D20 -0.02970 0.00006 0.00000 0.02162 0.02166 -0.00804 D21 0.00573 -0.00014 0.00000 0.00218 0.00217 0.00790 D22 3.13812 -0.00000 0.00000 0.00802 0.00801 -3.13706 D23 -3.12095 -0.00001 0.00000 -0.01680 -0.01676 -3.13771 D24 0.00867 -0.00000 0.00000 -0.00267 -0.00267 0.00600 D25 -0.00564 0.00004 0.00000 -0.00301 -0.00300 -0.00864 D26 3.12397 0.00006 0.00000 0.01112 0.01110 3.13506 D27 -0.00504 0.00021 0.00000 0.00355 0.00356 -0.00148 D28 3.13192 0.00015 0.00000 0.00467 0.00467 3.13659 D29 -3.13746 0.00007 0.00000 -0.00228 -0.00226 -3.13972 D30 -0.00050 0.00001 0.00000 -0.00116 -0.00115 -0.00165 D31 0.00424 -0.00018 0.00000 -0.00869 -0.00869 -0.00445 D32 -3.13602 -0.00019 0.00000 -0.00993 -0.00993 3.13723 D33 -3.13277 -0.00012 0.00000 -0.00980 -0.00979 3.14063 D34 0.01015 -0.00013 0.00000 -0.01103 -0.01103 -0.00087 D35 -0.00418 0.00009 0.00000 0.00791 0.00790 0.00372 D36 -3.13853 0.00003 0.00000 0.00359 0.00359 -3.13495 D37 3.13608 0.00009 0.00000 0.00915 0.00914 -3.13797 D38 0.00173 0.00004 0.00000 0.00483 0.00483 0.00655 D39 0.00912 0.00003 0.00000 -0.00355 -0.00355 0.00557 D40 -3.13225 -0.00008 0.00000 -0.00303 -0.00303 -3.13528 D41 -3.13117 0.00002 0.00000 -0.00476 -0.00476 -3.13593 D42 0.01064 -0.00008 0.00000 -0.00423 -0.00424 0.00640 D43 0.00488 -0.00002 0.00000 -0.00193 -0.00193 0.00296 D44 -3.12438 -0.00003 0.00000 -0.01643 -0.01644 -3.14082 D45 3.13914 0.00004 0.00000 0.00244 0.00245 3.14159 D46 0.00988 0.00002 0.00000 -0.01206 -0.01207 -0.00219 D47 -0.00286 0.00008 0.00000 -0.01436 -0.01427 -0.01713 D48 -3.13844 -0.00007 0.00000 -0.01792 -0.01783 3.12692 D49 -3.13621 -0.00007 0.00000 -0.03430 -0.03435 3.11263 D50 0.01140 -0.00022 0.00000 -0.03785 -0.03790 -0.02650 D51 1.64989 0.00015 0.00000 -0.01684 -0.01680 1.63309 D52 -1.48568 -0.00001 0.00000 -0.02039 -0.02036 -1.50604 D53 -1.67539 -0.00020 0.00000 -0.04194 -0.04201 -1.71740 D54 1.47222 -0.00036 0.00000 -0.04549 -0.04556 1.42665 D55 3.11071 -0.00013 0.00000 -0.18566 -0.18533 2.92538 D56 0.97635 0.00001 0.00000 -0.18440 -0.18403 0.79232 D57 -1.06315 -0.00099 0.00000 -0.19947 -0.20017 -1.26333 D58 1.05263 -0.00026 0.00000 -0.56809 -0.56678 0.48586 D59 -3.09636 -0.00039 0.00000 -0.56735 -0.56604 2.62079 D60 -3.13164 -0.00010 0.00000 0.00298 0.00298 -3.12866 D61 0.00629 -0.00011 0.00000 0.00074 0.00074 0.00703 D62 0.00406 0.00005 0.00000 0.00645 0.00646 0.01052 D63 -3.14120 0.00005 0.00000 0.00422 0.00422 -3.13698 D64 3.13011 0.00011 0.00000 -0.00172 -0.00172 3.12838 D65 -0.01777 0.00020 0.00000 0.00522 0.00522 -0.01256 D66 -0.00578 -0.00003 0.00000 -0.00509 -0.00509 -0.01087 D67 3.12952 0.00005 0.00000 0.00185 0.00185 3.13137 D68 0.00016 -0.00003 0.00000 -0.00320 -0.00320 -0.00304 D69 3.14076 0.00002 0.00000 -0.00063 -0.00063 3.14013 D70 -3.13783 -0.00002 0.00000 -0.00101 -0.00101 -3.13884 D71 0.00277 0.00002 0.00000 0.00157 0.00157 0.00433 D72 -0.00282 -0.00001 0.00000 -0.00161 -0.00161 -0.00443 D73 3.13803 0.00004 0.00000 0.00096 0.00096 3.13898 D74 3.13979 -0.00006 0.00000 -0.00423 -0.00423 3.13556 D75 -0.00255 -0.00000 0.00000 -0.00167 -0.00167 -0.00422 D76 0.00114 0.00003 0.00000 0.00293 0.00293 0.00407 D77 -3.13639 -0.00001 0.00000 -0.00001 -0.00001 -3.13640 D78 -3.13977 -0.00002 0.00000 0.00058 0.00058 -3.13919 D79 0.00588 -0.00006 0.00000 -0.00236 -0.00236 0.00352 D80 0.02172 -0.00029 0.00000 -0.03878 -0.03878 -0.01705 D81 -3.12059 -0.00024 0.00000 -0.03629 -0.03629 3.12630 D82 0.00327 -0.00001 0.00000 0.00049 0.00048 0.00375 D83 -3.13205 -0.00010 0.00000 -0.00644 -0.00644 -3.13849 D84 3.14072 0.00004 0.00000 0.00349 0.00349 -3.13898 D85 0.00540 -0.00005 0.00000 -0.00344 -0.00344 0.00196 D86 -3.12754 -0.00015 0.00000 0.01080 0.01080 -3.11673 D87 -1.05355 -0.00021 0.00000 0.01087 0.01087 -1.04268 D88 1.08260 -0.00023 0.00000 0.01104 0.01104 1.09364 D89 -2.13225 -0.00033 0.00000 0.49335 0.48952 -1.64273 Item Value Threshold Converged? Maximum Force 0.002191 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.861729 0.001800 NO RMS Displacement 0.125618 0.001200 NO Predicted change in Energy=-4.306243D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062537 0.025754 -0.024795 2 6 0 0.071919 0.006550 1.483594 3 6 0 1.213859 0.384265 2.197320 4 6 0 1.229063 0.374694 3.584705 5 6 0 0.080702 -0.018025 4.262436 6 6 0 -1.075595 -0.393448 3.580500 7 6 0 -1.073164 -0.377085 2.196499 8 1 0 -1.953456 -0.661610 1.630258 9 1 0 -1.955309 -0.688237 4.134110 10 7 0 0.087013 -0.037118 5.716129 11 8 0 1.120647 0.305285 6.304589 12 8 0 -0.928783 -0.391462 6.301790 13 1 0 2.112228 0.661942 4.136047 14 1 0 2.105668 0.687476 1.662047 15 6 0 -0.265701 -1.307453 -0.653723 16 6 0 -0.222583 -1.513097 -2.108875 17 6 0 0.101776 -0.497162 -3.007531 18 6 0 0.120592 -0.715058 -4.383973 19 6 0 -0.187482 -1.978144 -4.888993 20 6 0 -0.506572 -3.011834 -4.002216 21 6 0 -0.520034 -2.778037 -2.638272 22 1 0 -0.766605 -3.590784 -1.964386 23 1 0 -0.740121 -3.991762 -4.401143 24 8 0 -0.202257 -2.300632 -6.216979 25 6 0 0.097734 -1.275897 -7.163613 26 1 0 0.004196 -1.739268 -8.142894 27 1 0 -0.608364 -0.445344 -7.084210 28 1 0 1.117056 -0.903562 -7.033398 29 1 0 0.376501 0.102126 -5.043556 30 1 0 0.342537 0.493745 -2.643603 31 1 0 -0.549516 -2.131620 -0.038295 32 1 0 -0.686328 0.747679 -0.360700 33 1 0 1.034056 0.358601 -0.388608 34 8 0 -2.312393 -0.885609 -0.608657 35 1 0 -2.660888 -1.584834 -1.174548 36 8 0 1.629253 -2.102300 -0.422303 37 1 0 1.948585 -1.624440 0.354548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508540 0.000000 3 C 2.528215 1.398607 0.000000 4 C 3.809335 2.426763 1.387500 0.000000 5 C 4.287493 2.778964 2.389683 1.390065 0.000000 6 C 3.803844 2.423593 2.785610 2.429302 1.393915 7 C 2.527102 1.402364 2.410421 2.791511 2.393412 8 H 2.697388 2.137778 3.383386 3.875850 3.388268 9 H 4.677390 3.408463 3.865882 3.401749 2.147322 10 N 5.741320 4.232787 3.718784 2.452924 1.453832 11 O 6.423304 4.942780 4.109085 2.722929 2.314391 12 O 6.417357 4.937088 4.694608 3.553287 2.305967 13 H 4.681728 3.409972 2.154724 1.080033 2.146026 14 H 2.730878 2.152124 1.083410 2.136090 3.370495 15 C 1.510209 2.531544 3.630352 4.798771 5.094235 16 C 2.606289 3.911763 4.920027 6.171538 6.551398 17 C 3.028480 4.519382 5.394823 6.744515 7.285769 18 C 4.422059 5.911974 6.761448 8.118873 8.674551 19 C 5.266739 6.679533 7.600038 8.907637 9.362833 20 C 5.036934 6.288037 7.275138 8.487778 8.809782 21 C 3.876970 5.009402 6.032371 7.191974 7.456428 22 H 4.186745 5.052969 6.086300 7.106343 7.228820 23 H 5.994757 7.160729 8.155206 9.312217 9.566710 24 O 6.620070 8.043449 8.945082 10.260558 10.728862 25 C 7.256601 8.741826 9.572301 10.933009 11.495091 26 H 8.307962 9.783748 10.625098 11.979386 12.524405 27 H 7.106854 8.606640 9.495028 10.856995 11.375578 28 H 7.148157 8.629007 9.320624 10.695353 11.377788 29 H 5.029151 6.534951 7.294591 8.674563 9.311467 30 H 2.674989 4.164654 4.919931 6.292210 6.929923 31 H 2.242555 2.697054 3.799625 4.750903 4.833295 32 H 1.093073 2.127353 3.207218 4.401597 4.748476 33 H 1.089493 2.134195 2.592299 3.978128 4.762661 34 O 2.609937 3.295210 4.681938 5.631568 5.496103 35 H 3.366448 4.131157 5.500956 6.451508 6.287447 36 O 2.672306 3.241138 3.635654 4.727764 5.356210 37 H 2.534604 2.730705 2.823213 3.866285 4.619647 6 7 8 9 10 6 C 0.000000 7 C 1.384100 0.000000 8 H 2.155458 1.084665 0.000000 9 H 1.080408 2.151587 2.503994 0.000000 10 N 2.457547 3.721475 4.609538 2.664173 0.000000 11 O 3.568244 4.706892 5.677532 3.893530 1.237710 12 O 2.725248 4.107854 4.790214 2.416748 1.224909 13 H 3.403630 3.871453 4.955862 4.285773 2.662112 14 H 3.869017 3.394687 4.277561 4.949264 4.586456 15 C 4.406811 3.105052 2.912422 5.114836 6.504857 16 C 5.860907 4.533239 4.207382 6.531277 7.969005 17 C 6.693214 5.336369 5.075442 7.434456 8.735794 18 C 8.060220 6.696410 6.362037 8.767430 10.122884 19 C 8.662120 7.317925 6.881320 9.284689 10.784782 20 C 8.042222 6.759216 6.272304 8.584739 10.180742 21 C 6.683416 5.426374 4.975370 7.231351 8.813464 22 H 6.408135 5.266384 4.786454 6.857802 8.505734 23 H 8.761680 7.530318 6.995706 9.232578 10.894152 24 O 10.019514 8.674395 8.205621 10.621583 12.149330 25 C 10.843957 9.475789 9.050796 11.497777 12.939182 26 H 11.849690 10.484241 10.025380 12.476744 13.963405 27 H 10.675067 9.292592 8.820317 11.301502 12.825711 28 H 10.850012 9.500802 9.194864 11.584430 12.820380 29 H 8.759482 7.399295 7.109978 9.502187 10.764479 30 H 6.444972 5.117533 4.987215 7.253589 8.380466 31 H 4.048911 2.889101 2.629838 4.633419 6.156744 32 H 4.121500 2.820285 2.748750 4.886255 6.175906 33 H 4.557414 3.415317 3.747249 5.521517 6.190420 34 O 4.395559 3.108567 2.278542 4.760284 6.817625 35 H 5.151994 3.917076 3.036402 5.429878 7.578114 36 O 5.124335 4.139752 4.373145 5.967374 6.657613 37 H 4.589965 3.752285 4.216682 5.513797 5.893351 11 12 13 14 15 11 O 0.000000 12 O 2.164631 0.000000 13 H 2.411019 3.879157 0.000000 14 H 4.761253 5.647939 2.474141 0.000000 15 C 7.276056 7.046835 5.698681 3.868581 0.000000 16 C 8.711897 8.514462 7.012931 4.948043 1.470243 17 C 9.402000 9.366786 7.511069 5.217654 2.516351 18 C 10.783625 10.742041 8.857398 6.516287 3.796699 19 C 11.498762 11.326991 9.680397 7.435065 4.288759 20 C 10.949035 10.640356 9.305165 7.252074 3.765016 21 C 9.600702 9.262156 8.040751 6.115295 2.483090 22 H 9.333650 8.865192 7.974249 6.301149 2.679990 23 H 11.685024 11.293828 10.132941 8.170438 4.633978 24 O 12.858092 12.684335 11.014483 8.736953 5.651570 25 C 13.599227 13.533405 11.640264 9.261691 6.520104 26 H 14.634084 14.537398 12.687869 10.317080 7.506463 27 H 13.520831 13.389943 11.598357 9.227473 6.497062 28 H 13.392655 13.500924 11.322441 8.894915 6.540290 29 H 11.374332 11.430848 9.359020 6.949659 4.655101 30 H 8.983936 9.078541 7.008834 4.656692 2.752069 31 H 6.997152 6.585490 5.684541 4.229476 1.067031 32 H 6.920040 6.763521 5.297170 3.448242 2.118102 33 H 6.693970 7.012615 4.661221 2.337028 2.129645 34 O 7.810056 7.064902 6.669664 5.210562 2.090199 35 H 8.591277 7.766592 7.485524 5.994140 2.466804 36 O 7.162836 7.394859 5.352836 3.514873 2.067894 37 H 6.309700 6.720802 4.421997 2.660674 2.453600 16 17 18 19 20 16 C 0.000000 17 C 1.394602 0.000000 18 C 2.435305 1.393710 0.000000 19 C 2.818964 2.411820 1.394755 0.000000 20 C 2.431379 2.771834 2.411276 1.398823 0.000000 21 C 1.403143 2.392779 2.777365 2.411673 1.383903 22 H 2.152584 3.378274 3.861518 3.389590 2.134374 23 H 3.415570 3.855279 3.387906 2.144309 1.083488 24 O 4.182959 3.693981 2.445033 1.366661 2.345972 25 C 5.070429 4.228412 2.835747 2.397582 3.656924 26 H 6.042514 5.284345 3.897696 3.268283 4.361825 27 H 5.103223 4.138393 2.809876 2.710276 4.011972 28 H 5.139756 4.171757 2.836886 2.730388 4.033490 29 H 3.402969 2.140098 1.080892 2.160900 3.400140 30 H 2.152373 1.082731 2.130576 3.381262 3.854336 31 H 2.185579 3.451376 4.619590 4.866610 4.060701 32 H 2.895217 3.029265 4.356311 5.308897 5.237069 33 H 2.835791 2.908648 4.236756 5.215937 5.176053 34 O 2.647961 3.425448 4.494609 4.902056 4.392956 35 H 2.612172 3.489294 4.335153 4.479903 3.830551 36 O 2.573127 3.404858 4.460418 4.823615 4.266707 37 H 3.285548 3.998129 5.159663 5.672973 5.189804 21 22 23 24 25 21 C 0.000000 22 H 1.084194 0.000000 23 H 2.151577 2.469670 0.000000 24 O 3.624367 4.479679 2.538991 0.000000 25 C 4.807991 5.756540 3.963479 1.426953 0.000000 26 H 5.626253 6.495861 4.430399 2.016656 1.087406 27 H 5.021516 6.010943 4.448965 2.087848 1.093022 28 H 5.050827 6.038561 4.462606 2.087806 1.092980 29 H 3.858044 4.942222 4.291789 2.735896 2.543875 30 H 3.383580 4.286596 4.937699 4.568847 4.860253 31 H 2.679292 2.426131 4.746673 6.190742 7.205648 32 H 4.200674 4.626069 6.228192 6.619858 7.140675 33 H 4.161091 4.617693 6.178495 6.524561 7.031996 34 O 3.303509 3.397857 5.148123 6.156966 6.994890 35 H 2.854729 2.869842 4.460221 5.655382 6.601087 36 O 3.160155 3.214614 5.001517 6.080463 6.962310 37 H 4.047449 4.076300 5.953987 6.947541 7.750477 26 27 28 29 30 26 H 0.000000 27 H 1.780528 0.000000 28 H 1.779843 1.785951 0.000000 29 H 3.624257 2.331084 2.349319 0.000000 30 H 5.945000 4.637359 4.671472 2.431932 0.000000 31 H 8.132961 7.245130 7.295002 5.558756 3.804724 32 H 8.199040 6.828980 7.106594 4.845150 2.516880 33 H 8.098803 6.940818 6.764109 4.708152 2.362512 34 O 7.928432 6.710464 7.282769 5.279592 3.618325 35 H 7.462196 6.358883 7.004507 5.200076 3.936899 36 O 7.898109 7.220349 6.738390 5.271135 3.650926 37 H 8.717819 7.953828 7.469461 5.881497 4.006870 31 32 33 34 35 31 H 0.000000 32 H 2.900522 0.000000 33 H 2.971804 1.764052 0.000000 34 O 2.232844 2.318017 3.577038 0.000000 35 H 2.459256 3.162570 4.248205 0.964674 0.000000 36 O 2.212545 3.672613 2.532079 4.129363 4.386223 37 H 2.579161 3.616808 2.306751 4.430528 4.856640 36 37 36 O 0.000000 37 H 0.966344 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.221715 -0.454412 -0.776375 2 6 0 1.703291 -0.321299 -0.525561 3 6 0 2.501370 -1.453564 -0.332823 4 6 0 3.865676 -1.340183 -0.107055 5 6 0 4.434403 -0.072152 -0.076566 6 6 0 3.667645 1.075412 -0.271954 7 6 0 2.308312 0.943512 -0.496786 8 1 0 1.678458 1.812479 -0.653882 9 1 0 4.138267 2.047659 -0.248893 10 7 0 5.862082 0.058877 0.164662 11 8 0 6.527889 -0.971331 0.329882 12 8 0 6.350325 1.181839 0.195885 13 1 0 4.481415 -2.214139 0.046363 14 1 0 2.050579 -2.438458 -0.356244 15 6 0 -0.638703 0.281485 0.223059 16 6 0 -2.105791 0.186811 0.205611 17 6 0 -2.804471 -0.565837 -0.737937 18 6 0 -4.196856 -0.626484 -0.741335 19 6 0 -4.922542 0.076138 0.220457 20 6 0 -4.238520 0.829343 1.180406 21 6 0 -2.855520 0.878093 1.169378 22 1 0 -2.340572 1.464222 1.922212 23 1 0 -4.808390 1.368756 1.927552 24 8 0 -6.286371 0.089223 0.307415 25 6 0 -7.031370 -0.648362 -0.660645 26 1 0 -8.078622 -0.479590 -0.421414 27 1 0 -6.826444 -0.291258 -1.673157 28 1 0 -6.811751 -1.717213 -0.597956 29 1 0 -4.696708 -1.221609 -1.492535 30 1 0 -2.266944 -1.119077 -1.497738 31 1 0 -0.184254 0.901072 0.963427 32 1 0 -0.002223 -0.055035 -1.768926 33 1 0 -0.053068 -1.508669 -0.770805 34 8 0 -0.573703 2.026913 -0.925065 35 1 0 -1.261863 2.555124 -0.503136 36 8 0 -0.500644 -1.162139 1.697194 37 1 0 0.355742 -1.563453 1.498770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1763615 0.0976130 0.0954315 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1564.1388983289 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.04D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.68D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998389 -0.056734 -0.000073 0.000454 Ang= -6.50 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23620908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 891. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1958 895. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1547. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2552 503. Error on total polarization charges = 0.02546 SCF Done: E(RB3LYP) = -1012.37260047 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189653 0.000193806 0.000029397 2 6 -0.000135782 -0.000200356 0.000013853 3 6 -0.000272077 -0.000107065 0.000426512 4 6 0.000319107 0.000148741 -0.000650016 5 6 0.000079772 0.000097019 -0.002479463 6 6 -0.000063624 -0.000015341 0.000093383 7 6 -0.000025660 0.000138727 -0.000298743 8 1 0.000386953 -0.000199349 0.000529376 9 1 0.000006013 -0.000034230 -0.000008395 10 7 0.009357776 0.003182558 0.002593125 11 8 -0.004451507 -0.001460078 -0.002789483 12 8 -0.005233092 -0.001784743 0.002933758 13 1 -0.000011227 -0.000004858 0.000011505 14 1 0.000077545 0.000265964 0.000115062 15 6 0.003034345 -0.000393344 -0.001876158 16 6 -0.001070692 -0.000225331 -0.000299619 17 6 -0.000440317 -0.000264716 0.000513830 18 6 0.000192471 -0.000341585 -0.000251782 19 6 0.000216583 0.000392440 0.000090055 20 6 0.000147919 -0.000005006 0.000431886 21 6 -0.000158300 0.000298332 -0.000354417 22 1 -0.000083240 0.000042587 -0.000073479 23 1 -0.000002462 -0.000024327 0.000005706 24 8 -0.000163310 0.000009934 -0.000310222 25 6 0.000027071 -0.000143653 0.000040895 26 1 0.000014079 0.000016707 -0.000039135 27 1 -0.000003285 -0.000066787 -0.000068090 28 1 0.000030458 0.000098903 0.000089347 29 1 -0.000050098 0.000016924 -0.000039225 30 1 -0.000064060 0.000049996 -0.000028541 31 1 -0.000751789 -0.000804675 0.001165559 32 1 0.000548961 -0.000072019 0.000004644 33 1 -0.000003189 0.000796122 -0.000111196 34 8 -0.000608340 0.000075883 -0.000005829 35 1 -0.000293223 -0.000008518 -0.000330473 36 8 -0.001168176 0.002790140 0.001115063 37 1 0.000804051 -0.002458803 -0.000188689 ------------------------------------------------------------------- Cartesian Forces: Max 0.009357776 RMS 0.001401771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006256823 RMS 0.000717127 Search for a saddle point. Step number 40 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03679 0.00057 0.00132 0.00244 0.00528 Eigenvalues --- 0.00644 0.00814 0.01295 0.01383 0.01480 Eigenvalues --- 0.01590 0.01715 0.01810 0.01896 0.01999 Eigenvalues --- 0.02092 0.02189 0.02264 0.02403 0.02468 Eigenvalues --- 0.02584 0.02597 0.02708 0.02718 0.02857 Eigenvalues --- 0.03145 0.03161 0.03190 0.03695 0.03981 Eigenvalues --- 0.04036 0.04495 0.04886 0.06004 0.07334 Eigenvalues --- 0.07835 0.08459 0.08784 0.08827 0.09038 Eigenvalues --- 0.10160 0.10776 0.10833 0.11087 0.11568 Eigenvalues --- 0.11809 0.11841 0.12105 0.12339 0.12711 Eigenvalues --- 0.13648 0.14737 0.15901 0.17693 0.18214 Eigenvalues --- 0.18572 0.18788 0.19032 0.19172 0.19568 Eigenvalues --- 0.19665 0.20186 0.22213 0.23593 0.23980 Eigenvalues --- 0.24793 0.27122 0.27464 0.29435 0.29712 Eigenvalues --- 0.31387 0.32504 0.32692 0.33191 0.33197 Eigenvalues --- 0.33406 0.33999 0.34040 0.34523 0.34663 Eigenvalues --- 0.34714 0.34924 0.34966 0.35308 0.35314 Eigenvalues --- 0.35638 0.38246 0.38710 0.38831 0.39264 Eigenvalues --- 0.41288 0.42379 0.42504 0.43406 0.44033 Eigenvalues --- 0.45155 0.48004 0.48660 0.48835 0.49479 Eigenvalues --- 0.49529 0.61511 0.91576 1.04463 2.06448 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D8 D16 1 -0.58021 0.50999 0.20293 -0.19198 -0.18642 D12 D49 D47 D11 D15 1 -0.18606 0.17570 -0.17536 0.17145 0.17109 RFO step: Lambda0=4.864417598D-05 Lambda=-1.19188885D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05671971 RMS(Int)= 0.01149074 Iteration 2 RMS(Cart)= 0.01179662 RMS(Int)= 0.00061676 Iteration 3 RMS(Cart)= 0.00057675 RMS(Int)= 0.00020345 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00020345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85073 0.00049 0.00000 -0.00022 -0.00022 2.85051 R2 2.85388 0.00110 0.00000 -0.00036 -0.00036 2.85352 R3 2.06561 -0.00042 0.00000 0.00024 0.00024 2.06585 R4 2.05884 0.00028 0.00000 -0.00012 -0.00012 2.05872 R5 2.64298 0.00017 0.00000 0.00072 0.00072 2.64371 R6 2.65008 0.00001 0.00000 -0.00082 -0.00081 2.64927 R7 2.62200 -0.00035 0.00000 -0.00129 -0.00129 2.62071 R8 2.04735 0.00008 0.00000 -0.00017 -0.00017 2.04718 R9 2.62684 0.00024 0.00000 0.00078 0.00078 2.62762 R10 2.04097 -0.00000 0.00000 0.00017 0.00017 2.04113 R11 2.63412 -0.00010 0.00000 -0.00125 -0.00125 2.63287 R12 2.74734 0.00274 0.00000 0.00284 0.00284 2.75018 R13 2.61557 0.00006 0.00000 0.00090 0.00090 2.61647 R14 2.04167 -0.00000 0.00000 -0.00011 -0.00011 2.04157 R15 2.04972 -0.00054 0.00000 -0.00192 -0.00192 2.04780 R16 2.33893 -0.00545 0.00000 -0.01358 -0.01358 2.32536 R17 2.31474 0.00626 0.00000 0.01106 0.01106 2.32580 R18 2.77836 0.00027 0.00000 0.00086 0.00086 2.77921 R19 2.01640 0.00149 0.00000 0.00501 0.00516 2.02156 R20 3.94990 0.00089 0.00000 -0.02785 -0.02785 3.92205 R21 3.90775 -0.00021 0.00000 0.02044 0.02039 3.92815 R22 2.63542 -0.00034 0.00000 -0.00089 -0.00089 2.63453 R23 2.65156 -0.00020 0.00000 0.00000 0.00000 2.65156 R24 2.63373 0.00032 0.00000 0.00149 0.00149 2.63522 R25 2.04607 0.00002 0.00000 -0.00000 -0.00000 2.04606 R26 2.63570 -0.00029 0.00000 -0.00129 -0.00129 2.63441 R27 2.04259 0.00002 0.00000 0.00009 0.00009 2.04268 R28 2.64339 0.00011 0.00000 0.00102 0.00102 2.64442 R29 2.58262 0.00030 0.00000 0.00020 0.00020 2.58281 R30 2.61520 -0.00026 0.00000 -0.00130 -0.00130 2.61390 R31 2.04750 0.00002 0.00000 0.00006 0.00006 2.04755 R32 2.04883 -0.00006 0.00000 -0.00031 -0.00031 2.04852 R33 2.69655 -0.00007 0.00000 0.00000 0.00000 2.69656 R34 2.05490 0.00003 0.00000 0.00007 0.00007 2.05497 R35 2.06551 -0.00005 0.00000 -0.00013 -0.00013 2.06539 R36 2.06543 0.00007 0.00000 0.00017 0.00017 2.06560 R37 4.18110 -0.00013 0.00000 0.00709 0.00706 4.18816 R38 1.82297 0.00031 0.00000 0.00046 0.00046 1.82343 R39 1.82612 -0.00110 0.00000 -0.00058 -0.00058 1.82554 A1 1.98944 0.00081 0.00000 0.00497 0.00497 1.99441 A2 1.89646 -0.00006 0.00000 -0.00399 -0.00399 1.89247 A3 1.90947 -0.00060 0.00000 -0.00238 -0.00240 1.90707 A4 1.88196 -0.00054 0.00000 -0.00033 -0.00032 1.88164 A5 1.90122 0.00054 0.00000 0.00306 0.00306 1.90428 A6 1.88234 -0.00020 0.00000 -0.00167 -0.00167 1.88066 A7 2.10819 -0.00028 0.00000 -0.00393 -0.00394 2.10425 A8 2.10216 0.00061 0.00000 0.00569 0.00568 2.10784 A9 2.07276 -0.00034 0.00000 -0.00187 -0.00188 2.07088 A10 2.11455 0.00027 0.00000 0.00131 0.00131 2.11586 A11 2.08926 0.00004 0.00000 -0.00094 -0.00094 2.08832 A12 2.07937 -0.00032 0.00000 -0.00037 -0.00037 2.07900 A13 2.07192 0.00001 0.00000 -0.00003 -0.00003 2.07188 A14 2.11480 0.00001 0.00000 -0.00003 -0.00003 2.11478 A15 2.09646 -0.00002 0.00000 0.00006 0.00006 2.09652 A16 2.12100 -0.00015 0.00000 -0.00047 -0.00047 2.12053 A17 2.08017 0.00033 0.00000 0.00007 0.00007 2.08024 A18 2.08201 -0.00018 0.00000 0.00040 0.00040 2.08241 A19 2.07664 0.00006 0.00000 -0.00011 -0.00011 2.07653 A20 2.09237 -0.00002 0.00000 0.00030 0.00029 2.09266 A21 2.11417 -0.00004 0.00000 -0.00019 -0.00019 2.11398 A22 2.10946 0.00015 0.00000 0.00120 0.00120 2.11066 A23 2.05902 0.00023 0.00000 0.00463 0.00463 2.06365 A24 2.11470 -0.00038 0.00000 -0.00582 -0.00583 2.10887 A25 2.06620 -0.00031 0.00000 0.00174 0.00174 2.06795 A26 2.06949 0.00008 0.00000 -0.00253 -0.00253 2.06696 A27 2.14749 0.00023 0.00000 0.00079 0.00079 2.14828 A28 2.12855 -0.00003 0.00000 -0.00082 -0.00086 2.12769 A29 2.09380 0.00007 0.00000 0.00219 0.00144 2.09524 A30 1.59648 -0.00001 0.00000 0.00858 0.00854 1.60502 A31 1.66448 0.00031 0.00000 -0.01301 -0.01293 1.65155 A32 2.06078 -0.00004 0.00000 -0.00117 -0.00055 2.06023 A33 1.64916 -0.00049 0.00000 0.00225 0.00228 1.65144 A34 1.60093 0.00042 0.00000 0.00277 0.00271 1.60364 A35 1.45353 0.00003 0.00000 0.00643 0.00642 1.45995 A36 2.14444 -0.00015 0.00000 -0.00216 -0.00215 2.14229 A37 2.08667 0.00031 0.00000 0.00261 0.00261 2.08928 A38 2.05207 -0.00016 0.00000 -0.00045 -0.00045 2.05162 A39 2.12427 0.00011 0.00000 0.00042 0.00041 2.12468 A40 2.09650 -0.00002 0.00000 0.00017 0.00017 2.09667 A41 2.06240 -0.00009 0.00000 -0.00057 -0.00057 2.06183 A42 2.09001 -0.00000 0.00000 -0.00028 -0.00028 2.08973 A43 2.08020 0.00003 0.00000 0.00015 0.00015 2.08035 A44 2.11297 -0.00003 0.00000 0.00013 0.00013 2.11310 A45 2.08295 -0.00019 0.00000 -0.00026 -0.00026 2.08268 A46 2.17477 0.00016 0.00000 0.00048 0.00048 2.17525 A47 2.02547 0.00003 0.00000 -0.00022 -0.00022 2.02525 A48 2.09691 0.00010 0.00000 0.00026 0.00025 2.09717 A49 2.07613 -0.00003 0.00000 -0.00022 -0.00021 2.07592 A50 2.11014 -0.00006 0.00000 -0.00004 -0.00004 2.11010 A51 2.12010 0.00015 0.00000 0.00039 0.00038 2.12048 A52 2.08231 -0.00003 0.00000 -0.00041 -0.00041 2.08190 A53 2.08078 -0.00011 0.00000 0.00002 0.00003 2.08080 A54 2.06337 0.00002 0.00000 -0.00019 -0.00019 2.06318 A55 1.84765 0.00006 0.00000 0.00038 0.00038 1.84803 A56 1.94086 -0.00001 0.00000 -0.00020 -0.00020 1.94066 A57 1.94085 -0.00001 0.00000 0.00001 0.00001 1.94086 A58 1.91097 -0.00006 0.00000 -0.00041 -0.00041 1.91056 A59 1.90994 0.00004 0.00000 0.00044 0.00044 1.91038 A60 1.91236 -0.00002 0.00000 -0.00019 -0.00019 1.91216 A61 1.76685 0.00040 0.00000 0.00719 0.00719 1.77404 A62 1.77492 0.00174 0.00000 0.03061 0.02968 1.80460 A63 1.76444 0.00114 0.00000 -0.11339 -0.11171 1.65273 A64 3.26096 0.00030 0.00000 -0.00443 -0.00439 3.25657 A65 2.93864 -0.00010 0.00000 -0.00289 -0.00289 2.93575 D1 2.13590 0.00075 0.00000 0.08279 0.08280 2.21870 D2 -1.01848 0.00060 0.00000 0.07321 0.07320 -0.94528 D3 -2.04832 0.00054 0.00000 0.08278 0.08277 -1.96555 D4 1.08048 0.00039 0.00000 0.07319 0.07318 1.15366 D5 0.00268 -0.00007 0.00000 0.07714 0.07716 0.07984 D6 3.13149 -0.00022 0.00000 0.06756 0.06756 -3.08413 D7 -3.05861 -0.00038 0.00000 0.00294 0.00295 -3.05567 D8 0.09503 0.00017 0.00000 -0.01733 -0.01735 0.07767 D9 1.54524 0.00020 0.00000 -0.00505 -0.00505 1.54019 D10 -1.39340 0.00030 0.00000 -0.00216 -0.00216 -1.39556 D11 1.11749 -0.00044 0.00000 0.00505 0.00506 1.12255 D12 -2.01206 0.00012 0.00000 -0.01523 -0.01525 -2.02730 D13 -0.56184 0.00015 0.00000 -0.00294 -0.00294 -0.56478 D14 2.78270 0.00025 0.00000 -0.00005 -0.00005 2.78266 D15 -0.92087 -0.00020 0.00000 0.00557 0.00558 -0.91529 D16 2.23277 0.00035 0.00000 -0.01471 -0.01472 2.21805 D17 -2.60020 0.00039 0.00000 -0.00242 -0.00242 -2.60262 D18 0.74434 0.00049 0.00000 0.00047 0.00048 0.74482 D19 3.13692 -0.00021 0.00000 -0.01449 -0.01447 3.12246 D20 -0.00804 -0.00000 0.00000 -0.01201 -0.01199 -0.02003 D21 0.00790 -0.00008 0.00000 -0.00512 -0.00513 0.00278 D22 -3.13706 0.00013 0.00000 -0.00264 -0.00265 -3.13971 D23 -3.13771 0.00018 0.00000 0.01294 0.01296 -3.12475 D24 0.00600 0.00028 0.00000 0.00662 0.00662 0.01262 D25 -0.00864 0.00004 0.00000 0.00353 0.00353 -0.00511 D26 3.13506 0.00013 0.00000 -0.00279 -0.00281 3.13225 D27 -0.00148 0.00003 0.00000 0.00277 0.00278 0.00130 D28 3.13659 0.00010 0.00000 0.00345 0.00346 3.14005 D29 -3.13972 -0.00017 0.00000 0.00031 0.00032 -3.13941 D30 -0.00165 -0.00011 0.00000 0.00099 0.00099 -0.00066 D31 -0.00445 0.00004 0.00000 0.00124 0.00124 -0.00321 D32 3.13723 0.00006 0.00000 0.00135 0.00135 3.13858 D33 3.14063 -0.00002 0.00000 0.00057 0.00057 3.14120 D34 -0.00087 0.00000 0.00000 0.00067 0.00068 -0.00020 D35 0.00372 -0.00007 0.00000 -0.00278 -0.00278 0.00094 D36 -3.13495 -0.00006 0.00000 -0.00137 -0.00138 -3.13632 D37 -3.13797 -0.00009 0.00000 -0.00289 -0.00289 -3.14086 D38 0.00655 -0.00008 0.00000 -0.00148 -0.00148 0.00507 D39 0.00557 0.00000 0.00000 -0.00790 -0.00790 -0.00233 D40 -3.13528 -0.00005 0.00000 -0.00835 -0.00835 3.13956 D41 -3.13593 0.00002 0.00000 -0.00779 -0.00779 3.13946 D42 0.00640 -0.00003 0.00000 -0.00824 -0.00824 -0.00184 D43 0.00296 0.00003 0.00000 0.00034 0.00034 0.00330 D44 -3.14082 -0.00006 0.00000 0.00688 0.00686 -3.13396 D45 3.14159 0.00001 0.00000 -0.00108 -0.00108 3.14050 D46 -0.00219 -0.00008 0.00000 0.00545 0.00544 0.00325 D47 -0.01713 0.00036 0.00000 -0.00809 -0.00807 -0.02520 D48 3.12692 0.00033 0.00000 -0.00929 -0.00927 3.11766 D49 3.11263 -0.00018 0.00000 0.01184 0.01186 3.12449 D50 -0.02650 -0.00022 0.00000 0.01064 0.01066 -0.01584 D51 1.63309 0.00004 0.00000 0.00340 0.00339 1.63648 D52 -1.50604 0.00001 0.00000 0.00220 0.00219 -1.50385 D53 -1.71740 -0.00026 0.00000 0.00565 0.00562 -1.71178 D54 1.42665 -0.00030 0.00000 0.00445 0.00442 1.43107 D55 2.92538 -0.00018 0.00000 -0.07507 -0.07486 2.85052 D56 0.79232 -0.00011 0.00000 -0.07537 -0.07515 0.71717 D57 -1.26333 -0.00011 0.00000 -0.07416 -0.07459 -1.33792 D58 0.48586 0.00076 0.00000 0.29633 0.29724 0.78309 D59 2.62079 0.00081 0.00000 0.29462 0.29551 2.91629 D60 -3.12866 -0.00022 0.00000 -0.00794 -0.00793 -3.13659 D61 0.00703 -0.00012 0.00000 -0.00513 -0.00513 0.00190 D62 0.01052 -0.00019 0.00000 -0.00676 -0.00676 0.00376 D63 -3.13698 -0.00008 0.00000 -0.00395 -0.00395 -3.14094 D64 3.12838 0.00022 0.00000 0.00706 0.00707 3.13545 D65 -0.01256 0.00012 0.00000 0.00498 0.00498 -0.00758 D66 -0.01087 0.00019 0.00000 0.00593 0.00593 -0.00494 D67 3.13137 0.00009 0.00000 0.00385 0.00385 3.13522 D68 -0.00304 0.00007 0.00000 0.00245 0.00245 -0.00059 D69 3.14013 0.00006 0.00000 0.00186 0.00186 -3.14120 D70 -3.13884 -0.00003 0.00000 -0.00031 -0.00031 -3.13914 D71 0.00433 -0.00004 0.00000 -0.00090 -0.00090 0.00344 D72 -0.00443 0.00004 0.00000 0.00289 0.00289 -0.00154 D73 3.13898 0.00004 0.00000 0.00476 0.00476 -3.13945 D74 3.13556 0.00006 0.00000 0.00349 0.00349 3.13905 D75 -0.00422 0.00006 0.00000 0.00536 0.00536 0.00114 D76 0.00407 -0.00004 0.00000 -0.00369 -0.00369 0.00038 D77 -3.13640 -0.00003 0.00000 -0.00245 -0.00245 -3.13885 D78 -3.13919 -0.00004 0.00000 -0.00540 -0.00540 3.13860 D79 0.00352 -0.00003 0.00000 -0.00416 -0.00416 -0.00064 D80 -0.01705 -0.00000 0.00000 -0.00692 -0.00692 -0.02398 D81 3.12630 -0.00000 0.00000 -0.00511 -0.00511 3.12119 D82 0.00375 -0.00008 0.00000 -0.00080 -0.00081 0.00295 D83 -3.13849 0.00002 0.00000 0.00128 0.00128 -3.13721 D84 -3.13898 -0.00009 0.00000 -0.00207 -0.00207 -3.14105 D85 0.00196 0.00002 0.00000 0.00001 0.00001 0.00197 D86 -3.11673 -0.00009 0.00000 -0.00558 -0.00558 -3.12232 D87 -1.04268 -0.00013 0.00000 -0.00596 -0.00596 -1.04864 D88 1.09364 -0.00017 0.00000 -0.00634 -0.00634 1.08730 D89 -1.64273 -0.00158 0.00000 -0.27073 -0.26953 -1.91226 Item Value Threshold Converged? Maximum Force 0.006257 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.499983 0.001800 NO RMS Displacement 0.063731 0.001200 NO Predicted change in Energy=-7.599977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070966 0.009246 -0.024647 2 6 0 0.082778 -0.008845 1.483624 3 6 0 1.202430 0.440764 2.191721 4 6 0 1.219658 0.451289 3.578392 5 6 0 0.096301 0.002143 4.263784 6 6 0 -1.035702 -0.449904 3.588964 7 6 0 -1.035628 -0.450532 2.204386 8 1 0 -1.902461 -0.789054 1.649144 9 1 0 -1.896213 -0.788656 4.147466 10 7 0 0.104515 0.005106 5.719092 11 8 0 1.113055 0.405373 6.299459 12 8 0 -0.898016 -0.393358 6.311487 13 1 0 2.085193 0.797312 4.124084 14 1 0 2.074865 0.787333 1.651041 15 6 0 -0.284866 -1.314298 -0.658504 16 6 0 -0.242956 -1.514965 -2.114843 17 6 0 0.096514 -0.498554 -3.006625 18 6 0 0.123886 -0.710648 -4.384629 19 6 0 -0.193741 -1.967574 -4.897156 20 6 0 -0.534443 -3.000654 -4.016878 21 6 0 -0.555116 -2.772765 -2.652721 22 1 0 -0.817222 -3.585030 -1.984403 23 1 0 -0.777698 -3.975753 -4.421873 24 8 0 -0.196628 -2.286404 -6.226211 25 6 0 0.119226 -1.260722 -7.166645 26 1 0 0.038920 -1.721881 -8.148184 27 1 0 -0.586426 -0.429079 -7.096100 28 1 0 1.137187 -0.890282 -7.020597 29 1 0 0.393300 0.106717 -5.038661 30 1 0 0.345470 0.488168 -2.636892 31 1 0 -0.570733 -2.142518 -0.044725 32 1 0 -0.664663 0.747041 -0.355697 33 1 0 1.047435 0.327588 -0.387993 34 8 0 -2.312487 -0.874060 -0.608667 35 1 0 -2.667495 -1.520471 -1.230915 36 8 0 1.613028 -2.128757 -0.422737 37 1 0 1.848534 -1.889020 0.482961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508426 0.000000 3 C 2.525610 1.398989 0.000000 4 C 3.807464 2.427400 1.386818 0.000000 5 C 4.288512 2.780215 2.389426 1.390476 0.000000 6 C 3.807062 2.424456 2.784747 2.428767 1.393255 7 C 2.530718 1.401933 2.409040 2.790606 2.393178 8 H 2.708002 2.139462 3.383370 3.874025 3.384876 9 H 4.681129 3.408895 3.864971 3.401464 2.146859 10 N 5.743838 4.235546 3.719887 2.454632 1.455333 11 O 6.421618 4.942197 4.108862 2.723541 2.310920 12 O 6.422430 4.941464 4.698947 3.559182 2.310448 13 H 4.678689 3.410511 2.154164 1.080122 2.146509 14 H 2.725613 2.151823 1.083322 2.135178 3.370114 15 C 1.510019 2.535366 3.662795 4.830338 5.109523 16 C 2.605895 3.914520 4.945757 6.198252 6.565334 17 C 3.025013 4.516895 5.397052 6.747303 7.287630 18 C 4.419331 5.910212 6.762942 8.121608 8.677781 19 C 5.264905 6.680377 7.615875 8.926562 9.374793 20 C 5.036261 6.291852 7.307995 8.525309 8.830855 21 C 3.877929 5.015527 6.073249 7.236789 7.480810 22 H 4.189074 5.062244 6.142151 7.168364 7.262382 23 H 5.994667 7.166008 8.195495 9.359079 9.593131 24 O 6.618233 8.044060 8.958593 10.277697 10.740729 25 C 7.254190 8.740462 9.573264 10.936075 11.500003 26 H 8.306003 9.783054 10.627531 11.984548 12.531262 27 H 7.115458 8.616037 9.498434 10.861941 11.388549 28 H 7.133673 8.614551 9.308208 10.683875 11.367371 29 H 5.025310 6.530695 7.283179 8.663440 9.307773 30 H 2.669933 4.158688 4.904297 6.276569 6.922257 31 H 2.245499 2.704716 3.849564 4.802115 4.858782 32 H 1.093200 2.124414 3.173197 4.372092 4.740628 33 H 1.089428 2.132299 2.586843 3.972049 4.759160 34 O 2.608095 3.295994 4.682476 5.635962 5.505523 35 H 3.360697 4.149426 5.526048 6.490549 6.336296 36 O 2.665987 3.235723 3.688688 4.777071 5.367000 37 H 2.649684 2.766636 2.960609 3.931186 4.576182 6 7 8 9 10 6 C 0.000000 7 C 1.384578 0.000000 8 H 2.151556 1.083647 0.000000 9 H 1.080350 2.151858 2.498329 0.000000 10 N 2.458571 3.722994 4.606855 2.665141 0.000000 11 O 3.563066 4.703087 5.669693 3.887476 1.230525 12 O 2.726589 4.109803 4.785700 2.415708 1.230761 13 H 3.403217 3.870643 4.954116 4.285724 2.663592 14 H 3.868065 3.393179 4.278332 4.948266 4.587286 15 C 4.399081 3.083159 2.866659 5.096085 6.524275 16 C 5.856298 4.518528 4.177141 6.517461 7.987609 17 C 6.692240 5.332794 5.075084 7.432102 8.740244 18 C 8.061688 6.695316 6.365426 8.768325 10.129060 19 C 8.661781 7.310410 6.867509 9.278655 10.802089 20 C 8.037812 6.742287 6.234297 8.567606 10.209406 21 C 6.677221 5.405104 4.925088 7.209561 8.845277 22 H 6.398373 5.236290 4.711464 6.825229 8.548831 23 H 8.756237 7.510061 6.948193 9.210984 10.929991 24 O 10.020701 8.668870 8.195922 10.618145 12.166839 25 C 10.847784 9.476619 9.056921 11.501910 12.947770 26 H 11.854678 10.485547 10.031290 12.481933 13.974553 27 H 10.694526 9.311353 8.851035 11.325309 12.841147 28 H 10.838735 9.487614 9.187716 11.573136 12.812798 29 H 8.762864 7.403654 7.127388 9.509390 10.762108 30 H 6.445844 5.121188 5.005457 7.258301 8.373403 31 H 4.035447 2.852621 2.544515 4.600468 6.187878 32 H 4.138925 2.850583 2.812672 4.914627 6.168076 33 H 4.556330 3.415414 3.754824 5.521001 6.187857 34 O 4.407970 3.118175 2.296315 4.775079 6.830474 35 H 5.200010 3.950830 3.068386 5.482464 7.636362 36 O 5.091961 4.090672 4.294899 5.915860 6.674657 37 H 4.476285 3.653894 4.079199 5.353739 5.834928 11 12 13 14 15 11 O 0.000000 12 O 2.163913 0.000000 13 H 2.414730 3.886124 0.000000 14 H 4.762222 5.652593 2.473084 0.000000 15 C 7.302376 7.057255 5.740141 3.913973 0.000000 16 C 8.736529 8.525852 7.049193 4.985455 1.470697 17 C 9.404979 9.371626 7.515392 5.221229 2.514868 18 C 10.787664 10.749505 8.861087 6.517636 3.796772 19 C 11.519669 11.340539 9.706745 7.457545 4.289667 20 C 10.988270 10.658579 9.357473 7.299496 3.766267 21 C 9.644941 9.280958 8.101961 6.173611 2.485371 22 H 9.395300 8.889043 8.058694 6.379513 2.682841 23 H 11.735253 11.316052 10.198611 8.228268 4.635642 24 O 12.878406 12.699190 11.038325 8.755492 5.652623 25 C 13.605128 13.544266 11.643929 9.261244 6.520894 26 H 14.642860 14.550770 12.694177 10.318239 7.507748 27 H 13.528693 13.411255 11.598884 9.223590 6.505167 28 H 13.382944 13.495682 11.311525 8.882057 6.532860 29 H 11.364867 11.434309 9.343196 6.931307 4.654565 30 H 8.969638 9.077270 6.988061 4.633215 2.749587 31 H 7.040991 6.600614 5.751131 4.296375 1.069763 32 H 6.896964 6.768036 5.256679 3.396121 2.117794 33 H 6.688226 7.013385 4.653646 2.329085 2.131664 34 O 7.816233 7.079572 6.673231 5.207242 2.075462 35 H 8.643377 7.828747 7.525701 6.010126 2.459082 36 O 7.201369 7.393695 5.427560 3.607968 2.078685 37 H 6.295778 6.614549 4.531022 2.928908 2.486894 16 17 18 19 20 16 C 0.000000 17 C 1.394132 0.000000 18 C 2.435862 1.394499 0.000000 19 C 2.819315 2.411716 1.394071 0.000000 20 C 2.431043 2.771141 2.410968 1.399364 0.000000 21 C 1.403145 2.392051 2.777207 2.411724 1.383215 22 H 2.152200 3.377304 3.861197 3.389545 2.133638 23 H 3.415232 3.854618 3.387499 2.144687 1.083518 24 O 4.183373 3.694330 2.444823 1.366766 2.346364 25 C 5.071145 4.229324 2.835880 2.397534 3.657277 26 H 6.043465 5.285402 3.897969 3.268590 4.362533 27 H 5.109798 4.146691 2.817073 2.712292 4.012145 28 H 5.134339 4.165144 2.829731 2.727807 4.033651 29 H 3.403437 2.140936 1.080938 2.160399 3.400074 30 H 2.152051 1.082729 2.130925 3.380859 3.853633 31 H 2.187842 3.452635 4.622501 4.870196 4.063953 32 H 2.896395 3.026271 4.356484 5.311850 5.240841 33 H 2.835864 2.905855 4.231309 5.209687 5.171880 34 O 2.638615 3.419721 4.496721 4.906729 4.393148 35 H 2.580649 3.440524 4.288768 4.445299 3.808207 36 O 2.585467 3.410843 4.463761 4.828127 4.276644 37 H 3.356014 4.144897 5.296829 5.755233 5.211800 21 22 23 24 25 21 C 0.000000 22 H 1.084030 0.000000 23 H 2.150958 2.468903 0.000000 24 O 3.624209 4.479341 2.539130 0.000000 25 C 4.807964 5.756298 3.963539 1.426956 0.000000 26 H 5.626487 6.495884 4.430824 2.016966 1.087445 27 H 5.023690 6.011883 4.446007 2.087655 1.092955 28 H 5.048363 6.036939 4.465454 2.087886 1.093070 29 H 3.857930 4.941948 4.291646 2.735931 2.544272 30 H 3.383045 4.285853 4.937029 4.568953 4.860912 31 H 2.683114 2.429804 4.750053 6.194467 7.209393 32 H 4.204445 4.630637 6.233084 6.624483 7.143850 33 H 4.160451 4.618880 6.174305 6.516551 7.023847 34 O 3.297210 3.387894 5.149428 6.166715 7.004984 35 H 2.837590 2.872918 4.447690 5.625372 6.562482 36 O 3.176228 3.235065 5.011990 6.081120 6.961696 37 H 4.048585 4.008814 5.942132 7.025211 7.867765 26 27 28 29 30 26 H 0.000000 27 H 1.780246 0.000000 28 H 1.780225 1.785848 0.000000 29 H 3.624705 2.340939 2.339967 0.000000 30 H 5.945808 4.646968 4.663026 2.432342 0.000000 31 H 8.137239 7.256584 7.290259 5.561278 3.805163 32 H 8.204478 6.842690 7.095659 4.843496 2.508233 33 H 8.089375 6.945556 6.744086 4.701637 2.361374 34 O 7.943062 6.727858 7.281027 5.282807 3.610277 35 H 7.430603 6.318416 6.956519 5.149285 3.884503 36 O 7.894675 7.229127 6.729933 5.271796 3.654789 37 H 8.820391 8.093369 7.603083 6.048883 4.200441 31 32 33 34 35 31 H 0.000000 32 H 2.907761 0.000000 33 H 2.972831 1.763027 0.000000 34 O 2.227268 2.325358 3.575155 0.000000 35 H 2.488051 3.149438 4.233975 0.964920 0.000000 36 O 2.216280 3.669139 2.520859 4.125349 4.398413 37 H 2.489089 3.737422 2.512702 4.419943 4.844349 36 37 36 O 0.000000 37 H 0.966036 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.221463 -0.495747 -0.723365 2 6 0 1.702566 -0.346987 -0.479327 3 6 0 2.509618 -1.474418 -0.292953 4 6 0 3.876284 -1.354789 -0.090028 5 6 0 4.440249 -0.083938 -0.072524 6 6 0 3.665165 1.059008 -0.257128 7 6 0 2.302785 0.919829 -0.461107 8 1 0 1.672734 1.787964 -0.614952 9 1 0 4.131048 2.033648 -0.243493 10 7 0 5.872860 0.053904 0.143395 11 8 0 6.542455 -0.965446 0.306989 12 8 0 6.357618 1.185128 0.154055 13 1 0 4.498228 -2.225861 0.055169 14 1 0 2.062981 -2.461300 -0.305781 15 6 0 -0.645796 0.316737 0.208240 16 6 0 -2.112958 0.216518 0.189784 17 6 0 -2.801459 -0.605926 -0.700810 18 6 0 -4.193967 -0.680350 -0.703778 19 6 0 -4.929029 0.081932 0.202889 20 6 0 -4.254825 0.911322 1.106095 21 6 0 -2.872965 0.971684 1.095837 22 1 0 -2.366131 1.616192 1.804956 23 1 0 -4.832251 1.499098 1.809735 24 8 0 -6.293067 0.084513 0.289160 25 6 0 -7.028451 -0.725413 -0.627045 26 1 0 -8.077852 -0.558296 -0.396034 27 1 0 -6.831654 -0.430625 -1.660933 28 1 0 -6.791186 -1.784467 -0.497006 29 1 0 -4.685643 -1.332154 -1.412181 30 1 0 -2.256515 -1.207271 -1.417556 31 1 0 -0.196097 0.983886 0.913277 32 1 0 0.005730 -0.174968 -1.745934 33 1 0 -0.052808 -1.546789 -0.640066 34 8 0 -0.575051 1.966250 -1.049394 35 1 0 -1.311263 2.495075 -0.718628 36 8 0 -0.505225 -1.029993 1.785417 37 1 0 0.434736 -1.251861 1.807174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1788023 0.0973928 0.0952008 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.4232723254 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.06D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.40D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999625 0.027390 0.000107 -0.000338 Ang= 3.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23553612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 319. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2032 993. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 319. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2111 840. Error on total polarization charges = 0.02551 SCF Done: E(RB3LYP) = -1012.37336290 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154749 0.000065985 -0.000077719 2 6 0.000131558 0.000043287 -0.000065288 3 6 0.000012624 0.000080306 0.000042958 4 6 0.000101393 0.000025997 -0.000079189 5 6 -0.000000931 -0.000021105 -0.001823891 6 6 -0.000045107 -0.000006553 -0.000154893 7 6 -0.000067613 -0.000032781 0.000217122 8 1 -0.000049739 -0.000053099 -0.000114891 9 1 0.000015355 -0.000034496 -0.000008527 10 7 -0.000238018 -0.000068796 0.001215118 11 8 0.000985319 0.000403619 0.000471910 12 8 -0.000746850 -0.000287465 0.000337374 13 1 0.000010669 -0.000037088 -0.000005671 14 1 0.000016753 -0.000002195 -0.000007659 15 6 0.000487474 -0.000594046 0.000255554 16 6 -0.000249283 -0.000090696 0.000051215 17 6 0.000152995 0.000019904 -0.000158814 18 6 -0.000010568 0.000076817 0.000098552 19 6 0.000165219 -0.000107372 -0.000026010 20 6 0.000027856 -0.000001797 -0.000114282 21 6 0.000061694 0.000001530 0.000082130 22 1 -0.000021376 -0.000028063 -0.000019832 23 1 0.000008813 -0.000002331 0.000002814 24 8 -0.000294042 0.000079150 0.000011586 25 6 0.000147798 -0.000053697 0.000023056 26 1 0.000044252 -0.000013454 0.000013699 27 1 -0.000032685 -0.000001231 -0.000010226 28 1 -0.000026757 0.000013630 0.000000461 29 1 -0.000030913 0.000004008 0.000023459 30 1 -0.000013880 -0.000004865 -0.000004931 31 1 -0.000035339 0.000547939 -0.000173338 32 1 -0.000130579 0.000116377 0.000049660 33 1 -0.000057960 -0.000115169 0.000002316 34 8 0.000002690 -0.000064858 -0.000066684 35 1 0.000002967 0.000034821 -0.000008125 36 8 0.000059150 0.000544981 -0.000368183 37 1 -0.000228190 -0.000437193 0.000389169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823891 RMS 0.000290467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002023984 RMS 0.000195659 Search for a saddle point. Step number 41 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 32 36 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03685 -0.00027 0.00095 0.00220 0.00533 Eigenvalues --- 0.00646 0.00808 0.01296 0.01376 0.01483 Eigenvalues --- 0.01586 0.01715 0.01807 0.01896 0.02021 Eigenvalues --- 0.02092 0.02188 0.02265 0.02403 0.02462 Eigenvalues --- 0.02579 0.02595 0.02704 0.02717 0.02856 Eigenvalues --- 0.03145 0.03159 0.03224 0.03700 0.03964 Eigenvalues --- 0.04043 0.04495 0.04893 0.06022 0.07335 Eigenvalues --- 0.07834 0.08451 0.08785 0.08829 0.09035 Eigenvalues --- 0.10163 0.10776 0.10833 0.11087 0.11565 Eigenvalues --- 0.11810 0.11842 0.12106 0.12337 0.12711 Eigenvalues --- 0.13648 0.14737 0.15903 0.17693 0.18214 Eigenvalues --- 0.18572 0.18788 0.19033 0.19173 0.19568 Eigenvalues --- 0.19664 0.20185 0.22213 0.23592 0.23980 Eigenvalues --- 0.24838 0.27121 0.27460 0.29437 0.29712 Eigenvalues --- 0.31382 0.32504 0.32674 0.33188 0.33194 Eigenvalues --- 0.33316 0.33592 0.34002 0.34523 0.34666 Eigenvalues --- 0.34712 0.34923 0.34964 0.35306 0.35314 Eigenvalues --- 0.35633 0.38252 0.38714 0.38850 0.39265 Eigenvalues --- 0.41288 0.42429 0.42561 0.43406 0.44033 Eigenvalues --- 0.45156 0.48004 0.48761 0.48877 0.49479 Eigenvalues --- 0.49531 0.61596 0.91582 1.04463 2.06465 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D8 D12 1 -0.58066 0.50760 0.20139 -0.19033 -0.18547 D16 D47 D49 D15 D11 1 -0.18544 -0.17520 0.17431 0.17095 0.17093 RFO step: Lambda0=9.264077968D-07 Lambda=-6.49716120D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.949 Iteration 1 RMS(Cart)= 0.05354319 RMS(Int)= 0.03452288 Iteration 2 RMS(Cart)= 0.02867014 RMS(Int)= 0.00790528 Iteration 3 RMS(Cart)= 0.00810472 RMS(Int)= 0.00148857 Iteration 4 RMS(Cart)= 0.00027115 RMS(Int)= 0.00146161 Iteration 5 RMS(Cart)= 0.00000042 RMS(Int)= 0.00146161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85051 0.00002 0.00000 -0.00145 -0.00145 2.84906 R2 2.85352 0.00003 0.00000 -0.00097 -0.00097 2.85255 R3 2.06585 0.00015 0.00000 0.00190 0.00190 2.06774 R4 2.05872 -0.00009 0.00000 -0.00234 -0.00234 2.05638 R5 2.64371 0.00007 0.00000 -0.00032 -0.00032 2.64338 R6 2.64927 0.00009 0.00000 0.00022 0.00022 2.64949 R7 2.62071 -0.00003 0.00000 -0.00007 -0.00007 2.62064 R8 2.04718 0.00002 0.00000 -0.00080 -0.00080 2.04638 R9 2.62762 0.00011 0.00000 0.00104 0.00104 2.62866 R10 2.04113 -0.00000 0.00000 -0.00004 -0.00004 2.04110 R11 2.63287 0.00017 0.00000 0.00087 0.00086 2.63374 R12 2.75018 0.00202 0.00000 -0.00378 -0.00378 2.74640 R13 2.61647 -0.00002 0.00000 -0.00039 -0.00039 2.61608 R14 2.04157 -0.00001 0.00000 0.00011 0.00011 2.04168 R15 2.04780 0.00011 0.00000 0.00085 0.00085 2.04865 R16 2.32536 0.00117 0.00000 0.01402 0.01402 2.33937 R17 2.32580 0.00086 0.00000 -0.00561 -0.00561 2.32020 R18 2.77921 0.00004 0.00000 0.00200 0.00200 2.78121 R19 2.02156 -0.00049 0.00000 -0.00394 -0.00183 2.01973 R20 3.92205 -0.00001 0.00000 0.00108 0.00108 3.92314 R21 3.92815 -0.00009 0.00000 -0.01766 -0.01812 3.91002 R22 2.63453 0.00010 0.00000 0.00030 0.00029 2.63482 R23 2.65156 0.00003 0.00000 0.00041 0.00041 2.65197 R24 2.63522 -0.00008 0.00000 0.00057 0.00057 2.63579 R25 2.04606 -0.00001 0.00000 -0.00015 -0.00015 2.04591 R26 2.63441 0.00008 0.00000 -0.00064 -0.00064 2.63378 R27 2.04268 -0.00002 0.00000 -0.00008 -0.00008 2.04259 R28 2.64442 -0.00006 0.00000 0.00056 0.00057 2.64498 R29 2.58281 -0.00004 0.00000 -0.00190 -0.00190 2.58091 R30 2.61390 0.00005 0.00000 -0.00050 -0.00050 2.61340 R31 2.04755 -0.00000 0.00000 -0.00002 -0.00002 2.04753 R32 2.04852 0.00001 0.00000 0.00023 0.00023 2.04876 R33 2.69656 -0.00003 0.00000 -0.00023 -0.00023 2.69633 R34 2.05497 -0.00001 0.00000 -0.00014 -0.00014 2.05483 R35 2.06539 0.00002 0.00000 0.00012 0.00012 2.06551 R36 2.06560 -0.00002 0.00000 -0.00009 -0.00009 2.06552 R37 4.18816 -0.00011 0.00000 0.04839 0.04781 4.23597 R38 1.82343 -0.00002 0.00000 0.00140 0.00140 1.82483 R39 1.82554 0.00020 0.00000 0.00189 0.00189 1.82744 A1 1.99441 0.00016 0.00000 -0.00549 -0.00555 1.98886 A2 1.89247 -0.00002 0.00000 0.00451 0.00453 1.89700 A3 1.90707 -0.00010 0.00000 -0.00549 -0.00560 1.90147 A4 1.88164 0.00001 0.00000 0.00859 0.00861 1.89025 A5 1.90428 -0.00011 0.00000 -0.00915 -0.00922 1.89506 A6 1.88066 0.00006 0.00000 0.00821 0.00825 1.88891 A7 2.10425 -0.00013 0.00000 0.00034 0.00033 2.10458 A8 2.10784 0.00012 0.00000 -0.00031 -0.00032 2.10752 A9 2.07088 0.00001 0.00000 0.00015 0.00013 2.07102 A10 2.11586 0.00003 0.00000 -0.00034 -0.00035 2.11552 A11 2.08832 -0.00002 0.00000 -0.00126 -0.00127 2.08705 A12 2.07900 -0.00002 0.00000 0.00159 0.00158 2.08058 A13 2.07188 -0.00001 0.00000 0.00044 0.00043 2.07231 A14 2.11478 -0.00000 0.00000 0.00004 0.00004 2.11481 A15 2.09652 0.00001 0.00000 -0.00050 -0.00051 2.09602 A16 2.12053 -0.00005 0.00000 -0.00046 -0.00047 2.12006 A17 2.08024 -0.00001 0.00000 0.00042 0.00043 2.08067 A18 2.08241 0.00006 0.00000 0.00004 0.00005 2.08246 A19 2.07653 0.00005 0.00000 -0.00036 -0.00037 2.07616 A20 2.09266 -0.00002 0.00000 -0.00007 -0.00006 2.09260 A21 2.11398 -0.00003 0.00000 0.00043 0.00043 2.11442 A22 2.11066 -0.00004 0.00000 0.00052 0.00051 2.11117 A23 2.06365 -0.00005 0.00000 -0.00422 -0.00421 2.05944 A24 2.10887 0.00009 0.00000 0.00370 0.00371 2.11257 A25 2.06795 -0.00007 0.00000 -0.00177 -0.00177 2.06617 A26 2.06696 -0.00007 0.00000 0.00243 0.00243 2.06939 A27 2.14828 0.00014 0.00000 -0.00066 -0.00066 2.14762 A28 2.12769 0.00005 0.00000 -0.00065 -0.00073 2.12696 A29 2.09524 -0.00002 0.00000 -0.01349 -0.01174 2.08350 A30 1.60502 0.00004 0.00000 -0.00839 -0.00837 1.59665 A31 1.65155 -0.00006 0.00000 -0.01622 -0.01624 1.63531 A32 2.06023 -0.00003 0.00000 0.01427 0.01244 2.07268 A33 1.65144 -0.00008 0.00000 -0.00568 -0.00573 1.64572 A34 1.60364 0.00007 0.00000 -0.00064 -0.00055 1.60309 A35 1.45995 -0.00006 0.00000 -0.00246 -0.00237 1.45758 A36 2.14229 0.00008 0.00000 -0.00170 -0.00169 2.14060 A37 2.08928 -0.00005 0.00000 0.00205 0.00206 2.09134 A38 2.05162 -0.00002 0.00000 -0.00036 -0.00037 2.05124 A39 2.12468 0.00000 0.00000 0.00027 0.00025 2.12493 A40 2.09667 -0.00000 0.00000 -0.00047 -0.00047 2.09620 A41 2.06183 -0.00000 0.00000 0.00018 0.00018 2.06200 A42 2.08973 0.00001 0.00000 -0.00041 -0.00042 2.08931 A43 2.08035 -0.00002 0.00000 0.00002 0.00003 2.08038 A44 2.11310 0.00001 0.00000 0.00039 0.00039 2.11349 A45 2.08268 0.00001 0.00000 0.00042 0.00041 2.08310 A46 2.17525 0.00006 0.00000 0.00044 0.00044 2.17569 A47 2.02525 -0.00007 0.00000 -0.00085 -0.00085 2.02440 A48 2.09717 0.00000 0.00000 -0.00016 -0.00016 2.09700 A49 2.07592 0.00000 0.00000 -0.00017 -0.00016 2.07575 A50 2.11010 -0.00000 0.00000 0.00033 0.00033 2.11043 A51 2.12048 0.00000 0.00000 0.00019 0.00017 2.12065 A52 2.08190 0.00003 0.00000 0.00062 0.00062 2.08252 A53 2.08080 -0.00004 0.00000 -0.00080 -0.00081 2.08000 A54 2.06318 0.00003 0.00000 -0.00088 -0.00088 2.06229 A55 1.84803 -0.00002 0.00000 -0.00005 -0.00005 1.84798 A56 1.94066 -0.00001 0.00000 0.00028 0.00028 1.94094 A57 1.94086 0.00002 0.00000 -0.00029 -0.00029 1.94058 A58 1.91056 0.00001 0.00000 0.00059 0.00059 1.91115 A59 1.91038 -0.00001 0.00000 -0.00030 -0.00030 1.91008 A60 1.91216 0.00001 0.00000 -0.00022 -0.00022 1.91194 A61 1.77404 0.00002 0.00000 0.01075 0.01075 1.78480 A62 1.80460 -0.00005 0.00000 -0.05612 -0.06966 1.73494 A63 1.65273 -0.00017 0.00000 -0.26981 -0.25884 1.39389 A64 3.25657 -0.00001 0.00000 -0.02461 -0.02461 3.23196 A65 2.93575 0.00001 0.00000 0.02319 0.02309 2.95884 D1 2.21870 -0.00006 0.00000 -0.04386 -0.04384 2.17486 D2 -0.94528 -0.00003 0.00000 -0.03432 -0.03431 -0.97958 D3 -1.96555 0.00005 0.00000 -0.03324 -0.03323 -1.99878 D4 1.15366 0.00007 0.00000 -0.02370 -0.02370 1.12996 D5 0.07984 0.00005 0.00000 -0.02392 -0.02393 0.05591 D6 -3.08413 0.00008 0.00000 -0.01438 -0.01440 -3.09853 D7 -3.05567 0.00007 0.00000 0.02471 0.02469 -3.03097 D8 0.07767 0.00018 0.00000 0.04410 0.04391 0.12158 D9 1.54019 0.00014 0.00000 0.03679 0.03680 1.57699 D10 -1.39556 0.00013 0.00000 0.01360 0.01371 -1.38184 D11 1.12255 -0.00001 0.00000 0.01636 0.01636 1.13891 D12 -2.02730 0.00010 0.00000 0.03574 0.03557 -1.99173 D13 -0.56478 0.00005 0.00000 0.02844 0.02847 -0.53631 D14 2.78266 0.00004 0.00000 0.00525 0.00538 2.78803 D15 -0.91529 -0.00002 0.00000 0.00680 0.00682 -0.90847 D16 2.21805 0.00009 0.00000 0.02618 0.02604 2.24409 D17 -2.60262 0.00004 0.00000 0.01888 0.01893 -2.58369 D18 0.74482 0.00003 0.00000 -0.00431 -0.00416 0.74066 D19 3.12246 0.00003 0.00000 0.01485 0.01485 3.13730 D20 -0.02003 0.00001 0.00000 0.00635 0.00636 -0.01367 D21 0.00278 0.00000 0.00000 0.00552 0.00551 0.00829 D22 -3.13971 -0.00002 0.00000 -0.00298 -0.00297 3.14050 D23 -3.12475 -0.00002 0.00000 -0.01975 -0.01975 3.13869 D24 0.01262 0.00000 0.00000 -0.01834 -0.01834 -0.00572 D25 -0.00511 0.00001 0.00000 -0.01039 -0.01039 -0.01550 D26 3.13225 0.00003 0.00000 -0.00898 -0.00898 3.12327 D27 0.00130 -0.00001 0.00000 0.00429 0.00429 0.00559 D28 3.14005 -0.00002 0.00000 -0.00316 -0.00316 3.13689 D29 -3.13941 0.00001 0.00000 0.01274 0.01275 -3.12666 D30 -0.00066 0.00000 0.00000 0.00530 0.00530 0.00464 D31 -0.00321 0.00002 0.00000 -0.00964 -0.00964 -0.01285 D32 3.13858 0.00003 0.00000 -0.00999 -0.00999 3.12859 D33 3.14120 0.00003 0.00000 -0.00228 -0.00228 3.13892 D34 -0.00020 0.00003 0.00000 -0.00262 -0.00262 -0.00282 D35 0.00094 -0.00001 0.00000 0.00491 0.00491 0.00585 D36 -3.13632 -0.00003 0.00000 0.00499 0.00499 -3.13134 D37 -3.14086 -0.00002 0.00000 0.00526 0.00526 -3.13560 D38 0.00507 -0.00003 0.00000 0.00534 0.00533 0.01040 D39 -0.00233 0.00001 0.00000 0.03006 0.03006 0.02774 D40 3.13956 -0.00001 0.00000 0.03011 0.03011 -3.11351 D41 3.13946 0.00001 0.00000 0.02973 0.02973 -3.11400 D42 -0.00184 -0.00001 0.00000 0.02978 0.02977 0.02794 D43 0.00330 -0.00000 0.00000 0.00529 0.00529 0.00859 D44 -3.13396 -0.00002 0.00000 0.00386 0.00385 -3.13010 D45 3.14050 0.00001 0.00000 0.00521 0.00521 -3.13747 D46 0.00325 -0.00001 0.00000 0.00378 0.00378 0.00702 D47 -0.02520 0.00004 0.00000 0.04594 0.04597 0.02077 D48 3.11766 0.00004 0.00000 0.04667 0.04671 -3.11882 D49 3.12449 -0.00006 0.00000 0.02705 0.02698 -3.13171 D50 -0.01584 -0.00007 0.00000 0.02779 0.02772 0.01188 D51 1.63648 0.00005 0.00000 0.03230 0.03235 1.66883 D52 -1.50385 0.00004 0.00000 0.03304 0.03309 -1.47076 D53 -1.71178 0.00006 0.00000 0.06560 0.06558 -1.64620 D54 1.43107 0.00005 0.00000 0.06634 0.06632 1.49740 D55 2.85052 0.00001 0.00000 0.27095 0.27036 3.12088 D56 0.71717 -0.00004 0.00000 0.27311 0.27251 0.98968 D57 -1.33792 -0.00002 0.00000 0.25835 0.25955 -1.07836 D58 0.78309 0.00034 0.00000 0.48014 0.47774 1.26083 D59 2.91629 0.00040 0.00000 0.47795 0.47558 -2.89131 D60 -3.13659 0.00003 0.00000 0.01266 0.01266 -3.12394 D61 0.00190 -0.00001 0.00000 0.00525 0.00525 0.00715 D62 0.00376 0.00004 0.00000 0.01193 0.01193 0.01570 D63 -3.14094 0.00000 0.00000 0.00453 0.00453 -3.13641 D64 3.13545 -0.00003 0.00000 -0.01225 -0.01225 3.12320 D65 -0.00758 0.00000 0.00000 -0.00441 -0.00440 -0.01198 D66 -0.00494 -0.00004 0.00000 -0.01155 -0.01155 -0.01649 D67 3.13522 -0.00000 0.00000 -0.00370 -0.00370 3.13152 D68 -0.00059 -0.00002 0.00000 -0.00344 -0.00344 -0.00404 D69 -3.14120 -0.00004 0.00000 -0.00333 -0.00334 3.13865 D70 -3.13914 0.00002 0.00000 0.00382 0.00382 -3.13532 D71 0.00344 -0.00001 0.00000 0.00393 0.00393 0.00737 D72 -0.00154 -0.00001 0.00000 -0.00581 -0.00581 -0.00735 D73 -3.13945 -0.00004 0.00000 -0.00663 -0.00663 3.13711 D74 3.13905 0.00002 0.00000 -0.00592 -0.00592 3.13313 D75 0.00114 -0.00001 0.00000 -0.00674 -0.00674 -0.00560 D76 0.00038 0.00001 0.00000 0.00618 0.00618 0.00656 D77 -3.13885 0.00000 0.00000 0.00359 0.00359 -3.13526 D78 3.13860 0.00004 0.00000 0.00694 0.00694 -3.13765 D79 -0.00064 0.00002 0.00000 0.00434 0.00434 0.00371 D80 -0.02398 0.00011 0.00000 -0.00484 -0.00484 -0.02882 D81 3.12119 0.00008 0.00000 -0.00564 -0.00564 3.11555 D82 0.00295 0.00001 0.00000 0.00268 0.00268 0.00563 D83 -3.13721 -0.00002 0.00000 -0.00516 -0.00516 3.14081 D84 -3.14105 0.00003 0.00000 0.00532 0.00532 -3.13573 D85 0.00197 -0.00001 0.00000 -0.00252 -0.00251 -0.00054 D86 -3.12232 -0.00006 0.00000 0.03760 0.03760 -3.08471 D87 -1.04864 -0.00006 0.00000 0.03843 0.03843 -1.01021 D88 1.08730 -0.00005 0.00000 0.03815 0.03815 1.12544 D89 -1.91226 -0.00028 0.00000 -0.39839 -0.40754 -2.31980 Item Value Threshold Converged? Maximum Force 0.002024 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.464514 0.001800 NO RMS Displacement 0.070284 0.001200 NO Predicted change in Energy=-6.061535D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019430 0.047667 -0.036943 2 6 0 0.051057 0.028179 1.470259 3 6 0 1.181083 0.473314 2.164227 4 6 0 1.222306 0.465828 3.550376 5 6 0 0.114640 -0.001910 4.249839 6 6 0 -1.029779 -0.444255 3.588725 7 6 0 -1.055369 -0.421307 2.204781 8 1 0 -1.931777 -0.747548 1.656379 9 1 0 -1.879252 -0.793561 4.157639 10 7 0 0.152830 -0.029644 5.702403 11 8 0 1.166263 0.394943 6.272650 12 8 0 -0.819656 -0.472676 6.306946 13 1 0 2.096826 0.805658 4.085493 14 1 0 2.044416 0.822740 1.611755 15 6 0 -0.290958 -1.291397 -0.660780 16 6 0 -0.231044 -1.503223 -2.115978 17 6 0 0.136930 -0.496823 -3.008051 18 6 0 0.167406 -0.712335 -4.385764 19 6 0 -0.172163 -1.963740 -4.896815 20 6 0 -0.531040 -2.990322 -4.015682 21 6 0 -0.554815 -2.758936 -2.652431 22 1 0 -0.835839 -3.565209 -1.984343 23 1 0 -0.788020 -3.962169 -4.419988 24 8 0 -0.181767 -2.283947 -6.224472 25 6 0 0.145153 -1.262765 -7.165840 26 1 0 0.019581 -1.712192 -8.147990 27 1 0 -0.525952 -0.405557 -7.068330 28 1 0 1.180181 -0.932293 -7.046651 29 1 0 0.456361 0.098133 -5.039965 30 1 0 0.399732 0.486485 -2.639044 31 1 0 -0.572267 -2.109559 -0.033245 32 1 0 -0.741769 0.763133 -0.362464 33 1 0 0.985265 0.386682 -0.406252 34 8 0 -2.327102 -0.886638 -0.646374 35 1 0 -2.696913 -1.680645 -1.052937 36 8 0 1.634940 -2.004986 -0.410055 37 1 0 1.631850 -2.134830 0.548222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507659 0.000000 3 C 2.525027 1.398819 0.000000 4 C 3.806655 2.426983 1.386782 0.000000 5 C 4.288125 2.780470 2.390170 1.391025 0.000000 6 C 3.806349 2.424726 2.785504 2.429322 1.393713 7 C 2.529912 1.402049 2.409089 2.790240 2.393131 8 H 2.703130 2.137294 3.382057 3.873983 3.386714 9 H 4.680510 3.409306 3.865788 3.402131 2.147281 10 N 5.741417 4.233763 3.718731 2.453669 1.453331 11 O 6.422366 4.943800 4.109197 2.723773 2.314124 12 O 6.420261 4.939893 4.696805 3.556555 2.307861 13 H 4.678098 3.410146 2.154136 1.080102 2.146681 14 H 2.723878 2.150541 1.082898 2.135767 3.370989 15 C 1.509505 2.529740 3.641672 4.807457 5.093276 16 C 2.605837 3.909715 4.921479 6.172273 6.549585 17 C 3.022873 4.509796 5.365061 6.716971 7.274778 18 C 4.417211 5.903804 6.733178 8.092169 8.664937 19 C 5.263157 6.675118 7.591365 8.899572 9.359076 20 C 5.036145 6.288540 7.288307 8.500848 8.812851 21 C 3.879118 5.013149 6.054831 7.213326 7.462619 22 H 4.192460 5.062933 6.130927 7.149708 7.243309 23 H 5.995152 7.163933 8.179411 9.336770 9.574150 24 O 6.615317 8.037974 8.934770 10.250870 10.724119 25 C 7.249429 8.732560 9.546585 10.908051 11.485139 26 H 8.299770 9.774487 10.605062 11.960020 12.515600 27 H 7.067054 8.569047 9.430084 10.796880 11.343466 28 H 7.172425 8.644952 9.317511 10.688943 11.384713 29 H 5.022319 6.523203 7.250266 8.632255 9.296624 30 H 2.666106 4.149456 4.866425 6.243875 6.912055 31 H 2.236905 2.686817 3.817637 4.763974 4.822741 32 H 1.094203 2.127817 3.188342 4.388200 4.753111 33 H 1.088190 2.126631 2.579382 3.964512 4.752701 34 O 2.598181 3.312502 4.696415 5.660404 5.542359 35 H 3.376067 4.103406 5.479830 6.415459 6.232368 36 O 2.638649 3.190302 3.602067 4.686171 5.295114 37 H 2.775898 2.833314 3.101142 3.993004 4.533569 6 7 8 9 10 6 C 0.000000 7 C 1.384370 0.000000 8 H 2.153961 1.084098 0.000000 9 H 1.080409 2.151978 2.502235 0.000000 10 N 2.457255 3.721089 4.607742 2.664437 0.000000 11 O 3.567955 4.706322 5.675658 3.893709 1.237942 12 O 2.726479 4.109252 4.789587 2.417691 1.227795 13 H 3.403633 3.870253 4.954058 4.286246 2.662940 14 H 3.868379 3.392344 4.275267 4.948649 4.586726 15 C 4.395657 3.090764 2.890897 5.097812 6.502236 16 C 5.856879 4.529792 4.206449 6.525219 7.965293 17 C 6.699360 5.347981 5.108749 7.449843 8.722988 18 C 8.068308 6.709334 6.396507 8.785508 10.111252 19 C 8.663067 7.320644 6.893454 9.287982 10.779136 20 C 8.034812 6.750476 6.258145 8.570100 10.182066 21 C 6.673482 5.413647 4.950510 7.210679 8.817769 22 H 6.390387 5.242239 4.732351 6.818701 8.518436 23 H 8.750637 7.516432 6.968802 9.209047 10.900127 24 O 10.020101 8.676689 8.217717 10.625015 12.142660 25 C 10.849474 9.484611 9.078031 11.512583 12.927194 26 H 11.851552 10.488173 10.043106 12.485110 13.952853 27 H 10.669027 9.288225 8.843859 11.313901 12.794283 28 H 10.873515 9.531411 9.244520 11.615314 12.822193 29 H 8.772518 7.418995 7.159567 9.531323 10.747415 30 H 6.457157 5.138487 5.040777 7.281977 8.361046 31 H 4.012633 2.844705 2.560893 4.582966 6.144060 32 H 4.141573 2.844642 2.788190 4.914112 6.181539 33 H 4.550900 3.410942 3.748341 5.516116 6.179154 34 O 4.451383 3.156410 2.340576 4.825741 6.869605 35 H 5.084587 3.859188 2.965889 5.348420 7.515416 36 O 5.052410 4.072244 4.309613 5.889051 6.592478 37 H 4.380294 3.591866 3.981458 5.211021 5.760634 11 12 13 14 15 11 O 0.000000 12 O 2.167444 0.000000 13 H 2.412113 3.882636 0.000000 14 H 4.762153 5.650295 2.474352 0.000000 15 C 7.282835 7.035555 5.711940 3.884323 0.000000 16 C 8.713471 8.506124 7.014853 4.948113 1.471755 17 C 9.380095 9.364017 7.473688 5.169367 2.514780 18 C 10.762229 10.740847 8.819817 6.469147 3.797489 19 C 11.493986 11.321077 9.669526 7.418840 4.290705 20 C 10.963148 10.629134 9.324386 7.269145 3.768203 21 C 9.621129 9.250274 8.070759 6.145543 2.487964 22 H 9.373854 8.849265 8.034171 6.362537 2.686807 23 H 11.710514 11.280278 10.168467 8.203656 4.638075 24 O 12.851914 12.677699 11.001501 8.718592 5.652588 25 C 13.578795 13.530376 11.605167 9.219692 6.519726 26 H 14.618814 14.532236 12.661462 10.284866 7.505452 27 H 13.471679 13.378668 11.521882 9.135611 6.472760 28 H 13.385273 13.510336 11.304218 8.876658 6.562969 29 H 11.338752 11.432691 9.298693 6.876943 4.654733 30 H 8.945067 9.079517 6.942723 4.570267 2.747989 31 H 7.004236 6.552756 5.708463 4.260450 1.068796 32 H 6.913818 6.783385 5.276718 3.415248 2.124457 33 H 6.681358 7.004517 4.646168 2.320409 2.123554 34 O 7.856140 7.126880 6.695190 5.208771 2.076035 35 H 8.537940 7.690980 7.454201 5.987297 2.468587 36 O 7.116028 7.313762 5.321937 3.500203 2.069094 37 H 6.275795 6.475766 4.623306 3.169943 2.422861 16 17 18 19 20 16 C 0.000000 17 C 1.394288 0.000000 18 C 2.436431 1.394800 0.000000 19 C 2.819325 2.411393 1.393735 0.000000 20 C 2.431118 2.771108 2.411227 1.399664 0.000000 21 C 1.403362 2.392098 2.777522 2.411642 1.382953 22 H 2.152880 3.377758 3.861634 3.389345 2.133011 23 H 3.415421 3.854572 3.387541 2.144845 1.083508 24 O 4.182306 3.693338 2.443918 1.365759 2.345147 25 C 5.069561 4.227759 2.834130 2.395941 3.655843 26 H 6.040831 5.282979 3.895627 3.266524 4.360363 27 H 5.081104 4.115046 2.787654 2.696030 3.999962 28 H 5.160335 4.193841 2.855594 2.741262 4.043580 29 H 3.403904 2.141187 1.080893 2.160291 3.400393 30 H 2.151839 1.082648 2.131238 3.380562 3.853525 31 H 2.195872 3.457361 4.630743 4.882178 4.078878 32 H 2.910673 3.059204 4.380702 5.321713 5.242026 33 H 2.823883 2.875694 4.208712 5.198970 5.170235 34 O 2.633130 3.435248 4.498444 4.885710 4.359308 35 H 2.691105 3.640682 4.499965 4.607591 3.896681 36 O 2.577564 3.356810 4.430673 4.837183 4.320058 37 H 3.311687 4.191054 5.339692 5.738655 5.122419 21 22 23 24 25 21 C 0.000000 22 H 1.084155 0.000000 23 H 2.150910 2.468245 0.000000 24 O 3.622742 4.477515 2.537743 0.000000 25 C 4.806178 5.754260 3.961982 1.426836 0.000000 26 H 5.623768 6.492762 4.428613 2.016771 1.087369 27 H 5.003937 5.993859 4.442058 2.087799 1.093021 28 H 5.065177 6.051740 4.466915 2.087546 1.093024 29 H 3.858191 4.942335 4.291726 2.735794 2.543274 30 H 3.382913 4.286198 4.936906 4.568230 4.859689 31 H 2.698542 2.448503 4.766784 6.205981 7.218426 32 H 4.205219 4.623189 6.228493 6.630342 7.153798 33 H 4.160780 4.628632 6.177955 6.507374 7.008460 34 O 3.266614 3.344961 5.105666 6.137599 6.982619 35 H 2.882651 2.807614 4.492912 5.782275 6.754224 36 O 3.223619 3.319250 5.077486 6.098007 6.957801 37 H 3.926219 3.814362 5.820485 7.012904 7.904272 26 27 28 29 30 26 H 0.000000 27 H 1.780609 0.000000 28 H 1.779938 1.785724 0.000000 29 H 3.623241 2.309309 2.369069 0.000000 30 H 5.943667 4.612072 4.695640 2.432785 0.000000 31 H 8.145997 7.238659 7.324268 5.567694 3.804526 32 H 8.204956 6.810363 7.158682 4.874090 2.561713 33 H 8.079129 6.877115 6.772931 4.672718 2.310448 34 O 7.903335 6.687085 7.298402 5.293494 3.645796 35 H 7.597375 6.521032 7.177500 5.385496 4.098951 36 O 7.910167 7.180546 6.738092 5.219983 3.563924 37 H 8.854498 8.102984 7.702740 6.131535 4.306747 31 32 33 34 35 31 H 0.000000 32 H 2.896459 0.000000 33 H 2.965849 1.768129 0.000000 34 O 2.225064 2.305565 3.556794 0.000000 35 H 2.395384 3.204901 4.272058 0.965660 0.000000 36 O 2.241580 3.648766 2.478340 4.123630 4.391292 37 H 2.279665 3.855076 2.772565 4.319531 4.637692 36 37 36 O 0.000000 37 H 0.967038 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.217714 -0.468401 -0.770939 2 6 0 1.698652 -0.331973 -0.523456 3 6 0 2.492053 -1.464305 -0.311247 4 6 0 3.856220 -1.354235 -0.087423 5 6 0 4.430968 -0.087622 -0.069861 6 6 0 3.669973 1.059762 -0.286263 7 6 0 2.311128 0.929203 -0.516424 8 1 0 1.689084 1.798059 -0.699230 9 1 0 4.144373 2.030397 -0.276436 10 7 0 5.856882 0.040875 0.180002 11 8 0 6.521554 -0.991100 0.340439 12 8 0 6.346430 1.166044 0.222630 13 1 0 4.467506 -2.228709 0.080637 14 1 0 2.034259 -2.445676 -0.312620 15 6 0 -0.638987 0.328547 0.182761 16 6 0 -2.106469 0.216595 0.187884 17 6 0 -2.798162 -0.643801 -0.663771 18 6 0 -4.190876 -0.719803 -0.657454 19 6 0 -4.922113 0.076677 0.221982 20 6 0 -4.244446 0.936612 1.093955 21 6 0 -2.863002 0.998201 1.074550 22 1 0 -2.354312 1.670360 1.756333 23 1 0 -4.819438 1.548376 1.778877 24 8 0 -6.284994 0.087360 0.309960 25 6 0 -7.023813 -0.747898 -0.580182 26 1 0 -8.072546 -0.541379 -0.380481 27 1 0 -6.797631 -0.511886 -1.623175 28 1 0 -6.818885 -1.804862 -0.391684 29 1 0 -4.684935 -1.399443 -1.337401 30 1 0 -2.255744 -1.269427 -1.361267 31 1 0 -0.172295 1.001946 0.869097 32 1 0 0.000192 -0.133865 -1.789786 33 1 0 -0.058659 -1.517870 -0.690992 34 8 0 -0.613053 1.973452 -1.083547 35 1 0 -1.162490 2.608253 -0.606422 36 8 0 -0.461065 -1.055613 1.710373 37 1 0 0.459341 -0.896898 1.961023 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1745469 0.0978068 0.0954713 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1564.4417952003 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.14D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.65D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999991 0.004122 -0.000367 0.000091 Ang= 0.47 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23637747. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1199. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1946 858. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1199. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2020 1009. Error on total polarization charges = 0.02519 SCF Done: E(RB3LYP) = -1012.37305191 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175057 0.000906990 -0.000188940 2 6 0.000027662 -0.000064989 0.000319702 3 6 -0.000081977 -0.000272243 0.000454474 4 6 0.000208132 -0.000162148 -0.000398218 5 6 -0.000022228 0.000250776 -0.002328651 6 6 -0.000005110 0.000014158 0.000184828 7 6 -0.000045616 0.000287710 -0.000297026 8 1 0.000170754 -0.000389536 0.000207249 9 1 0.000003123 -0.000019763 -0.000019085 10 7 0.007119853 0.003285976 0.003422699 11 8 -0.004969109 -0.002161330 -0.002673497 12 8 -0.002373064 -0.001057279 0.001671300 13 1 -0.000020480 -0.000032206 0.000012540 14 1 0.000079068 0.000167385 0.000016716 15 6 0.002979820 0.001398200 -0.001384502 16 6 -0.000714376 -0.000340095 -0.000016186 17 6 -0.000730501 -0.000243298 0.000836001 18 6 0.000168081 -0.000434342 -0.000111124 19 6 0.000357845 0.000205906 0.000703596 20 6 0.000065191 0.000107522 0.000367172 21 6 -0.000198872 0.000335358 -0.000196473 22 1 0.000093442 -0.000044337 0.000057125 23 1 0.000007330 -0.000029683 0.000001165 24 8 -0.000308958 0.000049717 -0.001104612 25 6 0.000022715 -0.000133765 -0.000026881 26 1 0.000078341 -0.000005228 -0.000077012 27 1 -0.000054054 -0.000154839 -0.000210690 28 1 0.000055540 0.000144332 0.000182329 29 1 0.000013977 0.000010805 0.000003542 30 1 0.000008489 0.000022964 -0.000033236 31 1 -0.000149808 -0.001756821 -0.000447581 32 1 0.000282488 -0.000407230 0.000015068 33 1 -0.000110659 0.000648666 -0.000071844 34 8 -0.000847223 -0.000417489 0.000552668 35 1 0.000204621 0.000413524 -0.000435539 36 8 -0.003070770 -0.000153939 0.001780823 37 1 0.001581278 0.000030572 -0.000767899 ------------------------------------------------------------------- Cartesian Forces: Max 0.007119853 RMS 0.001220815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006039222 RMS 0.000611610 Search for a saddle point. Step number 42 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 35 39 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03695 0.00088 0.00146 0.00165 0.00508 Eigenvalues --- 0.00631 0.00779 0.01293 0.01387 0.01492 Eigenvalues --- 0.01591 0.01716 0.01808 0.01896 0.02091 Eigenvalues --- 0.02126 0.02190 0.02265 0.02403 0.02452 Eigenvalues --- 0.02581 0.02601 0.02695 0.02717 0.02856 Eigenvalues --- 0.03145 0.03157 0.03204 0.03678 0.03956 Eigenvalues --- 0.03995 0.04500 0.04877 0.06109 0.07339 Eigenvalues --- 0.07810 0.08445 0.08785 0.08831 0.09037 Eigenvalues --- 0.10162 0.10776 0.10833 0.11087 0.11567 Eigenvalues --- 0.11810 0.11842 0.12098 0.12337 0.12711 Eigenvalues --- 0.13648 0.14737 0.15902 0.17693 0.18215 Eigenvalues --- 0.18572 0.18787 0.19032 0.19172 0.19569 Eigenvalues --- 0.19665 0.20185 0.22212 0.23583 0.23980 Eigenvalues --- 0.24855 0.27123 0.27458 0.29435 0.29719 Eigenvalues --- 0.31360 0.32432 0.32513 0.32809 0.33193 Eigenvalues --- 0.33203 0.33462 0.34002 0.34523 0.34666 Eigenvalues --- 0.34712 0.34923 0.34963 0.35304 0.35314 Eigenvalues --- 0.35631 0.38249 0.38718 0.38860 0.39265 Eigenvalues --- 0.41288 0.42440 0.42595 0.43406 0.44034 Eigenvalues --- 0.45154 0.48004 0.48790 0.48906 0.49479 Eigenvalues --- 0.49532 0.61647 0.91584 1.04442 2.06245 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D8 D16 1 -0.58049 0.50653 0.20850 -0.19045 -0.18583 D12 D49 D47 D11 D15 1 -0.18571 0.18132 -0.17195 0.16965 0.16954 RFO step: Lambda0=3.822772877D-05 Lambda=-7.72844616D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03924824 RMS(Int)= 0.00251407 Iteration 2 RMS(Cart)= 0.00254281 RMS(Int)= 0.00032913 Iteration 3 RMS(Cart)= 0.00001133 RMS(Int)= 0.00032901 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84906 0.00058 0.00000 0.00142 0.00142 2.85049 R2 2.85255 0.00111 0.00000 0.00079 0.00079 2.85334 R3 2.06774 -0.00047 0.00000 -0.00101 -0.00101 2.06673 R4 2.05638 0.00013 0.00000 0.00109 0.00109 2.05747 R5 2.64338 0.00018 0.00000 0.00060 0.00060 2.64398 R6 2.64949 -0.00001 0.00000 -0.00018 -0.00018 2.64931 R7 2.62064 -0.00020 0.00000 -0.00057 -0.00057 2.62007 R8 2.04638 0.00011 0.00000 0.00053 0.00053 2.04691 R9 2.62866 0.00011 0.00000 -0.00014 -0.00014 2.62851 R10 2.04110 -0.00002 0.00000 0.00006 0.00006 2.04116 R11 2.63374 -0.00012 0.00000 -0.00066 -0.00066 2.63308 R12 2.74640 0.00241 0.00000 0.00218 0.00218 2.74858 R13 2.61608 0.00007 0.00000 0.00041 0.00041 2.61649 R14 2.04168 -0.00001 0.00000 -0.00011 -0.00011 2.04156 R15 2.04865 -0.00013 0.00000 -0.00068 -0.00068 2.04797 R16 2.33937 -0.00604 0.00000 -0.01249 -0.01249 2.32689 R17 2.32020 0.00308 0.00000 0.00836 0.00836 2.32856 R18 2.78121 -0.00034 0.00000 -0.00121 -0.00121 2.78000 R19 2.01973 0.00157 0.00000 0.00309 0.00339 2.02313 R20 3.92314 0.00064 0.00000 -0.01686 -0.01686 3.90628 R21 3.91002 -0.00078 0.00000 0.01855 0.01855 3.92857 R22 2.63482 -0.00071 0.00000 -0.00097 -0.00097 2.63385 R23 2.65197 -0.00023 0.00000 -0.00033 -0.00033 2.65164 R24 2.63579 0.00041 0.00000 0.00030 0.00030 2.63609 R25 2.04591 0.00001 0.00000 0.00010 0.00010 2.04601 R26 2.63378 -0.00011 0.00000 -0.00006 -0.00006 2.63371 R27 2.04259 0.00001 0.00000 0.00011 0.00011 2.04270 R28 2.64498 0.00010 0.00000 -0.00011 -0.00011 2.64487 R29 2.58091 0.00123 0.00000 0.00211 0.00211 2.58302 R30 2.61340 -0.00010 0.00000 -0.00001 -0.00001 2.61339 R31 2.04753 0.00002 0.00000 0.00005 0.00005 2.04758 R32 2.04876 0.00004 0.00000 -0.00011 -0.00011 2.04865 R33 2.69633 0.00000 0.00000 0.00006 0.00006 2.69639 R34 2.05483 0.00006 0.00000 0.00016 0.00016 2.05499 R35 2.06551 -0.00011 0.00000 -0.00009 -0.00009 2.06542 R36 2.06552 0.00012 0.00000 0.00010 0.00010 2.06562 R37 4.23597 -0.00063 0.00000 -0.03101 -0.03116 4.20481 R38 1.82483 -0.00024 0.00000 -0.00096 -0.00096 1.82387 R39 1.82744 -0.00077 0.00000 -0.00117 -0.00117 1.82627 A1 1.98886 0.00029 0.00000 0.00615 0.00612 1.99498 A2 1.89700 -0.00002 0.00000 -0.00443 -0.00442 1.89258 A3 1.90147 -0.00019 0.00000 0.00265 0.00258 1.90406 A4 1.89025 -0.00039 0.00000 -0.00608 -0.00606 1.88419 A5 1.89506 0.00041 0.00000 0.00677 0.00673 1.90179 A6 1.88891 -0.00012 0.00000 -0.00573 -0.00572 1.88319 A7 2.10458 0.00031 0.00000 -0.00101 -0.00102 2.10356 A8 2.10752 -0.00014 0.00000 0.00155 0.00154 2.10906 A9 2.07102 -0.00017 0.00000 -0.00066 -0.00067 2.07035 A10 2.11552 0.00011 0.00000 0.00067 0.00066 2.11618 A11 2.08705 0.00003 0.00000 0.00030 0.00030 2.08735 A12 2.08058 -0.00014 0.00000 -0.00093 -0.00093 2.07965 A13 2.07231 0.00002 0.00000 -0.00017 -0.00018 2.07213 A14 2.11481 0.00002 0.00000 0.00004 0.00004 2.11485 A15 2.09602 -0.00004 0.00000 0.00018 0.00018 2.09620 A16 2.12006 -0.00006 0.00000 -0.00003 -0.00004 2.12002 A17 2.08067 0.00027 0.00000 -0.00017 -0.00017 2.08050 A18 2.08246 -0.00021 0.00000 0.00020 0.00021 2.08267 A19 2.07616 0.00003 0.00000 0.00035 0.00034 2.07650 A20 2.09260 0.00000 0.00000 -0.00004 -0.00003 2.09257 A21 2.11442 -0.00003 0.00000 -0.00032 -0.00032 2.11410 A22 2.11117 0.00007 0.00000 0.00001 -0.00000 2.11117 A23 2.05944 0.00015 0.00000 0.00358 0.00358 2.06302 A24 2.11257 -0.00022 0.00000 -0.00360 -0.00360 2.10898 A25 2.06617 0.00006 0.00000 0.00172 0.00172 2.06790 A26 2.06939 0.00017 0.00000 -0.00242 -0.00242 2.06697 A27 2.14762 -0.00023 0.00000 0.00070 0.00070 2.14832 A28 2.12696 0.00030 0.00000 0.00170 0.00163 2.12859 A29 2.08350 0.00073 0.00000 0.01049 0.01110 2.09460 A30 1.59665 -0.00001 0.00000 0.00744 0.00743 1.60408 A31 1.63531 0.00017 0.00000 0.00426 0.00423 1.63953 A32 2.07268 -0.00103 0.00000 -0.01198 -0.01274 2.05994 A33 1.64572 -0.00019 0.00000 0.00595 0.00594 1.65165 A34 1.60309 0.00030 0.00000 0.00151 0.00151 1.60460 A35 1.45758 -0.00003 0.00000 0.00616 0.00615 1.46373 A36 2.14060 -0.00001 0.00000 0.00080 0.00080 2.14140 A37 2.09134 0.00005 0.00000 -0.00088 -0.00087 2.09047 A38 2.05124 -0.00004 0.00000 0.00008 0.00007 2.05131 A39 2.12493 0.00002 0.00000 -0.00005 -0.00007 2.12486 A40 2.09620 0.00003 0.00000 0.00045 0.00045 2.09665 A41 2.06200 -0.00005 0.00000 -0.00034 -0.00034 2.06166 A42 2.08931 0.00017 0.00000 0.00035 0.00035 2.08966 A43 2.08038 -0.00009 0.00000 -0.00006 -0.00005 2.08032 A44 2.11349 -0.00007 0.00000 -0.00029 -0.00029 2.11320 A45 2.08310 -0.00040 0.00000 -0.00051 -0.00051 2.08258 A46 2.17569 0.00024 0.00000 -0.00012 -0.00012 2.17556 A47 2.02440 0.00015 0.00000 0.00063 0.00063 2.02503 A48 2.09700 0.00011 0.00000 0.00013 0.00012 2.09712 A49 2.07575 -0.00004 0.00000 0.00014 0.00014 2.07589 A50 2.11043 -0.00006 0.00000 -0.00026 -0.00026 2.11017 A51 2.12065 0.00015 0.00000 0.00017 0.00016 2.12081 A52 2.08252 -0.00010 0.00000 -0.00049 -0.00050 2.08203 A53 2.08000 -0.00004 0.00000 0.00036 0.00035 2.08035 A54 2.06229 0.00043 0.00000 0.00035 0.00035 2.06264 A55 1.84798 0.00007 0.00000 0.00018 0.00018 1.84816 A56 1.94094 0.00008 0.00000 -0.00025 -0.00025 1.94069 A57 1.94058 -0.00008 0.00000 0.00032 0.00032 1.94090 A58 1.91115 -0.00012 0.00000 -0.00050 -0.00050 1.91065 A59 1.91008 0.00005 0.00000 0.00017 0.00017 1.91025 A60 1.91194 0.00001 0.00000 0.00007 0.00007 1.91201 A61 1.78480 -0.00012 0.00000 -0.00551 -0.00551 1.77929 A62 1.73494 0.00155 0.00000 0.05865 0.05598 1.79093 A63 1.39389 0.00143 0.00000 0.11271 0.11440 1.50829 A64 3.23196 0.00015 0.00000 0.01170 0.01165 3.24361 A65 2.95884 -0.00030 0.00000 -0.01650 -0.01650 2.94234 D1 2.17486 0.00038 0.00000 0.05729 0.05729 2.23215 D2 -0.97958 0.00025 0.00000 0.04714 0.04714 -0.93244 D3 -1.99878 0.00006 0.00000 0.05039 0.05039 -1.94839 D4 1.12996 -0.00006 0.00000 0.04024 0.04024 1.17021 D5 0.05591 -0.00020 0.00000 0.04251 0.04251 0.09841 D6 -3.09853 -0.00033 0.00000 0.03236 0.03236 -3.06617 D7 -3.03097 -0.00036 0.00000 -0.01054 -0.01053 -3.04150 D8 0.12158 -0.00010 0.00000 -0.03325 -0.03334 0.08825 D9 1.57699 -0.00016 0.00000 -0.02239 -0.02238 1.55461 D10 -1.38184 0.00014 0.00000 -0.00589 -0.00588 -1.38773 D11 1.13891 -0.00025 0.00000 -0.00455 -0.00453 1.13438 D12 -1.99173 0.00002 0.00000 -0.02726 -0.02733 -2.01906 D13 -0.53631 -0.00005 0.00000 -0.01640 -0.01638 -0.55270 D14 2.78803 0.00025 0.00000 0.00010 0.00012 2.78815 D15 -0.90847 -0.00011 0.00000 0.00190 0.00194 -0.90652 D16 2.24409 0.00015 0.00000 -0.02081 -0.02086 2.22322 D17 -2.58369 0.00009 0.00000 -0.00995 -0.00991 -2.59360 D18 0.74066 0.00039 0.00000 0.00655 0.00659 0.74725 D19 3.13730 -0.00026 0.00000 -0.01554 -0.01554 3.12176 D20 -0.01367 -0.00010 0.00000 -0.01005 -0.01004 -0.02371 D21 0.00829 -0.00014 0.00000 -0.00562 -0.00563 0.00266 D22 3.14050 0.00002 0.00000 -0.00013 -0.00013 3.14038 D23 3.13869 0.00033 0.00000 0.01948 0.01948 -3.12501 D24 -0.00572 0.00034 0.00000 0.01574 0.01574 0.01002 D25 -0.01550 0.00021 0.00000 0.00952 0.00952 -0.00599 D26 3.12327 0.00022 0.00000 0.00578 0.00577 3.12904 D27 0.00559 -0.00007 0.00000 -0.00367 -0.00367 0.00192 D28 3.13689 0.00009 0.00000 0.00217 0.00217 3.13906 D29 -3.12666 -0.00023 0.00000 -0.00915 -0.00915 -3.13581 D30 0.00464 -0.00006 0.00000 -0.00332 -0.00331 0.00133 D31 -0.01285 0.00021 0.00000 0.00947 0.00947 -0.00338 D32 3.12859 0.00020 0.00000 0.00991 0.00991 3.13850 D33 3.13892 0.00005 0.00000 0.00370 0.00370 -3.14057 D34 -0.00282 0.00004 0.00000 0.00413 0.00413 0.00132 D35 0.00585 -0.00013 0.00000 -0.00569 -0.00569 0.00015 D36 -3.13134 -0.00012 0.00000 -0.00490 -0.00490 -3.13624 D37 -3.13560 -0.00012 0.00000 -0.00613 -0.00613 3.14146 D38 0.01040 -0.00011 0.00000 -0.00534 -0.00534 0.00507 D39 0.02774 -0.00007 0.00000 -0.02234 -0.02234 0.00540 D40 -3.11351 -0.00003 0.00000 -0.02251 -0.02251 -3.13602 D41 -3.11400 -0.00008 0.00000 -0.02191 -0.02191 -3.13591 D42 0.02794 -0.00004 0.00000 -0.02208 -0.02208 0.00585 D43 0.00859 -0.00008 0.00000 -0.00398 -0.00398 0.00461 D44 -3.13010 -0.00008 0.00000 -0.00014 -0.00015 -3.13025 D45 -3.13747 -0.00010 0.00000 -0.00478 -0.00478 3.14093 D46 0.00702 -0.00010 0.00000 -0.00094 -0.00095 0.00608 D47 0.02077 0.00017 0.00000 -0.03370 -0.03366 -0.01289 D48 -3.11882 0.00009 0.00000 -0.03397 -0.03393 3.13044 D49 -3.13171 -0.00008 0.00000 -0.01100 -0.01115 3.14033 D50 0.01188 -0.00017 0.00000 -0.01126 -0.01141 0.00047 D51 1.66883 0.00007 0.00000 -0.02094 -0.02090 1.64793 D52 -1.47076 -0.00001 0.00000 -0.02120 -0.02116 -1.49192 D53 -1.64620 -0.00025 0.00000 -0.03983 -0.03976 -1.68596 D54 1.49740 -0.00033 0.00000 -0.04009 -0.04003 1.45737 D55 3.12088 -0.00050 0.00000 -0.15513 -0.15535 2.96553 D56 0.98968 -0.00079 0.00000 -0.15808 -0.15832 0.83136 D57 -1.07836 0.00024 0.00000 -0.14564 -0.14518 -1.22354 D58 1.26083 -0.00017 0.00000 -0.16346 -0.16434 1.09649 D59 -2.89131 0.00018 0.00000 -0.16127 -0.16221 -3.05352 D60 -3.12394 -0.00032 0.00000 -0.01056 -0.01056 -3.13450 D61 0.00715 -0.00010 0.00000 -0.00448 -0.00448 0.00266 D62 0.01570 -0.00024 0.00000 -0.01030 -0.01030 0.00539 D63 -3.13641 -0.00002 0.00000 -0.00423 -0.00423 -3.14063 D64 3.12320 0.00027 0.00000 0.00954 0.00954 3.13274 D65 -0.01198 0.00007 0.00000 0.00222 0.00222 -0.00976 D66 -0.01649 0.00019 0.00000 0.00928 0.00929 -0.00720 D67 3.13152 -0.00001 0.00000 0.00197 0.00197 3.13349 D68 -0.00404 0.00012 0.00000 0.00358 0.00358 -0.00046 D69 3.13865 0.00016 0.00000 0.00273 0.00273 3.14138 D70 -3.13532 -0.00009 0.00000 -0.00238 -0.00238 -3.13770 D71 0.00737 -0.00005 0.00000 -0.00324 -0.00324 0.00413 D72 -0.00735 0.00004 0.00000 0.00447 0.00447 -0.00288 D73 3.13711 0.00010 0.00000 0.00595 0.00595 -3.14013 D74 3.13313 0.00001 0.00000 0.00535 0.00535 3.13847 D75 -0.00560 0.00007 0.00000 0.00682 0.00682 0.00122 D76 0.00656 -0.00009 0.00000 -0.00546 -0.00546 0.00110 D77 -3.13526 0.00000 0.00000 -0.00255 -0.00254 -3.13781 D78 -3.13765 -0.00014 0.00000 -0.00681 -0.00681 3.13872 D79 0.00371 -0.00005 0.00000 -0.00389 -0.00389 -0.00018 D80 -0.02882 -0.00006 0.00000 -0.00127 -0.00127 -0.03009 D81 3.11555 -0.00000 0.00000 0.00016 0.00016 3.11571 D82 0.00563 -0.00003 0.00000 -0.00156 -0.00156 0.00407 D83 3.14081 0.00016 0.00000 0.00574 0.00575 -3.13663 D84 -3.13573 -0.00013 0.00000 -0.00454 -0.00454 -3.14026 D85 -0.00054 0.00007 0.00000 0.00277 0.00277 0.00223 D86 -3.08471 -0.00029 0.00000 -0.02630 -0.02630 -3.11101 D87 -1.01021 -0.00035 0.00000 -0.02692 -0.02692 -1.03713 D88 1.12544 -0.00035 0.00000 -0.02678 -0.02678 1.09866 D89 -2.31980 0.00034 0.00000 0.14179 0.13902 -2.18078 Item Value Threshold Converged? Maximum Force 0.006039 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.206563 0.001800 NO RMS Displacement 0.039556 0.001200 NO Predicted change in Energy=-4.409948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053342 0.020501 -0.028538 2 6 0 0.075816 0.000126 1.479570 3 6 0 1.190973 0.472604 2.180120 4 6 0 1.218377 0.482466 3.566297 5 6 0 0.109958 0.008521 4.260217 6 6 0 -1.017047 -0.467186 3.593114 7 6 0 -1.027438 -0.465564 2.208569 8 1 0 -1.892158 -0.818927 1.659134 9 1 0 -1.865927 -0.824855 4.157586 10 7 0 0.129054 0.010479 5.714575 11 8 0 1.130464 0.439937 6.288101 12 8 0 -0.858087 -0.418091 6.314781 13 1 0 2.080855 0.845343 4.105872 14 1 0 2.052506 0.835044 1.632691 15 6 0 -0.296349 -1.304375 -0.662804 16 6 0 -0.246272 -1.507945 -2.118903 17 6 0 0.109980 -0.496054 -3.008714 18 6 0 0.142890 -0.708675 -4.386981 19 6 0 -0.186379 -1.961553 -4.901063 20 6 0 -0.542740 -2.990952 -4.022294 21 6 0 -0.567887 -2.762647 -2.658553 22 1 0 -0.841673 -3.572414 -1.991783 23 1 0 -0.794127 -3.963519 -4.428451 24 8 0 -0.186162 -2.280779 -6.230137 25 6 0 0.138891 -1.256711 -7.169062 26 1 0 0.048429 -1.713928 -8.151571 27 1 0 -0.555480 -0.416076 -7.093062 28 1 0 1.162210 -0.899909 -7.026486 29 1 0 0.424991 0.105631 -5.039501 30 1 0 0.367027 0.488136 -2.637848 31 1 0 -0.581004 -2.133643 -0.048433 32 1 0 -0.687968 0.756002 -0.353510 33 1 0 1.026825 0.342212 -0.394933 34 8 0 -2.316480 -0.867837 -0.624636 35 1 0 -2.684886 -1.579714 -1.162246 36 8 0 1.612987 -2.088994 -0.416464 37 1 0 1.713258 -2.102361 0.544646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508413 0.000000 3 C 2.525227 1.399136 0.000000 4 C 3.807040 2.427453 1.386483 0.000000 5 C 4.289145 2.780869 2.389721 1.390950 0.000000 6 C 3.807878 2.424830 2.784800 2.428926 1.393364 7 C 2.531599 1.401955 2.408800 2.790318 2.393259 8 H 2.708846 2.139162 3.383072 3.873800 3.385081 9 H 4.682078 3.409212 3.865024 3.401712 2.146898 10 N 5.743621 4.235352 3.719355 2.454485 1.454485 11 O 6.421530 4.942437 4.108556 2.723555 2.310814 12 O 6.423454 4.942301 4.699724 3.560459 2.310918 13 H 4.678090 3.410577 2.153914 1.080134 2.146748 14 H 2.723935 2.151241 1.083181 2.135161 3.370537 15 C 1.509925 2.535744 3.667697 4.834511 5.111254 16 C 2.606826 3.914975 4.946701 6.199067 6.566562 17 C 3.025142 4.515756 5.388027 6.739199 7.286422 18 C 4.419925 5.909595 6.754310 8.113576 8.676951 19 C 5.265691 6.680524 7.613499 8.924279 9.375396 20 C 5.037285 6.292826 7.312449 8.529529 8.833054 21 C 3.879281 5.017104 6.080559 7.243636 7.483865 22 H 4.190993 5.065088 6.156183 7.181790 7.267476 23 H 5.995819 7.167426 8.203232 9.366587 9.596219 24 O 6.619145 8.044299 8.956005 10.275133 10.741327 25 C 7.254355 8.739706 9.565804 10.928767 11.499133 26 H 8.306138 9.782515 10.622154 11.979205 12.530885 27 H 7.104137 8.605915 9.477962 10.843241 11.380687 28 H 7.144790 8.622256 9.308395 10.682751 11.371989 29 H 5.025447 6.529268 7.269410 8.650504 9.305559 30 H 2.669378 4.156452 4.887939 6.262287 6.919495 31 H 2.245691 2.705398 3.859906 4.811244 4.861148 32 H 1.093667 2.124829 3.167020 4.367363 4.741508 33 H 1.088767 2.129602 2.583572 3.968338 4.756303 34 O 2.600102 3.302139 4.686754 5.646455 5.524255 35 H 3.368066 4.134799 5.514136 6.468938 6.303709 36 O 2.651970 3.212828 3.671801 4.757153 5.341349 37 H 2.755069 2.824137 3.094835 4.007071 4.564194 6 7 8 9 10 6 C 0.000000 7 C 1.384585 0.000000 8 H 2.151702 1.083737 0.000000 9 H 1.080348 2.151934 2.498597 0.000000 10 N 2.458111 3.722388 4.606497 2.664948 0.000000 11 O 3.563373 4.703089 5.669948 3.888078 1.231335 12 O 2.726746 4.109976 4.785919 2.415510 1.232220 13 H 3.403330 3.870365 4.953903 4.285946 2.663541 14 H 3.867973 3.392532 4.277464 4.948179 4.587085 15 C 4.396946 3.079429 2.858962 5.092119 6.525395 16 C 5.856997 4.519269 4.178188 6.517991 7.988108 17 C 6.697399 5.339915 5.089362 7.440979 8.738004 18 C 8.067570 6.702988 6.380366 8.778295 10.127132 19 C 8.664536 7.313838 6.873969 9.282892 10.801860 20 C 8.036716 6.740636 6.230348 8.564650 10.211097 21 C 6.674896 5.401543 4.916723 7.204145 8.847895 22 H 6.392517 5.227809 4.691951 6.812702 8.553794 23 H 8.753259 7.506008 6.939223 9.204347 10.932790 24 O 10.023759 8.672630 8.202928 10.622905 12.166568 25 C 10.852833 9.482943 9.069391 11.510810 12.945809 26 H 11.858635 10.490396 10.040758 12.488817 13.973192 27 H 10.696262 9.313728 8.862840 11.334084 12.833008 28 H 10.849531 9.501024 9.207373 11.587006 12.815259 29 H 8.770954 7.414198 7.148125 9.523682 10.758568 30 H 6.453929 5.132430 5.027562 7.272411 8.369454 31 H 4.028409 2.841805 2.522576 4.588524 6.189807 32 H 4.144916 2.858621 2.825104 4.923077 6.168062 33 H 4.553796 3.413316 3.753385 5.518649 6.184022 34 O 4.431531 3.138551 2.323369 4.803591 6.851107 35 H 5.160703 3.918017 3.027771 5.435174 7.598529 36 O 5.062021 4.061794 4.266992 5.884116 6.648270 37 H 4.406986 3.599884 3.986015 5.243656 5.805340 11 12 13 14 15 11 O 0.000000 12 O 2.165931 0.000000 13 H 2.414481 3.887534 0.000000 14 H 4.762259 5.653659 2.473365 0.000000 15 C 7.307085 7.056043 5.745665 3.919634 0.000000 16 C 8.738842 8.525791 7.049916 4.984821 1.471112 17 C 9.399373 9.373941 7.503401 5.204601 2.514314 18 C 10.782020 10.752399 8.848685 6.501242 3.797009 19 C 11.519488 11.341455 9.702778 7.451409 4.290316 20 C 10.994309 10.657118 9.363092 7.304273 3.767150 21 C 9.653163 9.279110 8.111158 6.182606 2.486625 22 H 9.409822 8.885326 8.077075 6.398342 2.684691 23 H 11.744741 11.313318 10.209082 8.238141 4.636693 24 O 12.877968 12.700238 11.033815 8.748946 5.653379 25 C 13.599892 13.546633 11.632454 9.247065 6.520973 26 H 14.639468 14.552535 12.685643 10.307539 7.507878 27 H 13.514092 13.411257 11.574004 9.192696 6.496494 28 H 13.381869 13.501968 11.305716 8.876037 6.541210 29 H 11.354471 11.438544 9.323460 6.906446 4.654451 30 H 8.958667 9.081394 6.967249 4.604203 2.748447 31 H 7.050113 6.596240 5.763515 4.309833 1.070592 32 H 6.893300 6.773001 5.249805 3.385475 2.119948 33 H 6.684552 7.010793 4.649878 2.325116 2.129270 34 O 7.834387 7.105257 6.682009 5.204168 2.067112 35 H 8.610664 7.784118 7.506414 6.007130 2.455679 36 O 7.181887 7.362593 5.411170 3.597529 2.078912 37 H 6.307948 6.537816 4.637502 3.150759 2.476537 16 17 18 19 20 16 C 0.000000 17 C 1.393773 0.000000 18 C 2.436074 1.394959 0.000000 19 C 2.819532 2.411742 1.393701 0.000000 20 C 2.431069 2.770903 2.410783 1.399604 0.000000 21 C 1.403188 2.391560 2.776953 2.411669 1.382947 22 H 2.152370 3.376949 3.861003 3.389424 2.133175 23 H 3.415259 3.854397 3.387289 2.144898 1.083534 24 O 4.183674 3.694659 2.444793 1.366873 2.346501 25 C 5.071053 4.229413 2.835549 2.397170 3.657098 26 H 6.043373 5.285450 3.897640 3.268372 4.362476 27 H 5.101965 4.138978 2.810020 2.707322 4.007464 28 H 5.141780 4.172862 2.835943 2.731887 4.037882 29 H 3.403544 2.141344 1.080952 2.160136 3.400006 30 H 2.151693 1.082703 2.131211 3.380736 3.853365 31 H 2.188696 3.452885 4.623586 4.871689 4.065465 32 H 2.904679 3.042116 4.370868 5.321365 5.246020 33 H 2.831242 2.893984 4.221628 5.204267 5.170228 34 O 2.632173 3.421953 4.497674 4.901160 4.381535 35 H 2.620531 3.520659 4.376521 4.512991 3.841908 36 O 2.587036 3.393559 4.453253 4.833796 4.296824 37 H 3.359699 4.216288 5.359977 5.769245 5.170692 21 22 23 24 25 21 C 0.000000 22 H 1.084097 0.000000 23 H 2.150771 2.468314 0.000000 24 O 3.624102 4.479025 2.539155 0.000000 25 C 4.807501 5.755711 3.963367 1.426869 0.000000 26 H 5.626090 6.495325 4.430821 2.016993 1.087453 27 H 5.017112 6.005616 4.443135 2.087618 1.092974 28 H 5.053896 6.042025 4.467969 2.087841 1.093077 29 H 3.857685 4.941765 4.291574 2.736069 2.544181 30 H 3.382615 4.285607 4.936777 4.569184 4.860909 31 H 2.684873 2.431999 4.751675 6.196048 7.210452 32 H 4.208151 4.630631 6.236207 6.633896 7.154471 33 H 4.160196 4.622284 6.174500 6.511606 7.016680 34 O 3.284008 3.370294 5.135155 6.160869 7.000685 35 H 2.849553 2.838383 4.463809 5.693736 6.645290 36 O 3.199528 3.272235 5.040246 6.088719 6.961554 37 H 3.987491 3.888727 5.872187 7.038274 7.918020 26 27 28 29 30 26 H 0.000000 27 H 1.780327 0.000000 28 H 1.780155 1.785773 0.000000 29 H 3.624579 2.334655 2.345786 0.000000 30 H 5.945732 4.638701 4.671095 2.432613 0.000000 31 H 8.138377 7.251033 7.297542 5.562115 3.804939 32 H 8.212952 6.841993 7.119958 4.860058 2.530408 33 H 8.083959 6.924133 6.748236 4.689369 2.342497 34 O 7.934949 6.719059 7.286014 5.287186 3.618411 35 H 7.505977 6.408042 7.046389 5.248317 3.970841 36 O 7.900657 7.216499 6.731234 5.253587 3.623336 37 H 8.862658 8.144035 7.685803 6.141461 4.318713 31 32 33 34 35 31 H 0.000000 32 H 2.907673 0.000000 33 H 2.972379 1.764498 0.000000 34 O 2.223995 2.315689 3.562958 0.000000 35 H 2.444123 3.177625 4.249631 0.965151 0.000000 36 O 2.225092 3.659556 2.500962 4.120105 4.391727 37 H 2.369885 3.839636 2.707385 4.373792 4.746610 36 37 36 O 0.000000 37 H 0.966419 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.220942 -0.497957 -0.723679 2 6 0 1.701758 -0.349593 -0.477746 3 6 0 2.506370 -1.477593 -0.283336 4 6 0 3.872704 -1.359928 -0.079324 5 6 0 4.439992 -0.089969 -0.067992 6 6 0 3.667378 1.053540 -0.260135 7 6 0 2.305164 0.915810 -0.466246 8 1 0 1.677434 1.784053 -0.629318 9 1 0 4.135271 2.027270 -0.251342 10 7 0 5.871773 0.045802 0.149022 11 8 0 6.540557 -0.975309 0.311034 12 8 0 6.358344 1.177809 0.162239 13 1 0 4.492350 -2.231446 0.072947 14 1 0 2.056449 -2.462900 -0.288093 15 6 0 -0.647099 0.334729 0.189016 16 6 0 -2.114222 0.226803 0.180355 17 6 0 -2.800755 -0.633669 -0.674549 18 6 0 -4.193392 -0.714081 -0.671845 19 6 0 -4.929887 0.081148 0.204276 20 6 0 -4.257312 0.948329 1.072913 21 6 0 -2.875976 1.013331 1.057874 22 1 0 -2.370823 1.687083 1.740622 23 1 0 -4.835886 1.561140 1.753912 24 8 0 -6.293889 0.082378 0.292818 25 6 0 -7.027487 -0.760935 -0.594093 26 1 0 -8.077484 -0.581120 -0.375628 27 1 0 -6.824115 -0.508617 -1.637917 28 1 0 -6.794904 -1.814782 -0.420517 29 1 0 -4.683485 -1.395740 -1.352732 30 1 0 -2.254689 -1.260408 -1.368275 31 1 0 -0.197256 1.021278 0.876372 32 1 0 0.009900 -0.199529 -1.754460 33 1 0 -0.054857 -1.545643 -0.615497 34 8 0 -0.590266 1.942038 -1.109553 35 1 0 -1.255477 2.529256 -0.729837 36 8 0 -0.488665 -0.989319 1.783904 37 1 0 0.457444 -0.971061 1.980142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1790915 0.0974285 0.0951792 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.4297841226 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.12D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.33D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999973 0.007380 0.000266 -0.000155 Ang= 0.85 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23452848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2029 995. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2082. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2389 1761. Error on total polarization charges = 0.02535 SCF Done: E(RB3LYP) = -1012.37342753 A.U. after 15 cycles NFock= 15 Conv=0.19D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102726 0.000101135 -0.000046150 2 6 0.000021360 -0.000003474 -0.000043447 3 6 0.000020979 -0.000113021 -0.000049120 4 6 0.000016964 0.000025443 -0.000006961 5 6 -0.000062619 -0.000034648 -0.002010345 6 6 0.000001221 0.000038572 -0.000022561 7 6 -0.000045794 0.000062621 0.000015168 8 1 -0.000005086 0.000010708 -0.000137025 9 1 0.000009219 -0.000025316 -0.000012660 10 7 -0.000652735 -0.000282319 0.002190914 11 8 0.000044857 0.000011224 0.000183237 12 8 0.000655031 0.000305311 -0.000276644 13 1 -0.000001740 -0.000003762 -0.000011066 14 1 0.000030120 0.000000611 0.000008342 15 6 0.000024183 -0.000523228 0.000748468 16 6 -0.000178575 -0.000005883 0.000017061 17 6 0.000063354 0.000037818 -0.000048163 18 6 -0.000066420 0.000048383 0.000017583 19 6 0.000245811 -0.000069667 0.000007117 20 6 0.000008158 -0.000009974 -0.000009651 21 6 0.000094242 -0.000060718 -0.000013721 22 1 0.000029111 -0.000014875 0.000018201 23 1 0.000003200 -0.000000059 0.000005801 24 8 -0.000360083 0.000124277 -0.000030215 25 6 0.000152253 -0.000055547 -0.000012999 26 1 0.000055883 -0.000018269 0.000008943 27 1 -0.000040371 -0.000034750 -0.000054366 28 1 -0.000011917 0.000034896 0.000043795 29 1 0.000004416 -0.000005840 0.000034014 30 1 -0.000001875 0.000003277 0.000005601 31 1 0.000256730 0.000510830 -0.000429233 32 1 -0.000105267 -0.000016179 0.000049596 33 1 -0.000034888 -0.000030885 -0.000023418 34 8 -0.000025500 -0.000191171 0.000231979 35 1 0.000103717 0.000125183 -0.000222028 36 8 0.000027872 -0.000222644 -0.000162248 37 1 -0.000173085 0.000281938 0.000036201 ------------------------------------------------------------------- Cartesian Forces: Max 0.002190914 RMS 0.000329995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002098705 RMS 0.000181263 Search for a saddle point. Step number 43 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 35 39 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03681 0.00051 0.00147 0.00186 0.00527 Eigenvalues --- 0.00623 0.00763 0.01293 0.01387 0.01493 Eigenvalues --- 0.01592 0.01716 0.01809 0.01896 0.02092 Eigenvalues --- 0.02154 0.02193 0.02267 0.02403 0.02449 Eigenvalues --- 0.02583 0.02603 0.02694 0.02716 0.02856 Eigenvalues --- 0.03145 0.03155 0.03225 0.03682 0.03924 Eigenvalues --- 0.03991 0.04504 0.04874 0.06100 0.07340 Eigenvalues --- 0.07814 0.08443 0.08786 0.08831 0.09036 Eigenvalues --- 0.10163 0.10776 0.10833 0.11087 0.11566 Eigenvalues --- 0.11810 0.11843 0.12101 0.12337 0.12711 Eigenvalues --- 0.13648 0.14737 0.15907 0.17693 0.18215 Eigenvalues --- 0.18571 0.18786 0.19033 0.19173 0.19568 Eigenvalues --- 0.19664 0.20184 0.22212 0.23584 0.23980 Eigenvalues --- 0.24887 0.27124 0.27458 0.29437 0.29721 Eigenvalues --- 0.31373 0.32513 0.32606 0.32932 0.33192 Eigenvalues --- 0.33206 0.33472 0.34002 0.34523 0.34670 Eigenvalues --- 0.34712 0.34923 0.34963 0.35305 0.35314 Eigenvalues --- 0.35632 0.38247 0.38719 0.38879 0.39266 Eigenvalues --- 0.41288 0.42448 0.42664 0.43406 0.44034 Eigenvalues --- 0.45147 0.48005 0.48805 0.48989 0.49480 Eigenvalues --- 0.49533 0.61621 0.91591 1.04443 2.06059 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D8 D12 1 -0.58117 0.50836 0.20594 -0.19432 -0.19065 D16 D49 D47 D15 D11 1 -0.19006 0.17860 -0.17197 0.16736 0.16677 RFO step: Lambda0=2.386605301D-08 Lambda=-2.12023121D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06352862 RMS(Int)= 0.00671376 Iteration 2 RMS(Cart)= 0.00692375 RMS(Int)= 0.00020148 Iteration 3 RMS(Cart)= 0.00018975 RMS(Int)= 0.00006858 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00006858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85049 -0.00017 0.00000 -0.00035 -0.00035 2.85013 R2 2.85334 -0.00009 0.00000 0.00153 0.00153 2.85488 R3 2.06673 0.00004 0.00000 -0.00058 -0.00058 2.06615 R4 2.05747 -0.00003 0.00000 0.00010 0.00010 2.05757 R5 2.64398 -0.00002 0.00000 -0.00044 -0.00044 2.64354 R6 2.64931 -0.00010 0.00000 0.00039 0.00039 2.64970 R7 2.62007 0.00002 0.00000 0.00050 0.00050 2.62057 R8 2.04691 0.00002 0.00000 -0.00001 -0.00001 2.04691 R9 2.62851 0.00006 0.00000 -0.00028 -0.00028 2.62823 R10 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04114 R11 2.63308 0.00006 0.00000 0.00019 0.00018 2.63326 R12 2.74858 0.00210 0.00000 -0.00254 -0.00254 2.74603 R13 2.61649 0.00001 0.00000 -0.00000 0.00000 2.61649 R14 2.04156 -0.00001 0.00000 0.00002 0.00002 2.04158 R15 2.04797 0.00007 0.00000 0.00056 0.00056 2.04852 R16 2.32689 0.00013 0.00000 0.00053 0.00053 2.32742 R17 2.32856 -0.00077 0.00000 -0.00459 -0.00459 2.32396 R18 2.78000 0.00001 0.00000 0.00018 0.00018 2.78018 R19 2.02313 -0.00068 0.00000 -0.00419 -0.00412 2.01901 R20 3.90628 -0.00008 0.00000 0.00299 0.00299 3.90927 R21 3.92857 -0.00004 0.00000 0.00774 0.00772 3.93629 R22 2.63385 0.00005 0.00000 0.00090 0.00090 2.63475 R23 2.65164 0.00002 0.00000 0.00050 0.00050 2.65214 R24 2.63609 -0.00002 0.00000 -0.00070 -0.00070 2.63539 R25 2.04601 0.00000 0.00000 0.00004 0.00004 2.04605 R26 2.63371 0.00004 0.00000 0.00055 0.00055 2.63427 R27 2.04270 -0.00002 0.00000 -0.00012 -0.00012 2.04258 R28 2.64487 0.00003 0.00000 -0.00016 -0.00016 2.64471 R29 2.58302 0.00003 0.00000 -0.00115 -0.00115 2.58187 R30 2.61339 0.00001 0.00000 0.00043 0.00043 2.61382 R31 2.04758 -0.00000 0.00000 -0.00007 -0.00007 2.04752 R32 2.04865 0.00001 0.00000 0.00014 0.00014 2.04878 R33 2.69639 -0.00001 0.00000 0.00010 0.00010 2.69649 R34 2.05499 -0.00001 0.00000 -0.00014 -0.00014 2.05485 R35 2.06542 -0.00000 0.00000 -0.00004 -0.00004 2.06538 R36 2.06562 0.00001 0.00000 0.00015 0.00015 2.06577 R37 4.20481 -0.00015 0.00000 -0.01114 -0.01116 4.19366 R38 1.82387 -0.00002 0.00000 -0.00135 -0.00135 1.82252 R39 1.82627 0.00001 0.00000 -0.00020 -0.00020 1.82607 A1 1.99498 -0.00018 0.00000 -0.00455 -0.00455 1.99043 A2 1.89258 -0.00001 0.00000 0.00279 0.00279 1.89537 A3 1.90406 0.00013 0.00000 0.00147 0.00145 1.90551 A4 1.88419 0.00015 0.00000 0.00149 0.00150 1.88569 A5 1.90179 -0.00009 0.00000 -0.00341 -0.00342 1.89837 A6 1.88319 0.00001 0.00000 0.00265 0.00265 1.88584 A7 2.10356 0.00014 0.00000 0.00321 0.00321 2.10676 A8 2.10906 -0.00021 0.00000 -0.00409 -0.00410 2.10496 A9 2.07035 0.00008 0.00000 0.00098 0.00098 2.07133 A10 2.11618 -0.00004 0.00000 -0.00054 -0.00054 2.11564 A11 2.08735 0.00004 0.00000 0.00108 0.00108 2.08843 A12 2.07965 -0.00000 0.00000 -0.00055 -0.00055 2.07911 A13 2.07213 0.00001 0.00000 -0.00001 -0.00001 2.07212 A14 2.11485 -0.00001 0.00000 -0.00000 -0.00000 2.11484 A15 2.09620 0.00001 0.00000 0.00001 0.00001 2.09621 A16 2.12002 -0.00003 0.00000 0.00017 0.00017 2.12019 A17 2.08050 -0.00000 0.00000 -0.00008 -0.00008 2.08042 A18 2.08267 0.00003 0.00000 -0.00009 -0.00009 2.08257 A19 2.07650 0.00000 0.00000 0.00028 0.00028 2.07679 A20 2.09257 0.00001 0.00000 -0.00014 -0.00014 2.09243 A21 2.11410 -0.00001 0.00000 -0.00014 -0.00014 2.11396 A22 2.11117 -0.00001 0.00000 -0.00089 -0.00090 2.11027 A23 2.06302 -0.00012 0.00000 -0.00106 -0.00108 2.06194 A24 2.10898 0.00013 0.00000 0.00201 0.00199 2.11096 A25 2.06790 0.00013 0.00000 -0.00031 -0.00031 2.06759 A26 2.06697 0.00006 0.00000 0.00049 0.00049 2.06747 A27 2.14832 -0.00020 0.00000 -0.00019 -0.00019 2.14813 A28 2.12859 -0.00005 0.00000 -0.00038 -0.00039 2.12820 A29 2.09460 0.00005 0.00000 0.00074 0.00069 2.09530 A30 1.60408 0.00008 0.00000 0.00847 0.00847 1.61254 A31 1.63953 -0.00008 0.00000 0.00471 0.00472 1.64426 A32 2.05994 -0.00000 0.00000 -0.00040 -0.00036 2.05958 A33 1.65165 -0.00004 0.00000 -0.00071 -0.00071 1.65094 A34 1.60460 0.00002 0.00000 -0.00019 -0.00019 1.60441 A35 1.46373 -0.00004 0.00000 -0.00406 -0.00405 1.45968 A36 2.14140 -0.00004 0.00000 0.00031 0.00031 2.14171 A37 2.09047 0.00004 0.00000 -0.00059 -0.00059 2.08988 A38 2.05131 0.00000 0.00000 0.00029 0.00028 2.05160 A39 2.12486 0.00000 0.00000 -0.00016 -0.00016 2.12470 A40 2.09665 -0.00001 0.00000 -0.00010 -0.00010 2.09655 A41 2.06166 0.00000 0.00000 0.00026 0.00026 2.06192 A42 2.08966 0.00000 0.00000 -0.00003 -0.00003 2.08963 A43 2.08032 -0.00003 0.00000 -0.00008 -0.00008 2.08025 A44 2.11320 0.00002 0.00000 0.00011 0.00011 2.11331 A45 2.08258 -0.00001 0.00000 0.00032 0.00032 2.08290 A46 2.17556 0.00006 0.00000 -0.00011 -0.00011 2.17546 A47 2.02503 -0.00005 0.00000 -0.00022 -0.00022 2.02481 A48 2.09712 0.00001 0.00000 0.00002 0.00002 2.09714 A49 2.07589 -0.00000 0.00000 0.00000 0.00000 2.07589 A50 2.11017 -0.00001 0.00000 -0.00002 -0.00002 2.11015 A51 2.12081 -0.00001 0.00000 -0.00046 -0.00046 2.12035 A52 2.08203 -0.00000 0.00000 -0.00001 -0.00001 2.08202 A53 2.08035 0.00002 0.00000 0.00047 0.00047 2.08082 A54 2.06264 0.00012 0.00000 0.00034 0.00034 2.06298 A55 1.84816 -0.00001 0.00000 -0.00036 -0.00036 1.84781 A56 1.94069 0.00002 0.00000 -0.00056 -0.00056 1.94013 A57 1.94090 -0.00002 0.00000 0.00033 0.00033 1.94123 A58 1.91065 -0.00001 0.00000 0.00046 0.00046 1.91112 A59 1.91025 0.00000 0.00000 -0.00000 -0.00000 1.91024 A60 1.91201 0.00001 0.00000 0.00013 0.00013 1.91214 A61 1.77929 -0.00013 0.00000 -0.01218 -0.01218 1.76711 A62 1.79093 -0.00029 0.00000 -0.01164 -0.01230 1.77863 A63 1.50829 -0.00013 0.00000 0.02903 0.02968 1.53797 A64 3.24361 0.00000 0.00000 0.01318 0.01319 3.25680 A65 2.94234 0.00004 0.00000 -0.00718 -0.00719 2.93515 D1 2.23215 -0.00020 0.00000 -0.08140 -0.08140 2.15075 D2 -0.93244 -0.00019 0.00000 -0.07623 -0.07623 -1.00867 D3 -1.94839 -0.00013 0.00000 -0.08046 -0.08046 -2.02885 D4 1.17021 -0.00011 0.00000 -0.07528 -0.07529 1.09492 D5 0.09841 -0.00006 0.00000 -0.07492 -0.07491 0.02350 D6 -3.06617 -0.00004 0.00000 -0.06974 -0.06974 -3.13591 D7 -3.04150 0.00000 0.00000 -0.02184 -0.02185 -3.06334 D8 0.08825 0.00001 0.00000 -0.02650 -0.02651 0.06174 D9 1.55461 0.00001 0.00000 -0.02631 -0.02632 1.52829 D10 -1.38773 -0.00003 0.00000 -0.01913 -0.01913 -1.40686 D11 1.13438 0.00002 0.00000 -0.02352 -0.02352 1.11086 D12 -2.01906 0.00002 0.00000 -0.02818 -0.02819 -2.04725 D13 -0.55270 0.00002 0.00000 -0.02800 -0.02800 -0.58069 D14 2.78815 -0.00002 0.00000 -0.02081 -0.02081 2.76734 D15 -0.90652 -0.00002 0.00000 -0.02565 -0.02565 -0.93217 D16 2.22322 -0.00002 0.00000 -0.03031 -0.03031 2.19291 D17 -2.59360 -0.00002 0.00000 -0.03012 -0.03012 -2.62372 D18 0.74725 -0.00006 0.00000 -0.02294 -0.02293 0.72431 D19 3.12176 0.00001 0.00000 0.00902 0.00903 3.13079 D20 -0.02371 -0.00001 0.00000 0.00883 0.00884 -0.01487 D21 0.00266 -0.00000 0.00000 0.00403 0.00403 0.00669 D22 3.14038 -0.00002 0.00000 0.00383 0.00383 -3.13898 D23 -3.12501 -0.00000 0.00000 -0.00723 -0.00722 -3.13223 D24 0.01002 -0.00002 0.00000 0.00479 0.00478 0.01480 D25 -0.00599 0.00001 0.00000 -0.00212 -0.00212 -0.00810 D26 3.12904 -0.00000 0.00000 0.00989 0.00988 3.13892 D27 0.00192 -0.00001 0.00000 -0.00194 -0.00194 -0.00002 D28 3.13906 -0.00001 0.00000 -0.00265 -0.00265 3.13640 D29 -3.13581 0.00001 0.00000 -0.00175 -0.00175 -3.13755 D30 0.00133 0.00001 0.00000 -0.00246 -0.00246 -0.00114 D31 -0.00338 0.00001 0.00000 -0.00213 -0.00213 -0.00551 D32 3.13850 0.00001 0.00000 -0.00253 -0.00253 3.13597 D33 -3.14057 0.00001 0.00000 -0.00143 -0.00143 3.14119 D34 0.00132 0.00001 0.00000 -0.00182 -0.00182 -0.00050 D35 0.00015 0.00001 0.00000 0.00398 0.00398 0.00413 D36 -3.13624 -0.00001 0.00000 0.00254 0.00253 -3.13370 D37 3.14146 0.00000 0.00000 0.00438 0.00437 -3.13735 D38 0.00507 -0.00001 0.00000 0.00293 0.00293 0.00800 D39 0.00540 -0.00002 0.00000 0.00706 0.00706 0.01246 D40 -3.13602 -0.00002 0.00000 0.00741 0.00741 -3.12861 D41 -3.13591 -0.00001 0.00000 0.00668 0.00668 -3.12923 D42 0.00585 -0.00002 0.00000 0.00702 0.00702 0.01288 D43 0.00461 -0.00002 0.00000 -0.00179 -0.00179 0.00281 D44 -3.13025 -0.00000 0.00000 -0.01411 -0.01412 3.13882 D45 3.14093 -0.00000 0.00000 -0.00033 -0.00033 3.14060 D46 0.00608 0.00002 0.00000 -0.01265 -0.01266 -0.00658 D47 -0.01289 -0.00002 0.00000 0.00926 0.00926 -0.00363 D48 3.13044 -0.00005 0.00000 0.01122 0.01122 -3.14152 D49 3.14033 -0.00003 0.00000 0.01382 0.01382 -3.12904 D50 0.00047 -0.00006 0.00000 0.01578 0.01579 0.01626 D51 1.64793 0.00004 0.00000 0.01881 0.01881 1.66673 D52 -1.49192 0.00001 0.00000 0.02077 0.02077 -1.47116 D53 -1.68596 0.00006 0.00000 0.00384 0.00383 -1.68213 D54 1.45737 0.00004 0.00000 0.00580 0.00580 1.46317 D55 2.96553 -0.00019 0.00000 -0.24548 -0.24546 2.72006 D56 0.83136 -0.00015 0.00000 -0.24603 -0.24601 0.58534 D57 -1.22354 -0.00014 0.00000 -0.24554 -0.24557 -1.46911 D58 1.09649 -0.00006 0.00000 -0.10079 -0.10074 0.99575 D59 -3.05352 -0.00012 0.00000 -0.10080 -0.10075 3.12892 D60 -3.13450 -0.00001 0.00000 0.00442 0.00442 -3.13007 D61 0.00266 -0.00001 0.00000 0.00513 0.00513 0.00780 D62 0.00539 0.00002 0.00000 0.00250 0.00250 0.00789 D63 -3.14063 0.00002 0.00000 0.00321 0.00321 -3.13742 D64 3.13274 -0.00001 0.00000 -0.00547 -0.00547 3.12727 D65 -0.00976 0.00001 0.00000 -0.00334 -0.00334 -0.01310 D66 -0.00720 -0.00003 0.00000 -0.00361 -0.00361 -0.01081 D67 3.13349 -0.00002 0.00000 -0.00148 -0.00148 3.13201 D68 -0.00046 0.00000 0.00000 0.00042 0.00042 -0.00004 D69 3.14138 0.00000 0.00000 0.00196 0.00196 -3.13985 D70 -3.13770 0.00000 0.00000 -0.00028 -0.00028 -3.13798 D71 0.00413 0.00000 0.00000 0.00126 0.00126 0.00539 D72 -0.00288 -0.00001 0.00000 -0.00232 -0.00232 -0.00520 D73 -3.14013 -0.00000 0.00000 0.00036 0.00036 -3.13977 D74 3.13847 -0.00001 0.00000 -0.00389 -0.00389 3.13458 D75 0.00122 -0.00001 0.00000 -0.00121 -0.00121 0.00001 D76 0.00110 -0.00001 0.00000 0.00125 0.00124 0.00235 D77 -3.13781 0.00000 0.00000 0.00042 0.00042 -3.13739 D78 3.13872 -0.00001 0.00000 -0.00121 -0.00121 3.13751 D79 -0.00018 0.00000 0.00000 -0.00203 -0.00203 -0.00222 D80 -0.03009 0.00012 0.00000 -0.02588 -0.02588 -0.05597 D81 3.11571 0.00012 0.00000 -0.02328 -0.02328 3.09243 D82 0.00407 0.00003 0.00000 0.00178 0.00178 0.00585 D83 -3.13663 0.00002 0.00000 -0.00034 -0.00034 -3.13697 D84 -3.14026 0.00002 0.00000 0.00263 0.00263 -3.13764 D85 0.00223 0.00000 0.00000 0.00050 0.00050 0.00273 D86 -3.11101 -0.00012 0.00000 0.01184 0.01184 -3.09917 D87 -1.03713 -0.00013 0.00000 0.01188 0.01188 -1.02525 D88 1.09866 -0.00011 0.00000 0.01188 0.01188 1.11054 D89 -2.18078 0.00022 0.00000 0.09510 0.09493 -2.08586 Item Value Threshold Converged? Maximum Force 0.002099 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.260630 0.001800 NO RMS Displacement 0.064932 0.001200 NO Predicted change in Energy=-1.340981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064945 0.025002 -0.026371 2 6 0 0.073550 0.008804 1.481744 3 6 0 1.207809 0.412554 2.194044 4 6 0 1.222945 0.413919 3.580708 5 6 0 0.081943 0.003705 4.262006 6 6 0 -1.066279 -0.398156 3.582424 7 6 0 -1.063582 -0.391406 2.197858 8 1 0 -1.938453 -0.700153 1.637146 9 1 0 -1.940803 -0.704989 4.137613 10 7 0 0.088833 -0.005646 5.715098 11 8 0 1.107467 0.365209 6.299672 12 8 0 -0.922607 -0.384043 6.303472 13 1 0 2.100750 0.721295 4.129934 14 1 0 2.094200 0.727194 1.656844 15 6 0 -0.254271 -1.311386 -0.654459 16 6 0 -0.214153 -1.516295 -2.110775 17 6 0 0.114325 -0.499137 -3.005998 18 6 0 0.132954 -0.712472 -4.384049 19 6 0 -0.183104 -1.971162 -4.892996 20 6 0 -0.509192 -3.006148 -4.009184 21 6 0 -0.519380 -2.777670 -2.645049 22 1 0 -0.769981 -3.591453 -1.973945 23 1 0 -0.749940 -3.982906 -4.411619 24 8 0 -0.194423 -2.291481 -6.221133 25 6 0 0.071098 -1.256347 -7.166700 26 1 0 -0.030965 -1.715707 -8.146991 27 1 0 -0.648526 -0.439451 -7.069902 28 1 0 1.085623 -0.865871 -7.051556 29 1 0 0.395180 0.105179 -5.040556 30 1 0 0.360736 0.489202 -2.638910 31 1 0 -0.504112 -2.146748 -0.037001 32 1 0 -0.685540 0.745316 -0.363056 33 1 0 1.037261 0.357819 -0.386044 34 8 0 -2.290443 -0.951060 -0.593936 35 1 0 -2.604625 -1.527832 -1.300165 36 8 0 1.678697 -2.053250 -0.426105 37 1 0 1.812835 -1.970132 0.527237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508226 0.000000 3 C 2.527168 1.398903 0.000000 4 C 3.808311 2.427113 1.386747 0.000000 5 C 4.288463 2.780279 2.389811 1.390801 0.000000 6 C 3.805540 2.424394 2.785018 2.428995 1.393462 7 C 2.528668 1.402161 2.409478 2.790883 2.393543 8 H 2.703098 2.138908 3.383374 3.874665 3.386341 9 H 4.679174 3.408923 3.865245 3.401676 2.146910 10 N 5.741600 4.233406 3.718174 2.453134 1.453139 11 O 6.420391 4.940490 4.107127 2.721852 2.309647 12 O 6.419461 4.939202 4.696875 3.557188 2.308041 13 H 4.680192 3.410293 2.154143 1.080125 2.146616 14 H 2.728399 2.151691 1.083177 2.135059 3.370383 15 C 1.510736 2.532534 3.636429 4.805775 5.100404 16 C 2.607341 3.913424 4.926855 6.179316 6.558231 17 C 3.025779 4.516580 5.391412 6.741469 7.285450 18 C 4.420164 5.910270 6.759608 8.117523 8.675815 19 C 5.265951 6.680078 7.605451 8.914552 9.369333 20 C 5.037886 6.291249 7.288048 8.503153 8.821634 21 C 3.879933 5.014621 6.047936 7.209853 7.470277 22 H 4.191526 5.061144 6.108671 7.132245 7.248311 23 H 5.996479 7.165446 8.172370 9.332825 9.582112 24 O 6.618794 8.043471 8.949484 10.266654 10.735010 25 C 7.254392 8.740492 9.576058 10.937245 11.497964 26 H 8.305645 9.782505 10.630196 11.985263 12.528062 27 H 7.094794 8.593776 9.486443 10.847402 11.364071 28 H 7.154626 8.637509 9.334368 10.709890 11.391234 29 H 5.025688 6.530936 7.286583 8.666412 9.308387 30 H 2.669894 4.158491 4.907224 6.279547 6.923587 31 H 2.245092 2.699386 3.802402 4.756843 4.842455 32 H 1.093361 2.126489 3.199104 4.393793 4.746600 33 H 1.088821 2.130536 2.586298 3.971491 4.758402 34 O 2.612026 3.289110 4.676542 5.624474 5.488165 35 H 3.340725 4.156066 5.523518 6.499508 6.364039 36 O 2.661412 3.235499 3.628651 4.727492 5.362749 37 H 2.709642 2.802211 2.970100 3.918591 4.565142 6 7 8 9 10 6 C 0.000000 7 C 1.384586 0.000000 8 H 2.153137 1.084031 0.000000 9 H 1.080357 2.151860 2.500472 0.000000 10 N 2.456959 3.721270 4.606726 2.664013 0.000000 11 O 3.562490 4.702213 5.670254 3.887387 1.231615 12 O 2.724874 4.108040 4.786070 2.414679 1.229789 13 H 3.403382 3.870920 4.954762 4.285848 2.662517 14 H 3.868191 3.393457 4.277850 4.948395 4.585627 15 C 4.409595 3.104361 2.908871 5.116254 6.511062 16 C 5.864202 4.533345 4.205497 6.533137 7.976098 17 C 6.694127 5.336589 5.080659 7.436202 8.735084 18 C 8.062360 6.697483 6.367548 8.770361 10.123947 19 C 8.665281 7.317860 6.880369 9.286797 10.792074 20 C 8.046396 6.758076 6.264299 8.585752 10.194229 21 C 6.688992 5.426247 4.966592 7.233322 8.828709 22 H 6.415464 5.265970 4.771260 6.859565 8.527424 23 H 8.766712 7.528773 6.984024 9.233215 10.912036 24 O 10.022701 8.674394 8.205273 10.624048 12.156433 25 C 10.843146 9.472622 9.047395 11.495183 12.942384 26 H 11.848502 10.480266 10.019940 12.473192 13.967683 27 H 10.660595 9.277174 8.805940 11.284896 12.813591 28 H 10.859604 9.507674 9.201416 11.592353 12.834369 29 H 8.760422 7.400623 7.119418 9.505365 10.760587 30 H 6.444282 5.118444 4.998549 7.255648 8.373067 31 H 4.058799 2.896347 2.636805 4.644367 6.166242 32 H 4.125446 2.827248 2.767667 4.892350 6.173132 33 H 4.554681 3.413419 3.750664 5.519230 6.185108 34 O 4.387056 3.100405 2.272571 4.750826 6.808720 35 H 5.242362 3.987787 3.123561 5.539599 7.667182 36 O 5.132499 4.143308 4.378545 5.978805 6.665938 37 H 4.482698 3.682001 4.113017 5.359590 5.809070 11 12 13 14 15 11 O 0.000000 12 O 2.163931 0.000000 13 H 2.412710 3.884164 0.000000 14 H 4.760307 5.650409 2.473105 0.000000 15 C 7.281843 7.051201 5.706867 3.874693 0.000000 16 C 8.719080 8.519592 7.022252 4.955471 1.471208 17 C 9.398347 9.367748 7.507121 5.212091 2.515024 18 C 10.782067 10.744541 8.855270 6.512412 3.797167 19 C 11.506521 11.332551 9.689096 7.440944 4.290171 20 C 10.965954 10.648813 9.324745 7.267693 3.767145 21 C 9.619374 9.271896 8.062768 6.133609 2.486508 22 H 9.361236 8.878423 8.006137 6.327470 2.684345 23 H 11.708451 11.304636 10.159432 8.191485 4.636697 24 O 12.865593 12.689928 11.022215 8.741437 5.652612 25 C 13.603187 13.534914 11.646652 9.267271 6.520597 26 H 14.640093 14.539059 12.696696 10.324693 7.506756 27 H 13.508387 13.376297 11.590608 9.221698 6.486419 28 H 13.407883 13.513768 11.339105 8.910181 6.551080 29 H 11.365551 11.430786 9.348072 6.937488 4.654706 30 H 8.970576 9.076107 6.992765 4.638431 2.749253 31 H 7.004323 6.594229 5.689844 4.228461 1.068413 32 H 6.910232 6.765667 5.286866 3.436172 2.121539 33 H 6.686089 7.010069 4.653727 2.329581 2.127521 34 O 7.797448 7.054553 6.662904 5.206500 2.068694 35 H 8.667224 7.871006 7.528951 5.992328 2.447029 36 O 7.170169 7.405420 5.351049 3.498885 2.082996 37 H 6.266767 6.585075 4.506229 2.937814 2.470481 16 17 18 19 20 16 C 0.000000 17 C 1.394250 0.000000 18 C 2.436060 1.394590 0.000000 19 C 2.819331 2.411655 1.393994 0.000000 20 C 2.431187 2.771328 2.411187 1.399520 0.000000 21 C 1.403453 2.392400 2.777535 2.411805 1.383174 22 H 2.152661 3.377802 3.861660 3.389783 2.133726 23 H 3.415424 3.854785 3.387624 2.144794 1.083499 24 O 4.182863 3.693902 2.444447 1.366264 2.345751 25 C 5.070634 4.229265 2.835979 2.396937 3.656289 26 H 6.042287 5.284975 3.897831 3.267551 4.360664 27 H 5.093252 4.135314 2.810527 2.702161 3.996917 28 H 5.150125 4.176656 2.836672 2.736917 4.047252 29 H 3.403540 2.140912 1.080888 2.160411 3.400290 30 H 2.152078 1.082722 2.131060 3.380837 3.853816 31 H 2.186798 3.451381 4.621669 4.869761 4.064090 32 H 2.896827 3.028793 4.354705 5.305850 5.234389 33 H 2.837787 2.906948 4.236430 5.217860 5.180245 34 O 2.632731 3.435868 4.504968 4.895243 4.365795 35 H 2.524198 3.370573 4.203509 4.355311 3.730286 36 O 2.590234 3.393873 4.455594 4.840058 4.305035 37 H 3.357641 4.187184 5.340827 5.776045 5.200409 21 22 23 24 25 21 C 0.000000 22 H 1.084169 0.000000 23 H 2.150935 2.468986 0.000000 24 O 3.623583 4.478816 2.538475 0.000000 25 C 4.807122 5.755418 3.962158 1.426920 0.000000 26 H 5.624739 6.493925 4.428332 2.016722 1.087381 27 H 5.006324 5.993217 4.430895 2.087255 1.092954 28 H 5.064417 6.054271 4.478221 2.088177 1.093157 29 H 3.858199 4.942347 4.291771 2.735941 2.545442 30 H 3.383356 4.286309 4.937190 4.568667 4.861247 31 H 2.683321 2.430969 4.750704 6.193573 7.208072 32 H 4.200777 4.627057 6.225037 6.616675 7.132232 33 H 4.166237 4.624317 6.183950 6.525649 7.036782 34 O 3.268063 3.344833 5.112724 6.152672 6.990802 35 H 2.778318 2.842258 4.375887 5.532463 6.453637 36 O 3.206250 3.279924 5.050363 6.094889 6.975317 37 H 4.019296 3.944050 5.917041 7.047896 7.920846 26 27 28 29 30 26 H 0.000000 27 H 1.780542 0.000000 28 H 1.780160 1.785902 0.000000 29 H 3.625902 2.346101 2.337472 0.000000 30 H 5.945924 4.638394 4.672594 2.432399 0.000000 31 H 8.135208 7.238607 7.305607 5.560168 3.803436 32 H 8.189917 6.810788 7.104152 4.843215 2.517895 33 H 8.103883 6.939127 6.777080 4.705377 2.355919 34 O 7.920769 6.700431 7.287383 5.301004 3.644862 35 H 7.316970 6.188761 6.865466 5.065183 3.828057 36 O 7.915110 7.222213 6.757086 5.253512 3.619059 37 H 8.871672 8.131286 7.693265 6.108762 4.263965 31 32 33 34 35 31 H 0.000000 32 H 2.916035 0.000000 33 H 2.961506 1.765992 0.000000 34 O 2.220547 2.346637 3.581899 0.000000 35 H 2.528003 3.119015 4.201741 0.964436 0.000000 36 O 2.219189 3.664091 2.495256 4.122750 4.403055 37 H 2.391193 3.795808 2.618196 4.374063 4.800935 36 37 36 O 0.000000 37 H 0.966314 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.221090 -0.471665 -0.756294 2 6 0 1.702419 -0.330425 -0.510408 3 6 0 2.504219 -1.459184 -0.310527 4 6 0 3.869310 -1.342306 -0.096211 5 6 0 4.437472 -0.072924 -0.082472 6 6 0 3.667835 1.070966 -0.284739 7 6 0 2.306705 0.934787 -0.498883 8 1 0 1.677614 1.803297 -0.657172 9 1 0 4.137118 2.044039 -0.276062 10 7 0 5.865823 0.061991 0.148232 11 8 0 6.533113 -0.960162 0.311952 12 8 0 6.351554 1.191552 0.171388 13 1 0 4.486935 -2.214050 0.062763 14 1 0 2.054324 -2.444475 -0.318756 15 6 0 -0.640937 0.285222 0.226739 16 6 0 -2.109007 0.191049 0.207909 17 6 0 -2.801939 -0.593274 -0.713295 18 6 0 -4.195046 -0.657072 -0.721350 19 6 0 -4.926058 0.077723 0.210806 20 6 0 -4.247436 0.865774 1.147344 21 6 0 -2.865130 0.914591 1.143027 22 1 0 -2.354829 1.526659 1.878138 23 1 0 -4.821958 1.431142 1.871398 24 8 0 -6.289699 0.088022 0.294812 25 6 0 -7.030648 -0.650516 -0.675578 26 1 0 -8.078908 -0.469718 -0.450053 27 1 0 -6.810217 -0.303410 -1.688235 28 1 0 -6.821918 -1.721044 -0.602132 29 1 0 -4.689998 -1.279913 -1.453068 30 1 0 -2.260007 -1.171713 -1.450862 31 1 0 -0.187208 0.899983 0.973535 32 1 0 -0.002858 -0.099465 -1.759664 33 1 0 -0.048665 -1.525900 -0.719514 34 8 0 -0.571197 2.012588 -0.909412 35 1 0 -1.376045 2.459469 -0.621917 36 8 0 -0.496406 -1.170690 1.709407 37 1 0 0.459837 -1.235784 1.832390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1796207 0.0975586 0.0953100 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1564.0367995737 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.09D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.85D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999535 -0.030508 -0.000025 0.000145 Ang= -3.50 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23705163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1741. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2009 1024. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1741. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2309 438. Error on total polarization charges = 0.02552 SCF Done: E(RB3LYP) = -1012.37337048 A.U. after 16 cycles NFock= 16 Conv=0.99D-09 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000482605 0.000150601 -0.000214912 2 6 -0.000167724 0.000067016 -0.000053927 3 6 0.000065734 -0.000021449 0.000012667 4 6 0.000009960 -0.000049531 -0.000059990 5 6 0.000049439 0.000148907 -0.002948602 6 6 -0.000206281 -0.000077328 -0.000150977 7 6 0.000028072 -0.000219270 -0.000182127 8 1 0.000099504 -0.000021361 0.000495461 9 1 0.000039993 -0.000100465 -0.000005545 10 7 0.001246349 0.000549770 0.001943467 11 8 0.000310239 0.000086390 0.000201359 12 8 -0.001636462 -0.000571408 0.000989498 13 1 -0.000022561 0.000018293 -0.000017882 14 1 -0.000020430 -0.000003095 -0.000058665 15 6 0.000141294 0.000301105 -0.000363229 16 6 0.000276311 -0.000037887 0.000021394 17 6 -0.000231313 -0.000189154 0.000303555 18 6 -0.000060294 -0.000052561 -0.000029857 19 6 0.000393426 -0.000065889 0.000209623 20 6 0.000113361 0.000023443 0.000099162 21 6 -0.000042420 0.000098015 -0.000057451 22 1 -0.000013201 0.000053956 -0.000059580 23 1 0.000047964 -0.000012464 0.000010096 24 8 -0.000566580 0.000109684 -0.000200904 25 6 0.000335087 -0.000027482 -0.000010002 26 1 0.000083881 0.000001579 -0.000043651 27 1 -0.000032743 -0.000034226 -0.000030554 28 1 -0.000080119 0.000012803 0.000010663 29 1 -0.000073763 0.000025185 -0.000029828 30 1 -0.000023440 -0.000015488 0.000011798 31 1 -0.000569808 -0.000259761 0.000384586 32 1 0.000181204 -0.000320768 0.000118482 33 1 -0.000053159 0.000174448 0.000010499 34 8 -0.000155979 0.000351390 -0.000212889 35 1 -0.000261348 -0.000137977 0.000042492 36 8 0.000102930 0.000272998 -0.000150142 37 1 0.000210274 -0.000228017 0.000015910 ------------------------------------------------------------------- Cartesian Forces: Max 0.002948602 RMS 0.000442519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003132789 RMS 0.000301606 Search for a saddle point. Step number 44 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 32 33 36 38 41 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03671 0.00090 0.00142 0.00252 0.00540 Eigenvalues --- 0.00621 0.00753 0.01294 0.01392 0.01492 Eigenvalues --- 0.01593 0.01716 0.01809 0.01896 0.02091 Eigenvalues --- 0.02149 0.02194 0.02269 0.02403 0.02448 Eigenvalues --- 0.02583 0.02605 0.02692 0.02716 0.02855 Eigenvalues --- 0.03144 0.03154 0.03233 0.03682 0.03908 Eigenvalues --- 0.03996 0.04504 0.04874 0.06088 0.07339 Eigenvalues --- 0.07815 0.08444 0.08781 0.08824 0.09035 Eigenvalues --- 0.10164 0.10776 0.10833 0.11087 0.11566 Eigenvalues --- 0.11810 0.11843 0.12107 0.12341 0.12711 Eigenvalues --- 0.13648 0.14737 0.15911 0.17693 0.18215 Eigenvalues --- 0.18572 0.18788 0.19033 0.19172 0.19568 Eigenvalues --- 0.19664 0.20184 0.22212 0.23587 0.23980 Eigenvalues --- 0.24905 0.27125 0.27458 0.29438 0.29722 Eigenvalues --- 0.31379 0.32513 0.32657 0.33076 0.33192 Eigenvalues --- 0.33214 0.33489 0.34002 0.34523 0.34673 Eigenvalues --- 0.34712 0.34922 0.34963 0.35305 0.35314 Eigenvalues --- 0.35633 0.38246 0.38721 0.38889 0.39266 Eigenvalues --- 0.41288 0.42453 0.42711 0.43407 0.44035 Eigenvalues --- 0.45142 0.48005 0.48810 0.49068 0.49480 Eigenvalues --- 0.49534 0.61648 0.91596 1.04444 2.05900 Eigenvectors required to have negative eigenvalues: R20 R21 D50 D8 D12 1 -0.58061 0.50947 0.20185 -0.19620 -0.19256 D16 D47 D49 D15 D11 1 -0.19128 -0.17564 0.17489 0.16633 0.16504 RFO step: Lambda0=1.076445670D-06 Lambda=-1.64384358D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04211300 RMS(Int)= 0.00065506 Iteration 2 RMS(Cart)= 0.00100986 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000346 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85013 0.00016 0.00000 0.00023 0.00023 2.85037 R2 2.85488 -0.00004 0.00000 -0.00138 -0.00138 2.85350 R3 2.06615 -0.00037 0.00000 0.00003 0.00003 2.06618 R4 2.05757 0.00000 0.00000 0.00003 0.00003 2.05761 R5 2.64354 0.00000 0.00000 0.00035 0.00035 2.64389 R6 2.64970 0.00023 0.00000 -0.00019 -0.00019 2.64951 R7 2.62057 0.00003 0.00000 -0.00020 -0.00020 2.62037 R8 2.04691 0.00001 0.00000 0.00011 0.00011 2.04701 R9 2.62823 0.00005 0.00000 -0.00004 -0.00004 2.62819 R10 2.04114 -0.00002 0.00000 -0.00000 -0.00000 2.04114 R11 2.63326 0.00008 0.00000 -0.00024 -0.00024 2.63302 R12 2.74603 0.00313 0.00000 0.00281 0.00281 2.74885 R13 2.61649 -0.00008 0.00000 0.00003 0.00003 2.61652 R14 2.04158 -0.00001 0.00000 -0.00002 -0.00002 2.04156 R15 2.04852 -0.00033 0.00000 -0.00070 -0.00070 2.04782 R16 2.32742 0.00038 0.00000 -0.00031 -0.00031 2.32710 R17 2.32396 0.00199 0.00000 0.00280 0.00280 2.32676 R18 2.78018 -0.00018 0.00000 -0.00059 -0.00059 2.77959 R19 2.01901 0.00046 0.00000 0.00183 0.00183 2.02084 R20 3.90927 0.00044 0.00000 0.00172 0.00172 3.91099 R21 3.93629 -0.00004 0.00000 0.00003 0.00002 3.93632 R22 2.63475 -0.00035 0.00000 -0.00053 -0.00053 2.63422 R23 2.65214 -0.00010 0.00000 -0.00027 -0.00027 2.65188 R24 2.63539 0.00008 0.00000 0.00029 0.00029 2.63569 R25 2.04605 -0.00002 0.00000 -0.00003 -0.00003 2.04601 R26 2.63427 -0.00007 0.00000 -0.00025 -0.00025 2.63402 R27 2.04258 0.00002 0.00000 0.00005 0.00005 2.04264 R28 2.64471 -0.00002 0.00000 0.00008 0.00008 2.64479 R29 2.58187 0.00026 0.00000 0.00067 0.00067 2.58254 R30 2.61382 -0.00006 0.00000 -0.00028 -0.00028 2.61354 R31 2.04752 -0.00000 0.00000 0.00002 0.00002 2.04754 R32 2.04878 -0.00007 0.00000 -0.00021 -0.00021 2.04858 R33 2.69649 0.00007 0.00000 0.00003 0.00003 2.69652 R34 2.05485 0.00003 0.00000 0.00009 0.00009 2.05494 R35 2.06538 -0.00001 0.00000 0.00001 0.00001 2.06539 R36 2.06577 -0.00007 0.00000 -0.00015 -0.00015 2.06562 R37 4.19366 0.00033 0.00000 0.00876 0.00876 4.20242 R38 1.82252 0.00014 0.00000 0.00067 0.00067 1.82319 R39 1.82607 0.00003 0.00000 0.00010 0.00010 1.82617 A1 1.99043 0.00015 0.00000 0.00325 0.00325 1.99368 A2 1.89537 0.00006 0.00000 -0.00260 -0.00259 1.89278 A3 1.90551 -0.00018 0.00000 -0.00052 -0.00054 1.90497 A4 1.88569 -0.00031 0.00000 -0.00177 -0.00176 1.88393 A5 1.89837 0.00027 0.00000 0.00315 0.00315 1.90152 A6 1.88584 0.00000 0.00000 -0.00181 -0.00181 1.88403 A7 2.10676 -0.00037 0.00000 -0.00289 -0.00289 2.10387 A8 2.10496 0.00050 0.00000 0.00351 0.00351 2.10847 A9 2.07133 -0.00014 0.00000 -0.00069 -0.00069 2.07064 A10 2.11564 0.00006 0.00000 0.00044 0.00043 2.11608 A11 2.08843 -0.00009 0.00000 -0.00073 -0.00073 2.08770 A12 2.07911 0.00003 0.00000 0.00030 0.00030 2.07940 A13 2.07212 0.00005 0.00000 -0.00012 -0.00013 2.07199 A14 2.11484 -0.00003 0.00000 0.00001 0.00001 2.11485 A15 2.09621 -0.00002 0.00000 0.00012 0.00012 2.09633 A16 2.12019 -0.00008 0.00000 0.00003 0.00003 2.12022 A17 2.08042 0.00010 0.00000 0.00004 0.00004 2.08046 A18 2.08257 -0.00002 0.00000 -0.00007 -0.00007 2.08251 A19 2.07679 0.00003 0.00000 -0.00013 -0.00012 2.07666 A20 2.09243 -0.00002 0.00000 0.00013 0.00013 2.09256 A21 2.11396 -0.00002 0.00000 -0.00001 -0.00001 2.11395 A22 2.11027 0.00007 0.00000 0.00050 0.00049 2.11076 A23 2.06194 0.00035 0.00000 0.00212 0.00211 2.06405 A24 2.11096 -0.00042 0.00000 -0.00258 -0.00259 2.10837 A25 2.06759 0.00001 0.00000 0.00013 0.00013 2.06772 A26 2.06747 0.00004 0.00000 -0.00038 -0.00038 2.06708 A27 2.14813 -0.00005 0.00000 0.00026 0.00026 2.14839 A28 2.12820 0.00002 0.00000 0.00012 0.00012 2.12832 A29 2.09530 -0.00007 0.00000 -0.00064 -0.00064 2.09465 A30 1.61254 -0.00014 0.00000 -0.00328 -0.00328 1.60926 A31 1.64426 0.00013 0.00000 -0.00165 -0.00165 1.64260 A32 2.05958 0.00005 0.00000 0.00054 0.00054 2.06012 A33 1.65094 0.00010 0.00000 0.00157 0.00157 1.65251 A34 1.60441 -0.00027 0.00000 -0.00116 -0.00117 1.60325 A35 1.45968 0.00007 0.00000 0.00043 0.00043 1.46011 A36 2.14171 -0.00020 0.00000 -0.00043 -0.00043 2.14128 A37 2.08988 0.00021 0.00000 0.00057 0.00057 2.09045 A38 2.05160 -0.00001 0.00000 -0.00014 -0.00014 2.05146 A39 2.12470 0.00006 0.00000 0.00015 0.00015 2.12485 A40 2.09655 -0.00005 0.00000 -0.00000 -0.00000 2.09655 A41 2.06192 -0.00001 0.00000 -0.00014 -0.00014 2.06178 A42 2.08963 0.00001 0.00000 -0.00003 -0.00003 2.08960 A43 2.08025 0.00002 0.00000 0.00007 0.00007 2.08032 A44 2.11331 -0.00002 0.00000 -0.00004 -0.00004 2.11327 A45 2.08290 -0.00010 0.00000 -0.00018 -0.00018 2.08271 A46 2.17546 0.00002 0.00000 0.00004 0.00004 2.17549 A47 2.02481 0.00008 0.00000 0.00016 0.00016 2.02497 A48 2.09714 0.00001 0.00000 0.00004 0.00004 2.09718 A49 2.07589 0.00000 0.00000 -0.00000 -0.00000 2.07589 A50 2.11015 -0.00001 0.00000 -0.00004 -0.00004 2.11012 A51 2.12035 0.00004 0.00000 0.00020 0.00020 2.12055 A52 2.08202 -0.00000 0.00000 -0.00003 -0.00003 2.08199 A53 2.08082 -0.00003 0.00000 -0.00017 -0.00017 2.08065 A54 2.06298 0.00009 0.00000 -0.00003 -0.00003 2.06295 A55 1.84781 0.00006 0.00000 0.00017 0.00017 1.84798 A56 1.94013 -0.00002 0.00000 0.00039 0.00039 1.94053 A57 1.94123 0.00001 0.00000 -0.00031 -0.00031 1.94092 A58 1.91112 -0.00000 0.00000 -0.00037 -0.00037 1.91074 A59 1.91024 -0.00004 0.00000 0.00008 0.00008 1.91032 A60 1.91214 0.00000 0.00000 0.00003 0.00003 1.91217 A61 1.76711 0.00039 0.00000 0.00639 0.00639 1.77350 A62 1.77863 0.00027 0.00000 0.00663 0.00661 1.78524 A63 1.53797 0.00015 0.00000 -0.00006 -0.00004 1.53793 A64 3.25680 -0.00001 0.00000 -0.00493 -0.00493 3.25187 A65 2.93515 0.00020 0.00000 0.00261 0.00261 2.93777 D1 2.15075 0.00035 0.00000 0.06516 0.06516 2.21591 D2 -1.00867 0.00034 0.00000 0.06119 0.06119 -0.94748 D3 -2.02885 0.00010 0.00000 0.06317 0.06317 -1.96569 D4 1.09492 0.00008 0.00000 0.05920 0.05919 1.15411 D5 0.02350 0.00004 0.00000 0.05923 0.05924 0.08274 D6 -3.13591 0.00002 0.00000 0.05526 0.05526 -3.08065 D7 -3.06334 0.00009 0.00000 0.00853 0.00853 -3.05482 D8 0.06174 0.00006 0.00000 0.01012 0.01012 0.07186 D9 1.52829 0.00007 0.00000 0.00874 0.00873 1.53702 D10 -1.40686 -0.00014 0.00000 0.00612 0.00612 -1.40074 D11 1.11086 0.00014 0.00000 0.01099 0.01099 1.12185 D12 -2.04725 0.00011 0.00000 0.01259 0.01258 -2.03466 D13 -0.58069 0.00011 0.00000 0.01120 0.01120 -0.56949 D14 2.76734 -0.00009 0.00000 0.00859 0.00859 2.77593 D15 -0.93217 0.00016 0.00000 0.01241 0.01241 -0.91976 D16 2.19291 0.00013 0.00000 0.01400 0.01400 2.20691 D17 -2.62372 0.00014 0.00000 0.01261 0.01262 -2.61110 D18 0.72431 -0.00007 0.00000 0.01000 0.01000 0.73432 D19 3.13079 -0.00014 0.00000 -0.00824 -0.00824 3.12256 D20 -0.01487 -0.00004 0.00000 -0.00682 -0.00682 -0.02169 D21 0.00669 -0.00013 0.00000 -0.00439 -0.00439 0.00230 D22 -3.13898 -0.00003 0.00000 -0.00297 -0.00298 3.14123 D23 -3.13223 0.00012 0.00000 0.00704 0.00705 -3.12518 D24 0.01480 0.00009 0.00000 -0.00192 -0.00192 0.01288 D25 -0.00810 0.00010 0.00000 0.00312 0.00312 -0.00498 D26 3.13892 0.00007 0.00000 -0.00583 -0.00584 3.13308 D27 -0.00002 0.00004 0.00000 0.00174 0.00174 0.00172 D28 3.13640 0.00010 0.00000 0.00285 0.00285 3.13926 D29 -3.13755 -0.00006 0.00000 0.00033 0.00033 -3.13722 D30 -0.00114 -0.00001 0.00000 0.00144 0.00145 0.00031 D31 -0.00551 0.00008 0.00000 0.00228 0.00228 -0.00323 D32 3.13597 0.00008 0.00000 0.00256 0.00256 3.13853 D33 3.14119 0.00003 0.00000 0.00118 0.00118 -3.14081 D34 -0.00050 0.00002 0.00000 0.00146 0.00146 0.00095 D35 0.00413 -0.00011 0.00000 -0.00350 -0.00350 0.00063 D36 -3.13370 -0.00009 0.00000 -0.00280 -0.00280 -3.13650 D37 -3.13735 -0.00011 0.00000 -0.00378 -0.00378 -3.14114 D38 0.00800 -0.00009 0.00000 -0.00308 -0.00308 0.00492 D39 0.01246 -0.00002 0.00000 -0.00781 -0.00781 0.00465 D40 -3.12861 -0.00004 0.00000 -0.00819 -0.00818 -3.13680 D41 -3.12923 -0.00003 0.00000 -0.00754 -0.00754 -3.13678 D42 0.01288 -0.00004 0.00000 -0.00791 -0.00791 0.00496 D43 0.00281 0.00002 0.00000 0.00073 0.00074 0.00355 D44 3.13882 0.00005 0.00000 0.00996 0.00995 -3.13442 D45 3.14060 -0.00001 0.00000 0.00002 0.00002 3.14062 D46 -0.00658 0.00002 0.00000 0.00924 0.00923 0.00265 D47 -0.00363 -0.00004 0.00000 -0.00925 -0.00925 -0.01288 D48 -3.14152 -0.00006 0.00000 -0.01050 -0.01050 3.13117 D49 -3.12904 -0.00000 0.00000 -0.01080 -0.01080 -3.13983 D50 0.01626 -0.00003 0.00000 -0.01205 -0.01205 0.00421 D51 1.66673 -0.00014 0.00000 -0.01213 -0.01213 1.65460 D52 -1.47116 -0.00017 0.00000 -0.01338 -0.01338 -1.48454 D53 -1.68213 -0.00003 0.00000 -0.00657 -0.00657 -1.68870 D54 1.46317 -0.00005 0.00000 -0.00783 -0.00783 1.45534 D55 2.72006 0.00012 0.00000 0.08623 0.08623 2.80629 D56 0.58534 0.00011 0.00000 0.08634 0.08635 0.67169 D57 -1.46911 0.00006 0.00000 0.08592 0.08592 -1.38319 D58 0.99575 0.00005 0.00000 0.01459 0.01459 1.01035 D59 3.12892 0.00005 0.00000 0.01445 0.01445 -3.13982 D60 -3.13007 -0.00009 0.00000 -0.00436 -0.00436 -3.13444 D61 0.00780 -0.00006 0.00000 -0.00403 -0.00403 0.00377 D62 0.00789 -0.00006 0.00000 -0.00314 -0.00314 0.00476 D63 -3.13742 -0.00004 0.00000 -0.00280 -0.00280 -3.14023 D64 3.12727 0.00012 0.00000 0.00536 0.00536 3.13263 D65 -0.01310 0.00005 0.00000 0.00324 0.00324 -0.00986 D66 -0.01081 0.00009 0.00000 0.00417 0.00417 -0.00664 D67 3.13201 0.00002 0.00000 0.00205 0.00205 3.13406 D68 -0.00004 -0.00001 0.00000 -0.00018 -0.00018 -0.00021 D69 -3.13985 -0.00002 0.00000 -0.00131 -0.00131 -3.14117 D70 -3.13798 -0.00003 0.00000 -0.00050 -0.00050 -3.13848 D71 0.00539 -0.00004 0.00000 -0.00164 -0.00164 0.00375 D72 -0.00520 0.00006 0.00000 0.00257 0.00257 -0.00263 D73 -3.13977 0.00002 0.00000 0.00017 0.00017 -3.13961 D74 3.13458 0.00006 0.00000 0.00372 0.00372 3.13831 D75 0.00001 0.00003 0.00000 0.00132 0.00132 0.00133 D76 0.00235 -0.00002 0.00000 -0.00156 -0.00156 0.00079 D77 -3.13739 -0.00001 0.00000 -0.00081 -0.00081 -3.13820 D78 3.13751 0.00001 0.00000 0.00064 0.00064 3.13815 D79 -0.00222 0.00003 0.00000 0.00138 0.00138 -0.00084 D80 -0.05597 0.00028 0.00000 0.02424 0.02424 -0.03173 D81 3.09243 0.00025 0.00000 0.02192 0.02192 3.11435 D82 0.00585 -0.00005 0.00000 -0.00188 -0.00188 0.00397 D83 -3.13697 0.00002 0.00000 0.00023 0.00023 -3.13673 D84 -3.13764 -0.00007 0.00000 -0.00264 -0.00264 -3.14028 D85 0.00273 0.00000 0.00000 -0.00052 -0.00052 0.00220 D86 -3.09917 -0.00013 0.00000 -0.01552 -0.01552 -3.11469 D87 -1.02525 -0.00011 0.00000 -0.01565 -0.01565 -1.04090 D88 1.11054 -0.00012 0.00000 -0.01555 -0.01555 1.09499 D89 -2.08586 -0.00023 0.00000 -0.01613 -0.01612 -2.10198 Item Value Threshold Converged? Maximum Force 0.003133 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.179653 0.001800 NO RMS Displacement 0.042153 0.001200 NO Predicted change in Energy=-8.578432D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066017 0.015502 -0.025949 2 6 0 0.079765 -0.002680 1.482227 3 6 0 1.198131 0.453098 2.188607 4 6 0 1.217790 0.463770 3.575065 5 6 0 0.098183 0.007916 4.262772 6 6 0 -1.032278 -0.450814 3.589715 7 6 0 -1.034752 -0.451077 2.205115 8 1 0 -1.900642 -0.795222 1.651834 9 1 0 -1.889742 -0.794829 4.149682 10 7 0 0.108873 0.010854 5.717357 11 8 0 1.114052 0.424394 6.296210 12 8 0 -0.887821 -0.400543 6.311816 13 1 0 2.082619 0.813890 4.119266 14 1 0 2.068018 0.802797 1.646022 15 6 0 -0.279741 -1.311291 -0.658553 16 6 0 -0.237416 -1.513674 -2.114845 17 6 0 0.107388 -0.498904 -3.006194 18 6 0 0.133054 -0.710321 -4.384583 19 6 0 -0.192279 -1.964861 -4.897558 20 6 0 -0.537672 -2.996851 -4.017515 21 6 0 -0.555725 -2.769843 -2.653364 22 1 0 -0.821101 -3.581402 -1.985430 23 1 0 -0.786349 -3.970393 -4.422937 24 8 0 -0.197825 -2.283225 -6.226568 25 6 0 0.114244 -1.256552 -7.167154 26 1 0 0.024675 -1.715273 -8.149015 27 1 0 -0.587944 -0.422650 -7.089078 28 1 0 1.134616 -0.889967 -7.028325 29 1 0 0.406867 0.105915 -5.038163 30 1 0 0.361798 0.486229 -2.636011 31 1 0 -0.552587 -2.142322 -0.043316 32 1 0 -0.674177 0.749255 -0.356388 33 1 0 1.041421 0.336402 -0.388141 34 8 0 -2.307232 -0.899483 -0.604089 35 1 0 -2.649614 -1.522786 -1.256081 36 8 0 1.637461 -2.091822 -0.426101 37 1 0 1.770694 -2.028943 0.528971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508348 0.000000 3 C 2.525357 1.399088 0.000000 4 C 3.807207 2.427478 1.386639 0.000000 5 C 4.288848 2.780626 2.389610 1.390778 0.000000 6 C 3.807457 2.424659 2.784759 2.428885 1.393334 7 C 2.531213 1.402061 2.409060 2.790637 2.393359 8 H 2.709240 2.139837 3.383611 3.874080 3.384867 9 H 4.681615 3.409072 3.864983 3.401619 2.146866 10 N 5.743468 4.235252 3.719428 2.454434 1.454628 11 O 6.421469 4.942325 4.108564 2.723407 2.310912 12 O 6.422629 4.941604 4.699017 3.559557 2.310330 13 H 4.678345 3.410599 2.154051 1.080124 2.146666 14 H 2.724578 2.151458 1.083232 2.135190 3.370381 15 C 1.510006 2.534689 3.661078 4.828765 5.109068 16 C 2.606518 3.914414 4.944561 6.197014 6.565201 17 C 3.024597 4.515853 5.392771 6.743345 7.286619 18 C 4.419164 5.909574 6.759790 8.118568 8.677202 19 C 5.265086 6.680256 7.615346 8.925911 9.374853 20 C 5.036994 6.292333 7.309658 8.526712 8.831539 21 C 3.879178 5.016389 6.075199 7.238435 7.481743 22 H 4.190974 5.063937 6.146306 7.172141 7.264180 23 H 5.995615 7.166859 8.198656 9.361967 9.594315 24 O 6.618265 8.043846 8.958310 10.277254 10.740726 25 C 7.253776 8.739862 9.572250 10.934926 11.499667 26 H 8.305510 9.782476 10.627570 11.984398 12.531050 27 H 7.106858 8.607525 9.488542 10.852205 11.380714 28 H 7.141082 8.621455 9.314488 10.689780 11.374061 29 H 5.024604 6.529493 7.278244 8.658715 9.306572 30 H 2.668613 4.156737 4.896682 6.269825 6.920368 31 H 2.244812 2.702817 3.844827 4.797774 4.856894 32 H 1.093375 2.124698 3.173364 4.372340 4.741599 33 H 1.088840 2.130266 2.584145 3.969173 4.756952 34 O 2.608402 3.294652 4.681474 5.634676 5.504156 35 H 3.354729 4.154343 5.529478 6.499476 6.352257 36 O 2.659017 3.229961 3.675095 4.766184 5.363190 37 H 2.719120 2.806007 3.040189 3.974671 4.570269 6 7 8 9 10 6 C 0.000000 7 C 1.384602 0.000000 8 H 2.151292 1.083661 0.000000 9 H 1.080349 2.151862 2.497871 0.000000 10 N 2.458093 3.722513 4.606125 2.664806 0.000000 11 O 3.563402 4.703283 5.669751 3.888041 1.231451 12 O 2.726395 4.109639 4.785082 2.415395 1.231271 13 H 3.403304 3.870674 4.954173 4.285855 2.663538 14 H 3.867987 3.392930 4.278313 4.948190 4.587069 15 C 4.399377 3.083927 2.869066 5.096858 6.523138 16 C 5.856918 4.519614 4.179757 6.518529 7.986707 17 C 6.693816 5.335215 5.081065 7.435231 8.738432 18 C 8.063174 6.697395 6.370358 8.771119 10.127679 19 C 8.662086 7.310901 6.868850 9.279165 10.801415 20 C 8.037219 6.741601 6.232686 8.566218 10.209410 21 C 6.676903 5.404717 4.923684 7.208447 8.845504 22 H 6.397454 5.235002 4.707218 6.822505 8.549976 23 H 8.755028 7.508553 6.944510 9.208229 10.930568 24 O 10.020651 8.668938 8.196521 10.618119 12.166109 25 C 10.847763 9.476730 9.057988 11.502170 12.946698 26 H 11.853851 10.484683 10.030453 12.480791 13.973649 27 H 10.688070 9.304970 8.846781 11.320022 12.832703 28 H 10.845785 9.495009 9.196028 11.580312 12.818582 29 H 8.764780 7.406321 7.133913 9.513267 10.760067 30 H 6.448346 5.124978 5.014616 7.263344 8.370706 31 H 4.036114 2.854511 2.550582 4.602711 6.185390 32 H 4.140064 2.851685 2.814708 4.915939 6.168369 33 H 4.554479 3.414029 3.754705 5.519351 6.184880 34 O 4.406224 3.116393 2.294641 4.773216 6.828394 35 H 5.219831 3.966890 3.089705 5.507231 7.654419 36 O 5.093839 4.093418 4.303158 5.921245 6.670825 37 H 4.440191 3.629001 4.032568 5.294466 5.817368 11 12 13 14 15 11 O 0.000000 12 O 2.165239 0.000000 13 H 2.414315 3.886597 0.000000 14 H 4.762089 5.652845 2.473312 0.000000 15 C 7.302328 7.055868 5.738004 3.910551 0.000000 16 C 8.736614 8.524712 7.047287 4.982488 1.470896 17 C 9.402158 9.371522 7.509803 5.213598 2.514211 18 C 10.785606 10.749470 8.856606 6.511667 3.796691 19 C 11.520221 11.339354 9.705655 7.455690 4.289984 20 C 10.991180 10.656383 9.359213 7.300863 3.766997 21 C 9.648118 9.278918 8.103858 6.175152 2.486526 22 H 9.400893 8.886316 8.063342 6.384016 2.684600 23 H 11.739924 11.313225 10.202430 8.231830 4.636601 24 O 12.879138 12.697703 11.037609 8.754156 5.652800 25 C 13.604682 13.543247 11.642359 9.259062 6.520744 26 H 14.643409 14.549116 12.694192 10.317881 7.507521 27 H 13.519623 13.404267 11.588266 9.211831 6.498947 28 H 13.389220 13.501450 11.316829 8.887125 6.538494 29 H 11.360878 11.434804 9.336374 6.922672 4.654125 30 H 8.964056 9.078080 6.978708 4.620304 2.748270 31 H 7.039553 6.598021 5.745484 4.288958 1.069381 32 H 6.896402 6.769979 5.256955 3.395901 2.119606 33 H 6.685325 7.011026 4.650678 2.325779 2.129197 34 O 7.814856 7.077670 6.672071 5.206110 2.069607 35 H 8.659895 7.850886 7.533156 6.007212 2.453175 36 O 7.196859 7.391685 5.413103 3.585790 2.083009 37 H 6.301674 6.569680 4.590121 3.058587 2.475787 16 17 18 19 20 16 C 0.000000 17 C 1.393969 0.000000 18 C 2.436049 1.394745 0.000000 19 C 2.819414 2.411657 1.393863 0.000000 20 C 2.431074 2.771031 2.410982 1.399563 0.000000 21 C 1.403312 2.391940 2.777259 2.411742 1.383028 22 H 2.152426 3.377255 3.861277 3.389560 2.133401 23 H 3.415273 3.854500 3.387454 2.144841 1.083509 24 O 4.183305 3.694288 2.444671 1.366621 2.346204 25 C 5.071055 4.229382 2.835740 2.397233 3.657030 26 H 6.043222 5.285357 3.897771 3.268231 4.362106 27 H 5.104527 4.142372 2.813696 2.708823 4.007934 28 H 5.139432 4.169612 2.832802 2.730607 4.037386 29 H 3.403521 2.141119 1.080917 2.160291 3.400152 30 H 2.151809 1.082703 2.131094 3.380745 3.853498 31 H 2.187639 3.451817 4.622481 4.870830 4.065058 32 H 2.898927 3.031537 4.359856 5.312333 5.239828 33 H 2.835438 2.902473 4.229930 5.210822 5.174598 34 O 2.635100 3.429426 4.503656 4.903257 4.379700 35 H 2.560520 3.422323 4.265076 4.415233 3.776068 36 O 2.588682 3.396379 4.454365 4.833011 4.295176 37 H 3.359728 4.195831 5.344496 5.771012 5.189984 21 22 23 24 25 21 C 0.000000 22 H 1.084061 0.000000 23 H 2.150790 2.468596 0.000000 24 O 3.623904 4.478950 2.538894 0.000000 25 C 4.807620 5.755873 3.963172 1.426936 0.000000 26 H 5.625936 6.495194 4.430235 2.016898 1.087427 27 H 5.018557 6.006605 4.442314 2.087547 1.092958 28 H 5.052868 6.041477 4.468465 2.087912 1.093077 29 H 3.857957 4.942003 4.291685 2.736046 2.544513 30 H 3.382922 4.285806 4.936885 4.568933 4.861052 31 H 2.684426 2.432048 4.751586 6.195024 7.209600 32 H 4.204068 4.629250 6.230930 6.624339 7.143627 33 H 4.163036 4.622717 6.178091 6.518083 7.025111 34 O 3.281090 3.362942 5.131001 6.162516 7.004632 35 H 2.809257 2.848388 4.414920 5.594219 6.530742 36 O 3.198512 3.270303 5.037716 6.086898 6.961297 37 H 4.011037 3.930616 5.901618 7.041096 7.910168 26 27 28 29 30 26 H 0.000000 27 H 1.780349 0.000000 28 H 1.780181 1.785859 0.000000 29 H 3.624941 2.339932 2.341398 0.000000 30 H 5.945878 4.643045 4.667289 2.432489 0.000000 31 H 8.137441 7.252674 7.294203 5.560901 3.803610 32 H 8.202885 6.834465 7.104472 4.847841 2.517759 33 H 8.091619 6.937834 6.753126 4.698775 2.353138 34 O 7.939093 6.725949 7.288156 5.295108 3.629411 35 H 7.396041 6.283680 6.931065 5.128245 3.874139 36 O 7.898497 7.220375 6.729537 5.255047 3.627309 37 H 8.857449 8.134987 7.669066 6.116422 4.281144 31 32 33 34 35 31 H 0.000000 32 H 2.911016 0.000000 33 H 2.967126 1.764860 0.000000 34 O 2.222138 2.333787 3.575965 0.000000 35 H 2.500429 3.142288 4.222989 0.964792 0.000000 36 O 2.223823 3.663365 2.500595 4.124798 4.403599 37 H 2.395413 3.805212 2.639657 4.380524 4.793926 36 37 36 O 0.000000 37 H 0.966368 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.221279 -0.498181 -0.723809 2 6 0 1.702231 -0.347957 -0.480232 3 6 0 2.509007 -1.474674 -0.287699 4 6 0 3.875480 -1.354627 -0.084946 5 6 0 4.440196 -0.083713 -0.073290 6 6 0 3.665345 1.058544 -0.263642 7 6 0 2.303021 0.918800 -0.467775 8 1 0 1.673658 1.786751 -0.625519 9 1 0 4.131483 2.033111 -0.254353 10 7 0 5.872075 0.054692 0.142366 11 8 0 6.542759 -0.965413 0.303741 12 8 0 6.356345 1.186659 0.155085 13 1 0 4.496937 -2.225123 0.065706 14 1 0 2.061321 -2.461045 -0.294000 15 6 0 -0.645489 0.316610 0.206215 16 6 0 -2.112858 0.216053 0.190308 17 6 0 -2.800631 -0.620345 -0.687505 18 6 0 -4.193420 -0.694080 -0.691310 19 6 0 -4.929140 0.083648 0.201277 20 6 0 -4.255553 0.926805 1.092424 21 6 0 -2.873801 0.985557 1.083681 22 1 0 -2.367660 1.640540 1.783686 23 1 0 -4.833605 1.526182 1.785673 24 8 0 -6.293141 0.088886 0.285702 25 6 0 -7.028162 -0.728297 -0.624300 26 1 0 -8.077804 -0.551798 -0.401595 27 1 0 -6.823378 -0.448053 -1.660680 28 1 0 -6.798271 -1.787035 -0.479245 29 1 0 -4.684377 -1.357169 -1.389634 30 1 0 -2.255039 -1.233456 -1.393670 31 1 0 -0.194846 0.981246 0.912441 32 1 0 0.005376 -0.182769 -1.748198 33 1 0 -0.051085 -1.548369 -0.631650 34 8 0 -0.575564 1.964875 -1.043429 35 1 0 -1.336840 2.472724 -0.737859 36 8 0 -0.501452 -1.044994 1.775996 37 1 0 0.453014 -1.093538 1.919193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1795292 0.0974333 0.0951824 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.4836742483 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.09D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.44D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999765 0.021658 0.000096 -0.000128 Ang= 2.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23436075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 850. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2518 592. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 307. Iteration 1 A^-1*A deviation from orthogonality is 7.61D-15 for 2737 2730. Error on total polarization charges = 0.02546 SCF Done: E(RB3LYP) = -1012.37348409 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023140 0.000018348 0.000007091 2 6 0.000055695 0.000007083 -0.000018400 3 6 0.000016370 -0.000009533 0.000002416 4 6 0.000033292 0.000007026 -0.000052053 5 6 -0.000023304 -0.000005452 -0.002058134 6 6 -0.000025446 -0.000011873 -0.000060942 7 6 -0.000012891 0.000032890 0.000058030 8 1 -0.000017493 -0.000085240 -0.000032231 9 1 0.000012854 -0.000031169 -0.000010331 10 7 0.000080936 0.000060915 0.001896041 11 8 0.000070193 0.000018912 0.000128036 12 8 -0.000143555 -0.000041505 0.000158041 13 1 -0.000000367 -0.000009035 -0.000009715 14 1 0.000002383 -0.000012043 0.000003678 15 6 0.000178936 -0.000129891 0.000113566 16 6 -0.000071123 0.000028450 0.000002053 17 6 0.000047795 0.000046137 -0.000076419 18 6 -0.000059927 0.000028682 0.000033159 19 6 0.000240194 -0.000094073 0.000025365 20 6 0.000029153 0.000004920 -0.000033899 21 6 0.000054932 -0.000052447 0.000030864 22 1 0.000015605 -0.000012915 0.000006529 23 1 0.000012558 -0.000005440 0.000002751 24 8 -0.000368137 0.000109541 -0.000030427 25 6 0.000181126 -0.000052131 0.000001305 26 1 0.000053546 -0.000009097 -0.000002988 27 1 -0.000034174 -0.000016158 -0.000032573 28 1 -0.000028439 0.000020997 0.000017615 29 1 -0.000012830 0.000004883 0.000013407 30 1 -0.000008901 0.000000757 0.000003976 31 1 -0.000099203 0.000033277 -0.000058692 32 1 -0.000154212 0.000005071 0.000032833 33 1 0.000002797 -0.000015442 -0.000055821 34 8 0.000116841 0.000089259 -0.000100525 35 1 -0.000046252 -0.000029949 0.000046363 36 8 -0.000164144 0.000117138 -0.000007501 37 1 0.000042052 -0.000010890 0.000057535 ------------------------------------------------------------------- Cartesian Forces: Max 0.002058134 RMS 0.000275347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002182112 RMS 0.000162650 Search for a saddle point. Step number 45 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 32 33 36 38 39 41 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03669 0.00063 0.00121 0.00232 0.00540 Eigenvalues --- 0.00605 0.00736 0.01295 0.01389 0.01490 Eigenvalues --- 0.01593 0.01716 0.01808 0.01897 0.02092 Eigenvalues --- 0.02155 0.02195 0.02271 0.02404 0.02443 Eigenvalues --- 0.02581 0.02604 0.02688 0.02716 0.02855 Eigenvalues --- 0.03143 0.03152 0.03231 0.03682 0.03889 Eigenvalues --- 0.03999 0.04508 0.04876 0.06092 0.07341 Eigenvalues --- 0.07818 0.08430 0.08783 0.08827 0.09034 Eigenvalues --- 0.10163 0.10776 0.10833 0.11086 0.11564 Eigenvalues --- 0.11810 0.11843 0.12107 0.12340 0.12711 Eigenvalues --- 0.13648 0.14737 0.15913 0.17693 0.18215 Eigenvalues --- 0.18573 0.18789 0.19033 0.19173 0.19567 Eigenvalues --- 0.19663 0.20184 0.22211 0.23588 0.23980 Eigenvalues --- 0.24930 0.27125 0.27458 0.29438 0.29723 Eigenvalues --- 0.31379 0.32513 0.32654 0.33056 0.33192 Eigenvalues --- 0.33212 0.33486 0.34002 0.34523 0.34676 Eigenvalues --- 0.34712 0.34922 0.34963 0.35305 0.35314 Eigenvalues --- 0.35633 0.38246 0.38723 0.38903 0.39266 Eigenvalues --- 0.41288 0.42457 0.42781 0.43407 0.44035 Eigenvalues --- 0.45132 0.48005 0.48807 0.49185 0.49481 Eigenvalues --- 0.49535 0.61638 0.91602 1.04442 2.05381 Eigenvectors required to have negative eigenvalues: R20 R21 D8 D50 D12 1 -0.58096 0.50885 -0.19876 0.19865 -0.19631 D16 D47 D49 D15 D11 1 -0.19421 -0.17878 0.17184 0.16324 0.16115 RFO step: Lambda0=6.384594848D-08 Lambda=-3.90014301D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02635634 RMS(Int)= 0.00072747 Iteration 2 RMS(Cart)= 0.00077931 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85037 0.00001 0.00000 -0.00001 -0.00001 2.85036 R2 2.85350 -0.00008 0.00000 -0.00013 -0.00013 2.85337 R3 2.06618 0.00010 0.00000 0.00096 0.00096 2.06714 R4 2.05761 0.00002 0.00000 0.00010 0.00010 2.05771 R5 2.64389 0.00001 0.00000 -0.00005 -0.00005 2.64384 R6 2.64951 0.00003 0.00000 -0.00009 -0.00009 2.64943 R7 2.62037 -0.00001 0.00000 0.00001 0.00001 2.62037 R8 2.04701 -0.00000 0.00000 -0.00004 -0.00004 2.04697 R9 2.62819 0.00006 0.00000 -0.00014 -0.00014 2.62805 R10 2.04114 -0.00001 0.00000 0.00002 0.00002 2.04116 R11 2.63302 0.00007 0.00000 -0.00015 -0.00015 2.63287 R12 2.74885 0.00218 0.00000 0.00264 0.00264 2.75149 R13 2.61652 -0.00000 0.00000 0.00001 0.00001 2.61652 R14 2.04156 -0.00001 0.00000 -0.00000 -0.00000 2.04156 R15 2.04782 0.00006 0.00000 0.00045 0.00045 2.04827 R16 2.32710 0.00013 0.00000 -0.00130 -0.00130 2.32581 R17 2.32676 0.00020 0.00000 -0.00036 -0.00036 2.32640 R18 2.77959 0.00004 0.00000 0.00065 0.00065 2.78024 R19 2.02084 -0.00002 0.00000 0.00021 0.00021 2.02105 R20 3.91099 -0.00006 0.00000 -0.00671 -0.00671 3.90428 R21 3.93632 -0.00013 0.00000 -0.00715 -0.00715 3.92917 R22 2.63422 0.00006 0.00000 0.00023 0.00023 2.63445 R23 2.65188 0.00003 0.00000 -0.00006 -0.00006 2.65181 R24 2.63569 -0.00001 0.00000 0.00001 0.00001 2.63569 R25 2.04601 -0.00000 0.00000 0.00003 0.00003 2.04604 R26 2.63402 0.00004 0.00000 0.00005 0.00005 2.63407 R27 2.04264 -0.00001 0.00000 0.00001 0.00001 2.04264 R28 2.64479 -0.00001 0.00000 -0.00011 -0.00011 2.64468 R29 2.58254 0.00003 0.00000 0.00019 0.00019 2.58273 R30 2.61354 0.00002 0.00000 0.00014 0.00014 2.61369 R31 2.04754 0.00000 0.00000 0.00003 0.00003 2.04756 R32 2.04858 0.00001 0.00000 0.00012 0.00012 2.04870 R33 2.69652 0.00000 0.00000 -0.00013 -0.00013 2.69639 R34 2.05494 0.00000 0.00000 0.00002 0.00002 2.05496 R35 2.06539 0.00001 0.00000 0.00008 0.00008 2.06547 R36 2.06562 -0.00002 0.00000 -0.00006 -0.00006 2.06556 R37 4.20242 -0.00002 0.00000 -0.00118 -0.00118 4.20123 R38 1.82319 0.00000 0.00000 0.00041 0.00041 1.82361 R39 1.82617 0.00006 0.00000 0.00021 0.00021 1.82638 A1 1.99368 -0.00006 0.00000 -0.00002 -0.00002 1.99365 A2 1.89278 0.00005 0.00000 -0.00056 -0.00056 1.89222 A3 1.90497 0.00001 0.00000 -0.00002 -0.00002 1.90496 A4 1.88393 -0.00002 0.00000 0.00032 0.00032 1.88425 A5 1.90152 -0.00000 0.00000 -0.00015 -0.00015 1.90137 A6 1.88403 0.00003 0.00000 0.00046 0.00046 1.88449 A7 2.10387 -0.00004 0.00000 0.00028 0.00028 2.10416 A8 2.10847 0.00004 0.00000 -0.00024 -0.00024 2.10823 A9 2.07064 0.00000 0.00000 -0.00005 -0.00005 2.07059 A10 2.11608 0.00001 0.00000 -0.00005 -0.00005 2.11603 A11 2.08770 -0.00000 0.00000 -0.00003 -0.00003 2.08767 A12 2.07940 -0.00001 0.00000 0.00008 0.00008 2.07948 A13 2.07199 0.00001 0.00000 -0.00007 -0.00007 2.07192 A14 2.11485 -0.00002 0.00000 -0.00001 -0.00001 2.11485 A15 2.09633 0.00000 0.00000 0.00008 0.00008 2.09641 A16 2.12022 -0.00005 0.00000 0.00027 0.00027 2.12049 A17 2.08046 0.00002 0.00000 -0.00019 -0.00019 2.08027 A18 2.08251 0.00003 0.00000 -0.00008 -0.00008 2.08242 A19 2.07666 0.00002 0.00000 -0.00031 -0.00031 2.07636 A20 2.09256 -0.00000 0.00000 0.00018 0.00018 2.09274 A21 2.11395 -0.00002 0.00000 0.00013 0.00013 2.11408 A22 2.11076 -0.00001 0.00000 0.00020 0.00020 2.11097 A23 2.06405 -0.00000 0.00000 -0.00088 -0.00088 2.06317 A24 2.10837 0.00001 0.00000 0.00067 0.00067 2.10904 A25 2.06772 0.00007 0.00000 -0.00004 -0.00004 2.06768 A26 2.06708 0.00005 0.00000 -0.00018 -0.00018 2.06690 A27 2.14839 -0.00011 0.00000 0.00023 0.00023 2.14861 A28 2.12832 0.00004 0.00000 0.00080 0.00080 2.12912 A29 2.09465 -0.00001 0.00000 0.00038 0.00038 2.09503 A30 1.60926 -0.00005 0.00000 -0.00495 -0.00495 1.60431 A31 1.64260 -0.00006 0.00000 -0.00195 -0.00195 1.64065 A32 2.06012 -0.00003 0.00000 -0.00116 -0.00116 2.05896 A33 1.65251 0.00001 0.00000 0.00084 0.00084 1.65335 A34 1.60325 0.00002 0.00000 0.00075 0.00075 1.60400 A35 1.46011 0.00002 0.00000 0.00276 0.00276 1.46287 A36 2.14128 0.00006 0.00000 0.00086 0.00086 2.14214 A37 2.09045 -0.00006 0.00000 -0.00080 -0.00080 2.08965 A38 2.05146 -0.00000 0.00000 -0.00006 -0.00006 2.05140 A39 2.12485 -0.00001 0.00000 -0.00011 -0.00011 2.12474 A40 2.09655 0.00000 0.00000 -0.00001 -0.00001 2.09654 A41 2.06178 0.00001 0.00000 0.00012 0.00012 2.06190 A42 2.08960 0.00001 0.00000 0.00013 0.00013 2.08974 A43 2.08032 -0.00002 0.00000 -0.00016 -0.00016 2.08016 A44 2.11327 0.00000 0.00000 0.00002 0.00002 2.11329 A45 2.08271 -0.00001 0.00000 -0.00005 -0.00005 2.08267 A46 2.17549 0.00004 0.00000 0.00017 0.00017 2.17567 A47 2.02497 -0.00003 0.00000 -0.00012 -0.00012 2.02485 A48 2.09718 0.00001 0.00000 -0.00002 -0.00002 2.09715 A49 2.07589 -0.00000 0.00000 -0.00001 -0.00001 2.07588 A50 2.11012 -0.00001 0.00000 0.00003 0.00003 2.11015 A51 2.12055 -0.00001 0.00000 0.00010 0.00010 2.12065 A52 2.08199 0.00000 0.00000 0.00009 0.00009 2.08208 A53 2.08065 0.00000 0.00000 -0.00019 -0.00019 2.08046 A54 2.06295 0.00008 0.00000 0.00014 0.00014 2.06309 A55 1.84798 0.00000 0.00000 -0.00000 -0.00000 1.84798 A56 1.94053 0.00000 0.00000 0.00044 0.00044 1.94096 A57 1.94092 0.00000 0.00000 -0.00021 -0.00021 1.94070 A58 1.91074 -0.00000 0.00000 -0.00021 -0.00021 1.91054 A59 1.91032 -0.00001 0.00000 -0.00004 -0.00004 1.91028 A60 1.91217 0.00001 0.00000 0.00002 0.00002 1.91219 A61 1.77350 0.00008 0.00000 0.00593 0.00593 1.77943 A62 1.78524 0.00003 0.00000 0.00353 0.00353 1.78877 A63 1.53793 0.00003 0.00000 0.00443 0.00443 1.54236 A64 3.25187 -0.00011 0.00000 -0.00691 -0.00691 3.24496 A65 2.93777 0.00002 0.00000 0.00229 0.00229 2.94006 D1 2.21591 -0.00001 0.00000 0.01529 0.01529 2.23120 D2 -0.94748 0.00002 0.00000 0.01531 0.01531 -0.93217 D3 -1.96569 -0.00003 0.00000 0.01529 0.01529 -1.95040 D4 1.15411 -0.00001 0.00000 0.01531 0.01531 1.16942 D5 0.08274 0.00003 0.00000 0.01551 0.01551 0.09825 D6 -3.08065 0.00006 0.00000 0.01553 0.01553 -3.06512 D7 -3.05482 0.00006 0.00000 0.01734 0.01734 -3.03748 D8 0.07186 0.00008 0.00000 0.01907 0.01907 0.09092 D9 1.53702 0.00008 0.00000 0.01939 0.01939 1.55641 D10 -1.40074 0.00006 0.00000 0.01709 0.01709 -1.38365 D11 1.12185 0.00005 0.00000 0.01783 0.01783 1.13968 D12 -2.03466 0.00007 0.00000 0.01956 0.01956 -2.01510 D13 -0.56949 0.00006 0.00000 0.01988 0.01988 -0.54961 D14 2.77593 0.00004 0.00000 0.01758 0.01758 2.79351 D15 -0.91976 0.00002 0.00000 0.01719 0.01719 -0.90257 D16 2.20691 0.00004 0.00000 0.01892 0.01892 2.22583 D17 -2.61110 0.00004 0.00000 0.01924 0.01924 -2.59186 D18 0.73432 0.00002 0.00000 0.01694 0.01694 0.75126 D19 3.12256 0.00000 0.00000 -0.00041 -0.00041 3.12215 D20 -0.02169 -0.00000 0.00000 -0.00182 -0.00182 -0.02351 D21 0.00230 -0.00002 0.00000 -0.00043 -0.00043 0.00187 D22 3.14123 -0.00002 0.00000 -0.00184 -0.00184 3.13939 D23 -3.12518 0.00000 0.00000 0.00011 0.00010 -3.12508 D24 0.01288 0.00003 0.00000 -0.00152 -0.00152 0.01135 D25 -0.00498 0.00002 0.00000 0.00013 0.00013 -0.00485 D26 3.13308 0.00005 0.00000 -0.00150 -0.00150 3.13158 D27 0.00172 0.00000 0.00000 0.00036 0.00036 0.00209 D28 3.13926 0.00000 0.00000 -0.00050 -0.00050 3.13876 D29 -3.13722 0.00000 0.00000 0.00177 0.00177 -3.13546 D30 0.00031 0.00001 0.00000 0.00091 0.00091 0.00122 D31 -0.00323 0.00002 0.00000 0.00000 0.00000 -0.00323 D32 3.13853 0.00002 0.00000 -0.00004 -0.00004 3.13849 D33 -3.14081 0.00002 0.00000 0.00086 0.00086 -3.13996 D34 0.00095 0.00002 0.00000 0.00082 0.00082 0.00177 D35 0.00063 -0.00002 0.00000 -0.00029 -0.00029 0.00033 D36 -3.13650 -0.00003 0.00000 -0.00022 -0.00022 -3.13672 D37 -3.14114 -0.00002 0.00000 -0.00025 -0.00025 -3.14139 D38 0.00492 -0.00003 0.00000 -0.00018 -0.00018 0.00474 D39 0.00465 -0.00001 0.00000 0.00736 0.00736 0.01201 D40 -3.13680 -0.00002 0.00000 0.00726 0.00726 -3.12953 D41 -3.13678 -0.00001 0.00000 0.00732 0.00732 -3.12946 D42 0.00496 -0.00002 0.00000 0.00723 0.00723 0.01219 D43 0.00355 -0.00000 0.00000 0.00022 0.00022 0.00377 D44 -3.13442 -0.00003 0.00000 0.00190 0.00190 -3.13252 D45 3.14062 0.00001 0.00000 0.00015 0.00015 3.14077 D46 0.00265 -0.00002 0.00000 0.00182 0.00182 0.00448 D47 -0.01288 -0.00000 0.00000 0.00173 0.00173 -0.01115 D48 3.13117 -0.00002 0.00000 0.00029 0.00029 3.13145 D49 -3.13983 -0.00002 0.00000 0.00002 0.00002 -3.13981 D50 0.00421 -0.00004 0.00000 -0.00142 -0.00142 0.00279 D51 1.65460 -0.00005 0.00000 -0.00350 -0.00350 1.65110 D52 -1.48454 -0.00007 0.00000 -0.00495 -0.00495 -1.48948 D53 -1.68870 0.00005 0.00000 0.00349 0.00349 -1.68521 D54 1.45534 0.00003 0.00000 0.00204 0.00204 1.45739 D55 2.80629 0.00005 0.00000 0.10824 0.10824 2.91453 D56 0.67169 0.00001 0.00000 0.10795 0.10795 0.77964 D57 -1.38319 0.00004 0.00000 0.10909 0.10909 -1.27411 D58 1.01035 -0.00001 0.00000 -0.00285 -0.00285 1.00750 D59 -3.13982 0.00003 0.00000 -0.00213 -0.00213 3.14124 D60 -3.13444 -0.00001 0.00000 0.00001 0.00001 -3.13442 D61 0.00377 -0.00001 0.00000 -0.00100 -0.00100 0.00277 D62 0.00476 0.00001 0.00000 0.00143 0.00143 0.00618 D63 -3.14023 0.00000 0.00000 0.00041 0.00041 -3.13981 D64 3.13263 0.00000 0.00000 -0.00015 -0.00015 3.13248 D65 -0.00986 0.00000 0.00000 0.00065 0.00065 -0.00921 D66 -0.00664 -0.00002 0.00000 -0.00152 -0.00152 -0.00816 D67 3.13406 -0.00001 0.00000 -0.00072 -0.00072 3.13334 D68 -0.00021 -0.00001 0.00000 -0.00059 -0.00059 -0.00081 D69 -3.14117 -0.00001 0.00000 -0.00077 -0.00077 3.14125 D70 -3.13848 0.00000 0.00000 0.00040 0.00040 -3.13808 D71 0.00375 -0.00000 0.00000 0.00022 0.00022 0.00397 D72 -0.00263 0.00000 0.00000 -0.00020 -0.00020 -0.00283 D73 -3.13961 -0.00002 0.00000 -0.00189 -0.00189 -3.14150 D74 3.13831 0.00001 0.00000 -0.00002 -0.00002 3.13829 D75 0.00133 -0.00001 0.00000 -0.00171 -0.00171 -0.00038 D76 0.00079 -0.00000 0.00000 0.00011 0.00011 0.00090 D77 -3.13820 0.00000 0.00000 0.00029 0.00029 -3.13791 D78 3.13815 0.00001 0.00000 0.00166 0.00166 3.13981 D79 -0.00084 0.00002 0.00000 0.00184 0.00184 0.00100 D80 -0.03173 0.00015 0.00000 0.01671 0.01671 -0.01502 D81 3.11435 0.00014 0.00000 0.01507 0.01507 3.12941 D82 0.00397 0.00001 0.00000 0.00078 0.00078 0.00475 D83 -3.13673 0.00001 0.00000 -0.00002 -0.00002 -3.13675 D84 -3.14028 0.00001 0.00000 0.00059 0.00059 -3.13968 D85 0.00220 0.00000 0.00000 -0.00021 -0.00021 0.00200 D86 -3.11469 -0.00009 0.00000 -0.00640 -0.00640 -3.12110 D87 -1.04090 -0.00009 0.00000 -0.00642 -0.00642 -1.04731 D88 1.09499 -0.00008 0.00000 -0.00624 -0.00624 1.08875 D89 -2.10198 -0.00001 0.00000 0.00159 0.00159 -2.10039 Item Value Threshold Converged? Maximum Force 0.002182 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.112175 0.001800 NO RMS Displacement 0.026416 0.001200 NO Predicted change in Energy=-2.028558D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046726 0.023691 -0.027614 2 6 0 0.073369 0.000216 1.480312 3 6 0 1.189733 0.471707 2.179453 4 6 0 1.220183 0.477891 3.565748 5 6 0 0.113798 0.001074 4.260455 6 6 0 -1.014226 -0.474112 3.594932 7 6 0 -1.027651 -0.469227 2.210400 8 1 0 -1.892529 -0.824094 1.661864 9 1 0 -1.861304 -0.834487 4.160389 10 7 0 0.136142 -0.000837 5.716307 11 8 0 1.135212 0.434434 6.288301 12 8 0 -0.845581 -0.437996 6.316866 13 1 0 2.083674 0.839748 4.104391 14 1 0 2.049959 0.836162 1.631249 15 6 0 -0.302831 -1.301241 -0.661866 16 6 0 -0.252337 -1.505782 -2.117942 17 6 0 0.106256 -0.495508 -3.009147 18 6 0 0.139088 -0.710087 -4.386900 19 6 0 -0.192166 -1.963279 -4.899457 20 6 0 -0.550445 -2.990909 -4.019559 21 6 0 -0.575379 -2.760929 -2.655938 22 1 0 -0.850806 -3.569339 -1.988148 23 1 0 -0.803412 -3.963530 -4.424577 24 8 0 -0.193694 -2.283941 -6.228031 25 6 0 0.149734 -1.266611 -7.167737 26 1 0 0.064421 -1.727021 -8.149196 27 1 0 -0.537501 -0.419247 -7.101939 28 1 0 1.174932 -0.918908 -7.016671 29 1 0 0.422867 0.102860 -5.040334 30 1 0 0.365156 0.488615 -2.639343 31 1 0 -0.586434 -2.130154 -0.048443 32 1 0 -0.697608 0.758165 -0.348702 33 1 0 1.018746 0.346852 -0.396986 34 8 0 -2.322321 -0.867014 -0.620749 35 1 0 -2.685558 -1.550799 -1.196720 36 8 0 1.605869 -2.088194 -0.415394 37 1 0 1.736688 -2.023873 0.540027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508344 0.000000 3 C 2.525535 1.399061 0.000000 4 C 3.807302 2.427426 1.386643 0.000000 5 C 4.288653 2.780437 2.389498 1.390705 0.000000 6 C 3.807396 2.424761 2.784886 2.428939 1.393256 7 C 2.531000 1.402016 2.408964 2.790476 2.393076 8 H 2.708096 2.139440 3.383392 3.874134 3.385104 9 H 4.681497 3.409178 3.865110 3.401690 2.146905 10 N 5.744669 4.236460 3.720577 2.455449 1.456025 11 O 6.422172 4.942956 4.109379 2.724226 2.311546 12 O 6.423534 4.942545 4.699814 3.560180 2.311280 13 H 4.678522 3.410561 2.154059 1.080136 2.146658 14 H 2.724863 2.151395 1.083210 2.135222 3.370285 15 C 1.509937 2.534609 3.666631 4.832970 5.108703 16 C 2.607335 3.914274 4.945466 6.197386 6.564192 17 C 3.026987 4.516865 5.388042 6.739257 7.286547 18 C 4.421576 5.910417 6.754072 8.113240 8.676586 19 C 5.266875 6.680365 7.612475 8.922653 9.373169 20 C 5.037861 6.291625 7.310655 8.526697 8.829032 21 C 3.879331 5.015313 6.078369 7.240399 7.479313 22 H 4.190360 5.062216 6.153271 7.177383 7.261085 23 H 5.996161 7.165733 8.201046 9.363036 9.591097 24 O 6.620282 8.044081 8.955068 10.273503 10.738910 25 C 7.256504 8.740677 9.564168 10.926886 11.498343 26 H 8.308153 9.783193 10.619874 11.976533 12.529493 27 H 7.112215 8.614183 9.482689 10.848680 11.388805 28 H 7.142007 8.617248 9.300684 10.674300 11.364240 29 H 5.027436 6.530812 7.269763 8.651069 9.306479 30 H 2.671831 4.158754 4.888866 6.263732 6.921567 31 H 2.245078 2.703869 3.858493 4.809172 4.857887 32 H 1.093885 2.124661 3.167915 4.367996 4.740875 33 H 1.088894 2.130292 2.585124 3.970013 4.757126 34 O 2.599529 3.302405 4.686986 5.646668 5.523985 35 H 3.363214 4.145338 5.523311 6.484713 6.326569 36 O 2.653555 3.209940 3.668718 4.752161 5.334312 37 H 2.714904 2.783469 3.035588 3.959872 4.536052 6 7 8 9 10 6 C 0.000000 7 C 1.384605 0.000000 8 H 2.151896 1.083899 0.000000 9 H 1.080348 2.151941 2.498742 0.000000 10 N 2.459181 3.723599 4.607794 2.665641 0.000000 11 O 3.563675 4.703600 5.670541 3.888095 1.230764 12 O 2.727393 4.110619 4.786880 2.416463 1.231080 13 H 3.403345 3.870524 4.954240 4.285913 2.664158 14 H 3.868088 3.392807 4.277920 4.948293 4.588133 15 C 4.394377 3.076934 2.855613 5.089286 6.524173 16 C 5.855061 4.517754 4.176345 6.515892 7.986941 17 C 6.698492 5.341358 5.091311 7.442341 8.739516 18 C 8.068175 6.704003 6.381850 8.779134 10.128072 19 C 8.663027 7.313022 6.873130 9.281218 10.800621 20 C 8.033046 6.737877 6.226944 8.560377 10.207792 21 C 6.670495 5.397935 4.912192 7.199104 8.844143 22 H 6.385759 5.222047 4.684458 6.804780 8.547918 23 H 8.748314 7.502223 6.934479 9.198461 10.928093 24 O 10.021943 8.671550 8.201685 10.620786 12.165055 25 C 10.854396 9.485332 9.073506 11.513360 12.946079 26 H 11.859924 10.492660 10.044990 12.491234 13.972725 27 H 10.707629 9.325364 8.877176 11.347463 12.842753 28 H 10.844186 9.496970 9.205177 11.582423 12.808227 29 H 8.773023 7.416497 7.151207 9.526245 10.760961 30 H 6.457222 5.135891 5.031970 7.276268 8.373106 31 H 4.024880 2.838261 2.517306 4.584573 6.187766 32 H 4.143790 2.857345 2.823783 4.921649 6.168918 33 H 4.554378 3.413530 3.753065 5.519050 6.186455 34 O 4.431416 3.138441 2.323120 4.803423 6.852196 35 H 5.187729 3.940422 3.054259 5.467277 7.625898 36 O 5.054985 4.056017 4.260485 5.876296 6.641906 37 H 4.393373 3.584500 3.983617 5.240916 5.783450 11 12 13 14 15 11 O 0.000000 12 O 2.164599 0.000000 13 H 2.415228 3.886928 0.000000 14 H 4.763012 5.653551 2.473374 0.000000 15 C 7.306528 7.052834 5.744253 3.919501 0.000000 16 C 8.738115 8.522798 7.048112 4.984145 1.471239 17 C 9.400324 9.374637 7.503033 5.204287 2.515212 18 C 10.782491 10.752405 8.847905 6.500802 3.797452 19 C 11.518546 11.338401 9.700808 7.450780 4.290422 20 C 10.992106 10.651110 9.360078 7.303438 3.767014 21 C 9.650694 9.272553 8.107865 6.181540 2.486222 22 H 9.406066 8.875730 8.072809 6.397102 2.683946 23 H 11.741639 11.305298 10.205392 8.237220 4.636416 24 O 12.876883 12.696728 11.031898 8.748560 5.653300 25 C 13.598886 13.546652 11.629176 9.244169 6.521686 26 H 14.637616 14.551860 12.681328 10.303853 7.508414 27 H 13.521290 13.422355 11.577455 9.194541 6.504424 28 H 13.373683 13.494331 11.295871 8.867495 6.535558 29 H 11.355851 11.440606 9.323479 6.906169 4.655010 30 H 8.960957 9.085052 6.968109 4.604053 2.749583 31 H 7.049503 6.591488 5.761581 4.309404 1.069493 32 H 6.893028 6.773661 5.250925 3.387538 2.120159 33 H 6.686875 7.011955 4.651818 2.327351 2.129070 34 O 7.834749 7.106006 6.682273 5.204723 2.066055 35 H 8.635102 7.815230 7.520776 6.010002 2.454738 36 O 7.178071 7.352284 5.406440 3.596918 2.079225 37 H 6.280740 6.523418 4.585347 3.077126 2.475152 16 17 18 19 20 16 C 0.000000 17 C 1.394091 0.000000 18 C 2.436086 1.394749 0.000000 19 C 2.819530 2.411779 1.393892 0.000000 20 C 2.431176 2.771139 2.410922 1.399503 0.000000 21 C 1.403279 2.391969 2.777165 2.411737 1.383103 22 H 2.152506 3.377402 3.861247 3.389536 2.133408 23 H 3.415373 3.854622 3.387421 2.144793 1.083524 24 O 4.183515 3.694546 2.444897 1.366724 2.346151 25 C 5.071420 4.229700 2.835999 2.397361 3.657114 26 H 6.043617 5.285686 3.898026 3.268403 4.362267 27 H 5.109022 4.143813 2.813148 2.711867 4.014310 28 H 5.136056 4.169123 2.834127 2.728051 4.031476 29 H 3.403528 2.141029 1.080920 2.160334 3.400106 30 H 2.151923 1.082720 2.131184 3.380903 3.853622 31 H 2.187302 3.452196 4.622249 4.869870 4.063491 32 H 2.907564 3.048912 4.377541 5.326453 5.249038 33 H 2.830122 2.892334 4.220229 5.203389 5.169723 34 O 2.633333 3.426434 4.501894 4.903743 4.382052 35 H 2.602161 3.491813 4.343117 4.483013 3.821131 36 O 2.586658 3.393087 4.452357 4.832738 4.295880 37 H 3.359976 4.194144 5.343498 5.771667 5.191913 21 22 23 24 25 21 C 0.000000 22 H 1.084126 0.000000 23 H 2.150890 2.468566 0.000000 24 O 3.623955 4.478912 2.538745 0.000000 25 C 4.807817 5.756021 3.963180 1.426868 0.000000 26 H 5.626206 6.495405 4.430338 2.016844 1.087436 27 H 5.025121 6.014325 4.449823 2.087823 1.093000 28 H 5.047041 6.034438 4.461224 2.087679 1.093046 29 H 3.857865 4.941976 4.291672 2.736346 2.544778 30 H 3.382960 4.285978 4.937024 4.569251 4.861438 31 H 2.682729 2.429733 4.749620 6.193965 7.209161 32 H 4.209787 4.630177 6.238458 6.638889 7.163585 33 H 4.159616 4.622074 6.174232 6.510926 7.014379 34 O 3.283400 3.367150 5.134647 6.162819 7.009550 35 H 2.836651 2.840278 4.447786 5.662241 6.616093 36 O 3.198508 3.271482 5.039351 6.087979 6.956253 37 H 4.012867 3.933860 5.904377 7.042771 7.905789 26 27 28 29 30 26 H 0.000000 27 H 1.780262 0.000000 28 H 1.780139 1.785878 0.000000 29 H 3.625186 2.333478 2.348515 0.000000 30 H 5.946257 4.642604 4.668818 2.432467 0.000000 31 H 8.136850 7.258197 7.288740 5.560937 3.804765 32 H 8.222199 6.856978 7.126065 4.867885 2.539520 33 H 8.081364 6.925692 6.741422 4.687780 2.339966 34 O 7.944411 6.737352 7.289808 5.292395 3.624222 35 H 7.478660 6.384839 7.012453 5.212510 3.942997 36 O 7.894188 7.217292 6.717871 5.252644 3.622880 37 H 8.853655 8.133045 7.657689 6.114699 4.278094 31 32 33 34 35 31 H 0.000000 32 H 2.906011 0.000000 33 H 2.972145 1.765610 0.000000 34 O 2.221793 2.314068 3.561779 0.000000 35 H 2.461812 3.162656 4.238222 0.965010 0.000000 36 O 2.223197 3.662268 2.504895 4.118753 4.394953 37 H 2.398851 3.802022 2.648352 4.377360 4.774552 36 37 36 O 0.000000 37 H 0.966479 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.221300 -0.495982 -0.731052 2 6 0 1.701672 -0.349201 -0.481939 3 6 0 2.505349 -1.477518 -0.286039 4 6 0 3.871374 -1.360227 -0.078682 5 6 0 4.438528 -0.090495 -0.065378 6 6 0 3.666935 1.053401 -0.258534 7 6 0 2.305093 0.916234 -0.467586 8 1 0 1.677513 1.785008 -0.629485 9 1 0 4.135020 2.027019 -0.247648 10 7 0 5.871330 0.044988 0.155367 11 8 0 6.540084 -0.976403 0.311287 12 8 0 6.356486 1.176227 0.177247 13 1 0 4.490410 -2.231928 0.075027 14 1 0 2.055345 -2.462812 -0.292030 15 6 0 -0.646247 0.337078 0.181790 16 6 0 -2.113473 0.228662 0.175545 17 6 0 -2.802018 -0.634314 -0.675729 18 6 0 -4.194463 -0.714246 -0.669985 19 6 0 -4.929105 0.083533 0.205678 20 6 0 -4.254731 0.952753 1.070713 21 6 0 -2.873249 1.017308 1.053024 22 1 0 -2.366559 1.692800 1.732955 23 1 0 -4.831875 1.567487 1.751176 24 8 0 -6.292841 0.086576 0.295943 25 6 0 -7.028312 -0.771202 -0.575408 26 1 0 -8.077563 -0.594635 -0.350879 27 1 0 -6.834586 -0.530132 -1.623741 28 1 0 -6.788377 -1.821533 -0.391057 29 1 0 -4.685983 -1.397661 -1.348027 30 1 0 -2.257324 -1.263179 -1.368635 31 1 0 -0.196902 1.023194 0.868193 32 1 0 0.012804 -0.194965 -1.761829 33 1 0 -0.056730 -1.543336 -0.624094 34 8 0 -0.588631 1.944056 -1.115472 35 1 0 -1.286379 2.510188 -0.763496 36 8 0 -0.486232 -0.983914 1.779460 37 1 0 0.469015 -1.027471 1.919770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1791365 0.0974636 0.0951957 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.6184542740 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.34D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999956 0.009352 -0.000127 -0.000016 Ang= 1.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23402547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1675 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1002. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 1581 83. Error on total polarization charges = 0.02541 SCF Done: E(RB3LYP) = -1012.37347307 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080020 0.000097223 -0.000089628 2 6 -0.000014059 -0.000020842 0.000016466 3 6 0.000020563 -0.000076577 -0.000013101 4 6 0.000023663 0.000012078 -0.000015306 5 6 -0.000053546 0.000013303 -0.001484040 6 6 -0.000018683 -0.000050755 -0.000046815 7 6 -0.000058800 0.000036870 -0.000046362 8 1 0.000029664 0.000120035 -0.000005439 9 1 0.000008467 -0.000027230 -0.000000080 10 7 -0.000278255 -0.000094505 0.000959682 11 8 0.000650152 0.000251650 0.000383290 12 8 -0.000352847 -0.000126828 0.000205109 13 1 -0.000005669 0.000003753 -0.000003160 14 1 0.000008699 0.000033723 -0.000004702 15 6 -0.000024608 0.000033470 0.000086498 16 6 -0.000070665 -0.000000805 -0.000014514 17 6 -0.000117104 -0.000066253 0.000112902 18 6 -0.000008580 0.000000860 -0.000007471 19 6 0.000145881 -0.000038678 0.000056577 20 6 0.000043145 0.000001114 0.000021641 21 6 0.000023836 0.000063914 0.000003593 22 1 0.000038492 0.000005150 0.000004104 23 1 0.000015649 -0.000005047 0.000004669 24 8 -0.000215575 0.000073847 -0.000079503 25 6 0.000079585 -0.000033172 -0.000005228 26 1 0.000035401 -0.000007306 -0.000003861 27 1 -0.000021171 -0.000039755 -0.000040223 28 1 -0.000004351 0.000043550 0.000048871 29 1 -0.000005625 0.000002519 -0.000003098 30 1 -0.000006769 0.000000872 -0.000001612 31 1 0.000140864 0.000017334 0.000024461 32 1 0.000135944 -0.000146134 0.000015193 33 1 -0.000068652 0.000124719 0.000022444 34 8 -0.000058405 -0.000134186 0.000097994 35 1 0.000048084 0.000033542 -0.000148279 36 8 0.000046958 -0.000107455 0.000014534 37 1 -0.000031659 0.000006003 -0.000065605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001484040 RMS 0.000199157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001548888 RMS 0.000138632 Search for a saddle point. Step number 46 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 32 33 36 39 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03665 0.00075 0.00113 0.00247 0.00507 Eigenvalues --- 0.00560 0.00731 0.01296 0.01392 0.01489 Eigenvalues --- 0.01593 0.01715 0.01809 0.01897 0.02092 Eigenvalues --- 0.02172 0.02204 0.02273 0.02404 0.02436 Eigenvalues --- 0.02586 0.02604 0.02687 0.02716 0.02856 Eigenvalues --- 0.03142 0.03151 0.03262 0.03685 0.03873 Eigenvalues --- 0.03995 0.04514 0.04866 0.06097 0.07340 Eigenvalues --- 0.07824 0.08427 0.08780 0.08825 0.09033 Eigenvalues --- 0.10162 0.10776 0.10833 0.11085 0.11564 Eigenvalues --- 0.11811 0.11843 0.12109 0.12340 0.12712 Eigenvalues --- 0.13648 0.14737 0.15911 0.17693 0.18215 Eigenvalues --- 0.18573 0.18789 0.19033 0.19173 0.19567 Eigenvalues --- 0.19662 0.20182 0.22209 0.23590 0.23981 Eigenvalues --- 0.24980 0.27125 0.27458 0.29441 0.29722 Eigenvalues --- 0.31379 0.32513 0.32656 0.33066 0.33192 Eigenvalues --- 0.33213 0.33486 0.34002 0.34523 0.34683 Eigenvalues --- 0.34712 0.34921 0.34963 0.35306 0.35314 Eigenvalues --- 0.35633 0.38242 0.38725 0.38925 0.39266 Eigenvalues --- 0.41289 0.42455 0.42915 0.43406 0.44035 Eigenvalues --- 0.45118 0.48005 0.48788 0.49415 0.49488 Eigenvalues --- 0.49546 0.61624 0.91611 1.04436 2.04521 Eigenvectors required to have negative eigenvalues: R20 R21 D12 D8 D16 1 -0.58145 0.50667 -0.20393 -0.20348 -0.20035 D50 D47 D49 D48 D15 1 0.19211 -0.18418 0.16556 -0.15762 0.15648 RFO step: Lambda0=1.103915083D-07 Lambda=-3.03902586D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01399935 RMS(Int)= 0.00022101 Iteration 2 RMS(Cart)= 0.00023143 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85036 -0.00005 0.00000 -0.00004 -0.00004 2.85032 R2 2.85337 0.00007 0.00000 0.00010 0.00010 2.85347 R3 2.06714 -0.00020 0.00000 -0.00069 -0.00069 2.06645 R4 2.05771 -0.00003 0.00000 0.00001 0.00001 2.05772 R5 2.64384 0.00000 0.00000 -0.00001 -0.00001 2.64383 R6 2.64943 -0.00007 0.00000 0.00005 0.00005 2.64948 R7 2.62037 0.00002 0.00000 0.00009 0.00009 2.62047 R8 2.04697 0.00002 0.00000 0.00005 0.00005 2.04702 R9 2.62805 0.00006 0.00000 -0.00001 -0.00001 2.62804 R10 2.04116 -0.00000 0.00000 -0.00002 -0.00002 2.04115 R11 2.63287 0.00004 0.00000 0.00008 0.00008 2.63295 R12 2.75149 0.00155 0.00000 -0.00037 -0.00037 2.75111 R13 2.61652 -0.00002 0.00000 -0.00006 -0.00006 2.61647 R14 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R15 2.04827 -0.00006 0.00000 -0.00026 -0.00026 2.04802 R16 2.32581 0.00080 0.00000 0.00125 0.00125 2.32705 R17 2.32640 0.00042 0.00000 0.00047 0.00047 2.32688 R18 2.78024 -0.00010 0.00000 -0.00042 -0.00042 2.77982 R19 2.02105 -0.00002 0.00000 -0.00018 -0.00017 2.02088 R20 3.90428 -0.00000 0.00000 0.00399 0.00399 3.90827 R21 3.92917 0.00008 0.00000 0.00336 0.00336 3.93253 R22 2.63445 -0.00013 0.00000 -0.00018 -0.00018 2.63427 R23 2.65181 -0.00008 0.00000 -0.00003 -0.00003 2.65178 R24 2.63569 0.00001 0.00000 -0.00005 -0.00005 2.63564 R25 2.04604 -0.00000 0.00000 -0.00002 -0.00002 2.04602 R26 2.63407 -0.00001 0.00000 0.00003 0.00003 2.63411 R27 2.04264 0.00000 0.00000 -0.00001 -0.00001 2.04263 R28 2.64468 0.00001 0.00000 0.00001 0.00001 2.64468 R29 2.58273 0.00007 0.00000 -0.00011 -0.00011 2.58262 R30 2.61369 -0.00000 0.00000 -0.00001 -0.00001 2.61367 R31 2.04756 -0.00000 0.00000 -0.00002 -0.00002 2.04755 R32 2.04870 -0.00001 0.00000 -0.00008 -0.00008 2.04862 R33 2.69639 -0.00000 0.00000 0.00004 0.00004 2.69643 R34 2.05496 0.00000 0.00000 -0.00001 -0.00001 2.05494 R35 2.06547 -0.00002 0.00000 -0.00002 -0.00002 2.06545 R36 2.06556 0.00002 0.00000 0.00000 0.00000 2.06556 R37 4.20123 -0.00004 0.00000 -0.00075 -0.00075 4.20048 R38 1.82361 0.00004 0.00000 -0.00019 -0.00019 1.82342 R39 1.82638 -0.00007 0.00000 -0.00012 -0.00012 1.82626 A1 1.99365 -0.00006 0.00000 -0.00038 -0.00038 1.99327 A2 1.89222 -0.00002 0.00000 0.00047 0.00047 1.89269 A3 1.90496 0.00004 0.00000 0.00036 0.00036 1.90532 A4 1.88425 0.00007 0.00000 -0.00017 -0.00017 1.88408 A5 1.90137 0.00001 0.00000 0.00023 0.00023 1.90159 A6 1.88449 -0.00005 0.00000 -0.00054 -0.00054 1.88395 A7 2.10416 0.00011 0.00000 0.00012 0.00012 2.10428 A8 2.10823 -0.00015 0.00000 -0.00025 -0.00025 2.10799 A9 2.07059 0.00004 0.00000 0.00014 0.00014 2.07073 A10 2.11603 -0.00003 0.00000 -0.00006 -0.00006 2.11597 A11 2.08767 0.00002 0.00000 0.00021 0.00021 2.08787 A12 2.07948 0.00001 0.00000 -0.00014 -0.00014 2.07934 A13 2.07192 0.00000 0.00000 -0.00004 -0.00004 2.07188 A14 2.11485 -0.00000 0.00000 0.00004 0.00004 2.11489 A15 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A16 2.12049 -0.00002 0.00000 0.00005 0.00005 2.12054 A17 2.08027 0.00001 0.00000 -0.00001 -0.00001 2.08026 A18 2.08242 0.00001 0.00000 -0.00004 -0.00004 2.08238 A19 2.07636 -0.00001 0.00000 0.00004 0.00004 2.07639 A20 2.09274 0.00001 0.00000 -0.00006 -0.00006 2.09268 A21 2.11408 0.00000 0.00000 0.00002 0.00002 2.11410 A22 2.11097 0.00002 0.00000 -0.00012 -0.00012 2.11085 A23 2.06317 -0.00006 0.00000 0.00041 0.00041 2.06358 A24 2.10904 0.00004 0.00000 -0.00029 -0.00029 2.10875 A25 2.06768 0.00003 0.00000 -0.00005 -0.00005 2.06763 A26 2.06690 -0.00002 0.00000 0.00000 0.00000 2.06690 A27 2.14861 -0.00001 0.00000 0.00005 0.00005 2.14866 A28 2.12912 -0.00008 0.00000 -0.00055 -0.00055 2.12858 A29 2.09503 0.00004 0.00000 -0.00037 -0.00037 2.09466 A30 1.60431 0.00013 0.00000 0.00287 0.00287 1.60718 A31 1.64065 0.00006 0.00000 0.00193 0.00193 1.64258 A32 2.05896 0.00004 0.00000 0.00091 0.00091 2.05986 A33 1.65335 -0.00011 0.00000 -0.00093 -0.00092 1.65243 A34 1.60400 -0.00001 0.00000 -0.00069 -0.00069 1.60331 A35 1.46287 -0.00000 0.00000 -0.00132 -0.00132 1.46155 A36 2.14214 -0.00009 0.00000 -0.00039 -0.00039 2.14176 A37 2.08965 0.00007 0.00000 0.00035 0.00035 2.09000 A38 2.05140 0.00002 0.00000 0.00003 0.00003 2.05143 A39 2.12474 0.00002 0.00000 0.00009 0.00009 2.12483 A40 2.09654 -0.00001 0.00000 0.00003 0.00003 2.09657 A41 2.06190 -0.00001 0.00000 -0.00011 -0.00011 2.06179 A42 2.08974 -0.00001 0.00000 -0.00007 -0.00007 2.08966 A43 2.08016 0.00001 0.00000 0.00006 0.00006 2.08022 A44 2.11329 0.00000 0.00000 0.00002 0.00002 2.11331 A45 2.08267 -0.00003 0.00000 -0.00000 -0.00000 2.08267 A46 2.17567 -0.00000 0.00000 -0.00005 -0.00005 2.17562 A47 2.02485 0.00003 0.00000 0.00005 0.00005 2.02489 A48 2.09715 -0.00000 0.00000 0.00001 0.00001 2.09716 A49 2.07588 0.00000 0.00000 0.00002 0.00002 2.07590 A50 2.11015 -0.00000 0.00000 -0.00003 -0.00003 2.11012 A51 2.12065 0.00001 0.00000 -0.00005 -0.00005 2.12060 A52 2.08208 -0.00001 0.00000 -0.00006 -0.00006 2.08201 A53 2.08046 0.00001 0.00000 0.00011 0.00011 2.08057 A54 2.06309 0.00001 0.00000 -0.00001 -0.00001 2.06308 A55 1.84798 0.00001 0.00000 -0.00002 -0.00002 1.84796 A56 1.94096 0.00000 0.00000 -0.00018 -0.00018 1.94078 A57 1.94070 -0.00002 0.00000 0.00008 0.00008 1.94079 A58 1.91054 -0.00001 0.00000 0.00008 0.00008 1.91062 A59 1.91028 0.00001 0.00000 0.00004 0.00004 1.91033 A60 1.91219 0.00000 0.00000 -0.00001 -0.00001 1.91218 A61 1.77943 -0.00009 0.00000 -0.00294 -0.00294 1.77649 A62 1.78877 -0.00003 0.00000 -0.00093 -0.00096 1.78781 A63 1.54236 -0.00002 0.00000 0.00868 0.00871 1.55107 A64 3.24496 0.00019 0.00000 0.00480 0.00480 3.24976 A65 2.94006 0.00004 0.00000 -0.00100 -0.00100 2.93906 D1 2.23120 -0.00012 0.00000 -0.00915 -0.00915 2.22205 D2 -0.93217 -0.00013 0.00000 -0.00882 -0.00882 -0.94099 D3 -1.95040 -0.00008 0.00000 -0.00927 -0.00927 -1.95967 D4 1.16942 -0.00009 0.00000 -0.00894 -0.00894 1.16048 D5 0.09825 -0.00013 0.00000 -0.00945 -0.00945 0.08881 D6 -3.06512 -0.00014 0.00000 -0.00912 -0.00912 -3.07424 D7 -3.03748 -0.00006 0.00000 -0.00859 -0.00859 -3.04607 D8 0.09092 -0.00008 0.00000 -0.00939 -0.00939 0.08153 D9 1.55641 -0.00000 0.00000 -0.00925 -0.00925 1.54716 D10 -1.38365 -0.00004 0.00000 -0.00825 -0.00825 -1.39190 D11 1.13968 -0.00005 0.00000 -0.00882 -0.00882 1.13086 D12 -2.01510 -0.00007 0.00000 -0.00962 -0.00962 -2.02472 D13 -0.54961 0.00001 0.00000 -0.00948 -0.00948 -0.55910 D14 2.79351 -0.00003 0.00000 -0.00848 -0.00848 2.78503 D15 -0.90257 -0.00004 0.00000 -0.00821 -0.00821 -0.91078 D16 2.22583 -0.00005 0.00000 -0.00902 -0.00902 2.21682 D17 -2.59186 0.00002 0.00000 -0.00887 -0.00887 -2.60074 D18 0.75126 -0.00002 0.00000 -0.00787 -0.00787 0.74339 D19 3.12215 0.00001 0.00000 0.00081 0.00081 3.12296 D20 -0.02351 0.00000 0.00000 0.00184 0.00184 -0.02167 D21 0.00187 0.00002 0.00000 0.00049 0.00049 0.00236 D22 3.13939 0.00001 0.00000 0.00152 0.00152 3.14091 D23 -3.12508 -0.00000 0.00000 -0.00096 -0.00096 -3.12604 D24 0.01135 -0.00005 0.00000 0.00009 0.00009 0.01144 D25 -0.00485 -0.00001 0.00000 -0.00064 -0.00064 -0.00549 D26 3.13158 -0.00005 0.00000 0.00041 0.00041 3.13199 D27 0.00209 -0.00002 0.00000 0.00000 0.00000 0.00209 D28 3.13876 -0.00001 0.00000 0.00029 0.00029 3.13905 D29 -3.13546 -0.00001 0.00000 -0.00102 -0.00102 -3.13648 D30 0.00122 -0.00000 0.00000 -0.00073 -0.00073 0.00048 D31 -0.00323 0.00001 0.00000 -0.00037 -0.00037 -0.00360 D32 3.13849 0.00002 0.00000 -0.00029 -0.00029 3.13820 D33 -3.13996 -0.00000 0.00000 -0.00066 -0.00066 -3.14061 D34 0.00177 0.00001 0.00000 -0.00058 -0.00058 0.00119 D35 0.00033 -0.00001 0.00000 0.00023 0.00023 0.00056 D36 -3.13672 0.00000 0.00000 0.00029 0.00029 -3.13643 D37 -3.14139 -0.00001 0.00000 0.00015 0.00015 -3.14124 D38 0.00474 -0.00000 0.00000 0.00021 0.00021 0.00495 D39 0.01201 -0.00004 0.00000 -0.00074 -0.00074 0.01127 D40 -3.12953 -0.00003 0.00000 -0.00068 -0.00068 -3.13021 D41 -3.12946 -0.00003 0.00000 -0.00066 -0.00066 -3.13012 D42 0.01219 -0.00003 0.00000 -0.00060 -0.00060 0.01159 D43 0.00377 0.00001 0.00000 0.00029 0.00029 0.00406 D44 -3.13252 0.00005 0.00000 -0.00080 -0.00080 -3.13332 D45 3.14077 -0.00000 0.00000 0.00022 0.00022 3.14100 D46 0.00448 0.00004 0.00000 -0.00086 -0.00086 0.00362 D47 -0.01115 -0.00004 0.00000 -0.00323 -0.00323 -0.01438 D48 3.13145 -0.00005 0.00000 -0.00262 -0.00262 3.12883 D49 -3.13981 -0.00002 0.00000 -0.00244 -0.00244 3.14094 D50 0.00279 -0.00003 0.00000 -0.00183 -0.00183 0.00096 D51 1.65110 0.00003 0.00000 -0.00049 -0.00049 1.65061 D52 -1.48948 0.00003 0.00000 0.00012 0.00012 -1.48936 D53 -1.68521 -0.00010 0.00000 -0.00502 -0.00502 -1.69024 D54 1.45739 -0.00010 0.00000 -0.00441 -0.00441 1.45297 D55 2.91453 -0.00012 0.00000 -0.05946 -0.05946 2.85507 D56 0.77964 -0.00005 0.00000 -0.05917 -0.05917 0.72047 D57 -1.27411 -0.00009 0.00000 -0.06010 -0.06011 -1.33421 D58 1.00750 0.00004 0.00000 -0.02359 -0.02359 0.98391 D59 3.14124 -0.00003 0.00000 -0.02405 -0.02405 3.11719 D60 -3.13442 -0.00002 0.00000 -0.00022 -0.00022 -3.13464 D61 0.00277 -0.00001 0.00000 0.00032 0.00032 0.00309 D62 0.00618 -0.00001 0.00000 -0.00082 -0.00082 0.00537 D63 -3.13981 -0.00000 0.00000 -0.00028 -0.00028 -3.14009 D64 3.13248 0.00002 0.00000 0.00039 0.00039 3.13287 D65 -0.00921 -0.00000 0.00000 -0.00036 -0.00036 -0.00956 D66 -0.00816 0.00002 0.00000 0.00097 0.00097 -0.00719 D67 3.13334 -0.00001 0.00000 0.00022 0.00022 3.13356 D68 -0.00081 0.00000 0.00000 0.00020 0.00020 -0.00061 D69 3.14125 0.00001 0.00000 0.00005 0.00005 3.14130 D70 -3.13808 -0.00001 0.00000 -0.00033 -0.00033 -3.13841 D71 0.00397 -0.00000 0.00000 -0.00048 -0.00048 0.00349 D72 -0.00283 0.00000 0.00000 0.00030 0.00030 -0.00254 D73 -3.14150 0.00001 0.00000 0.00069 0.00069 -3.14081 D74 3.13829 0.00000 0.00000 0.00045 0.00045 3.13874 D75 -0.00038 0.00000 0.00000 0.00084 0.00084 0.00046 D76 0.00090 -0.00000 0.00000 -0.00015 -0.00015 0.00075 D77 -3.13791 0.00000 0.00000 -0.00014 -0.00014 -3.13805 D78 3.13981 -0.00001 0.00000 -0.00051 -0.00051 3.13930 D79 0.00100 0.00000 0.00000 -0.00050 -0.00050 0.00050 D80 -0.01502 0.00005 0.00000 -0.00302 -0.00302 -0.01803 D81 3.12941 0.00005 0.00000 -0.00263 -0.00263 3.12678 D82 0.00475 -0.00001 0.00000 -0.00050 -0.00050 0.00425 D83 -3.13675 0.00002 0.00000 0.00024 0.00024 -3.13651 D84 -3.13968 -0.00001 0.00000 -0.00051 -0.00051 -3.14019 D85 0.00200 0.00001 0.00000 0.00024 0.00024 0.00223 D86 -3.12110 -0.00009 0.00000 -0.00133 -0.00133 -3.12243 D87 -1.04731 -0.00009 0.00000 -0.00135 -0.00135 -1.04866 D88 1.08875 -0.00010 0.00000 -0.00142 -0.00142 1.08733 D89 -2.10039 0.00000 0.00000 0.02076 0.02075 -2.07965 Item Value Threshold Converged? Maximum Force 0.001549 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.065225 0.001800 NO RMS Displacement 0.013991 0.001200 NO Predicted change in Energy=-1.535185D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056230 0.020202 -0.026818 2 6 0 0.076683 -0.000805 1.481222 3 6 0 1.195035 0.460322 2.184081 4 6 0 1.220215 0.467725 3.570525 5 6 0 0.106447 0.002710 4.261410 6 6 0 -1.023893 -0.461551 3.592030 7 6 0 -1.032063 -0.457918 2.207485 8 1 0 -1.898233 -0.805150 1.656375 9 1 0 -1.876757 -0.812594 4.154655 10 7 0 0.123264 0.001813 5.717139 11 8 0 1.125391 0.426954 6.292810 12 8 0 -0.865581 -0.424299 6.314455 13 1 0 2.085063 0.821788 4.112146 14 1 0 2.060677 0.816520 1.638928 15 6 0 -0.292426 -1.305636 -0.659804 16 6 0 -0.246380 -1.509325 -2.115923 17 6 0 0.103146 -0.496454 -3.007634 18 6 0 0.132328 -0.709785 -4.385633 19 6 0 -0.193727 -1.964468 -4.897920 20 6 0 -0.543483 -2.994601 -4.017513 21 6 0 -0.565048 -2.765680 -2.653665 22 1 0 -0.833606 -3.575972 -1.985429 23 1 0 -0.792565 -3.968307 -4.422310 24 8 0 -0.197404 -2.284347 -6.226618 25 6 0 0.134202 -1.263640 -7.166939 26 1 0 0.050494 -1.724553 -8.148293 27 1 0 -0.560680 -0.422726 -7.098929 28 1 0 1.156535 -0.906488 -7.018503 29 1 0 0.409107 0.105238 -5.039474 30 1 0 0.358150 0.488763 -2.638066 31 1 0 -0.571092 -2.135111 -0.045039 32 1 0 -0.685616 0.754608 -0.352539 33 1 0 1.029926 0.341822 -0.393115 34 8 0 -2.316113 -0.881617 -0.612746 35 1 0 -2.668405 -1.533088 -1.231236 36 8 0 1.619271 -2.092366 -0.420959 37 1 0 1.761677 -2.007690 0.531147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508325 0.000000 3 C 2.525600 1.399056 0.000000 4 C 3.807363 2.427421 1.386693 0.000000 5 C 4.288558 2.780349 2.389504 1.390699 0.000000 6 C 3.807205 2.424678 2.784926 2.429000 1.393297 7 C 2.530828 1.402044 2.409082 2.790600 2.393113 8 H 2.708186 2.139612 3.383518 3.874132 3.384905 9 H 4.681314 3.409130 3.865149 3.401715 2.146908 10 N 5.744378 4.236174 3.720407 2.455266 1.455827 11 O 6.422325 4.943091 4.109456 2.724242 2.311887 12 O 6.423322 4.942403 4.699860 3.560254 2.311313 13 H 4.678646 3.410574 2.154123 1.080127 2.146647 14 H 2.725186 2.151540 1.083238 2.135205 3.370269 15 C 1.509992 2.534328 3.663171 4.829966 5.107760 16 C 2.606796 3.914008 4.944413 6.196396 6.563620 17 C 3.025623 4.516214 5.390875 6.741636 7.286163 18 C 4.420174 5.909800 6.757191 8.116063 8.676386 19 C 5.265836 6.680011 7.613343 8.923528 9.373005 20 C 5.037295 6.291543 7.308810 8.525061 8.828751 21 C 3.879104 5.015341 6.075258 7.237584 7.478847 22 H 4.190517 5.062422 6.147509 7.172050 7.260418 23 H 5.995749 7.165777 8.198031 9.360293 9.590839 24 O 6.619123 8.043661 8.956112 10.274607 10.738793 25 C 7.255044 8.740066 9.567601 10.930242 11.498329 26 H 8.306777 9.782615 10.622692 11.979358 12.529457 27 H 7.112771 8.614130 9.488760 10.853651 11.387860 28 H 7.138143 8.615780 9.303612 10.678016 11.365112 29 H 5.025781 6.530025 7.274854 8.655713 9.306372 30 H 2.670078 4.157816 4.894311 6.268189 6.921153 31 H 2.244825 2.702656 3.850253 4.801650 4.855392 32 H 1.093518 2.124718 3.171417 4.370918 4.741438 33 H 1.088897 2.130542 2.585197 3.970202 4.757354 34 O 2.604727 3.299395 4.685210 5.641463 5.514365 35 H 3.359609 4.152208 5.528493 6.494731 6.342526 36 O 2.657327 3.220637 3.671842 4.758703 5.348136 37 H 2.707807 2.787371 3.023964 3.957105 4.549325 6 7 8 9 10 6 C 0.000000 7 C 1.384574 0.000000 8 H 2.151578 1.083763 0.000000 9 H 1.080349 2.151923 2.498383 0.000000 10 N 2.459017 3.723413 4.607324 2.665464 0.000000 11 O 3.564138 4.703987 5.670707 3.888584 1.231423 12 O 2.727279 4.110481 4.786348 2.416193 1.231329 13 H 3.403394 3.870640 4.954229 4.285911 2.664023 14 H 3.868158 3.393006 4.278210 4.948361 4.587932 15 C 4.396091 3.080102 2.862479 5.092367 6.522854 16 C 5.855176 4.518253 4.177884 6.516418 7.986053 17 C 6.695296 5.337382 5.084662 7.437629 8.739012 18 C 8.064836 6.699884 6.374805 8.774024 10.127806 19 C 8.661823 7.311585 6.870818 9.279467 10.800288 20 C 8.034444 6.739738 6.230735 8.562891 10.207179 21 C 6.672949 5.401356 4.919096 7.203356 8.843255 22 H 6.390922 5.228974 4.698258 6.813593 8.546678 23 H 8.751028 7.505623 6.941072 9.203169 10.927444 24 O 10.020554 8.669866 8.198928 10.618715 12.164813 25 C 10.850804 9.480991 9.065974 11.507645 12.946079 26 H 11.856840 10.488967 10.038643 12.486332 13.972682 27 H 10.701059 9.318410 8.865136 11.336983 12.841324 28 H 10.841386 9.492630 9.197575 11.577959 12.809732 29 H 8.767987 7.410299 7.140520 9.518382 10.760907 30 H 6.451917 5.129157 5.020727 7.268383 8.372678 31 H 4.029156 2.845932 2.534740 4.592519 6.184761 32 H 4.141630 2.853764 2.817627 4.918306 6.169439 33 H 4.554664 3.413869 3.753675 5.519393 6.186506 34 O 4.418872 3.127620 2.308546 4.788101 6.840939 35 H 5.207351 3.957071 3.075932 5.491233 7.643903 36 O 5.074441 4.075501 4.283115 5.898836 6.655815 37 H 4.418026 3.607891 4.013375 5.272216 5.798018 11 12 13 14 15 11 O 0.000000 12 O 2.165426 0.000000 13 H 2.414987 3.887055 0.000000 14 H 4.762892 5.653598 2.473343 0.000000 15 C 7.304171 7.053052 5.740200 3.914691 0.000000 16 C 8.737147 8.522439 7.046883 4.983069 1.471018 17 C 9.401911 9.372565 7.507131 5.210217 2.514668 18 C 10.784596 10.750312 8.852747 6.507186 3.797006 19 C 11.519176 11.337586 9.702443 7.452960 4.290155 20 C 10.990676 10.651750 9.357641 7.300796 3.766941 21 C 9.648312 9.273595 8.103654 6.176807 2.486269 22 H 9.401614 8.878184 8.064698 6.388022 2.684136 23 H 11.739280 11.306788 10.201112 8.232507 4.636422 24 O 12.877773 12.695856 11.033937 8.751064 5.652992 25 C 13.601670 13.544447 11.634974 9.251036 6.521241 26 H 14.640009 14.549946 12.686279 10.309587 7.508033 27 H 13.524181 13.416849 11.586068 9.206378 6.504907 28 H 13.377971 13.494044 11.302232 8.873407 6.533901 29 H 11.359456 11.437524 9.331367 6.916261 4.654484 30 H 8.963985 9.081786 6.975564 4.615052 2.748933 31 H 7.043477 6.592174 5.751573 4.298148 1.069402 32 H 6.895489 6.772815 5.254958 3.392919 2.119814 33 H 6.687149 7.012232 4.651995 2.327442 2.129286 34 O 7.825792 7.092200 6.678065 5.206726 2.068167 35 H 8.651355 7.836903 7.529451 6.010218 2.454291 36 O 7.187878 7.370396 5.409094 3.591600 2.081004 37 H 6.287219 6.546470 4.575377 3.048400 2.476001 16 17 18 19 20 16 C 0.000000 17 C 1.393995 0.000000 18 C 2.436035 1.394720 0.000000 19 C 2.819474 2.411718 1.393908 0.000000 20 C 2.431123 2.771051 2.410937 1.399507 0.000000 21 C 1.403262 2.391895 2.777184 2.411742 1.383095 22 H 2.152416 3.377253 3.861222 3.389542 2.133431 23 H 3.415308 3.854526 3.387438 2.144803 1.083515 24 O 4.183404 3.694421 2.444830 1.366665 2.346141 25 C 5.071288 4.229582 2.835917 2.397321 3.657098 26 H 6.043504 5.285582 3.897956 3.268352 4.362244 27 H 5.109778 4.145455 2.815073 2.712206 4.013721 28 H 5.134868 4.167113 2.831907 2.727527 4.031900 29 H 3.403473 2.141033 1.080915 2.160355 3.400123 30 H 2.151847 1.082710 2.131080 3.380806 3.853523 31 H 2.187604 3.452066 4.622458 4.870522 4.064485 32 H 2.903075 3.039215 4.367989 5.319381 5.244884 33 H 2.832626 2.897816 4.225134 5.206685 5.171422 34 O 2.633886 3.425879 4.501007 4.903040 4.381708 35 H 2.578651 3.451332 4.297924 4.444625 3.796664 36 O 2.587179 3.396536 4.454343 4.831822 4.292637 37 H 3.359708 4.190170 5.339856 5.770636 5.194041 21 22 23 24 25 21 C 0.000000 22 H 1.084083 0.000000 23 H 2.150856 2.468603 0.000000 24 O 3.623925 4.478921 2.538792 0.000000 25 C 4.807777 5.756004 3.963219 1.426888 0.000000 26 H 5.626168 6.495404 4.430364 2.016843 1.087429 27 H 5.024920 6.013761 4.448505 2.087709 1.092988 28 H 5.047004 6.034786 4.462504 2.087756 1.093048 29 H 3.857879 4.941947 4.291698 2.736290 2.544702 30 H 3.382888 4.285824 4.936916 4.569079 4.861251 31 H 2.683763 2.431072 4.750807 6.194662 7.209603 32 H 4.207391 4.630567 6.235415 6.631621 7.154123 33 H 4.160601 4.621399 6.175200 6.514051 7.018869 34 O 3.283485 3.367735 5.134358 6.162153 7.007670 35 H 2.822534 2.847573 4.430804 5.623529 6.569610 36 O 3.195243 3.265771 5.034572 6.086283 6.957044 37 H 4.016370 3.940578 5.908038 7.041443 7.903342 26 27 28 29 30 26 H 0.000000 27 H 1.780296 0.000000 28 H 1.780163 1.785867 0.000000 29 H 3.625120 2.336790 2.344951 0.000000 30 H 5.946093 4.644821 4.666088 2.432375 0.000000 31 H 8.137423 7.258770 7.288581 5.560966 3.804207 32 H 8.213518 6.849489 7.112513 4.856692 2.526609 33 H 8.085294 6.934155 6.743150 4.693617 2.347909 34 O 7.943289 6.735183 7.286537 5.291184 3.623747 35 H 7.434699 6.332869 6.965289 5.163126 3.902190 36 O 7.893544 7.220469 6.719228 5.255915 3.628804 37 H 8.851044 8.131636 7.653500 6.109478 4.271542 31 32 33 34 35 31 H 0.000000 32 H 2.908289 0.000000 33 H 2.969784 1.764971 0.000000 34 O 2.222304 2.324534 3.569457 0.000000 35 H 2.483590 3.152319 4.230294 0.964911 0.000000 36 O 2.222799 3.663665 2.504671 4.121886 4.399262 37 H 2.406249 3.794790 2.628674 4.382340 4.791332 36 37 36 O 0.000000 37 H 0.966414 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.221206 -0.496853 -0.729132 2 6 0 1.701872 -0.348789 -0.482657 3 6 0 2.506875 -1.476267 -0.287406 4 6 0 3.873046 -1.357489 -0.081530 5 6 0 4.438813 -0.087137 -0.069094 6 6 0 3.665853 1.055914 -0.262085 7 6 0 2.303986 0.917316 -0.469815 8 1 0 1.675621 1.785530 -0.630765 9 1 0 4.133018 2.029984 -0.252138 10 7 0 5.871451 0.049958 0.150417 11 8 0 6.541627 -0.971195 0.306987 12 8 0 6.355605 1.181926 0.170824 13 1 0 4.493241 -2.228488 0.071424 14 1 0 2.058177 -2.462186 -0.293651 15 6 0 -0.645384 0.326821 0.193180 16 6 0 -2.112670 0.222677 0.182286 17 6 0 -2.801406 -0.624266 -0.684637 18 6 0 -4.194013 -0.700989 -0.683232 19 6 0 -4.928651 0.084044 0.203905 20 6 0 -4.254088 0.937539 1.084319 21 6 0 -2.872436 0.999181 1.070509 22 1 0 -2.365536 1.662140 1.762444 23 1 0 -4.831212 1.542479 1.773507 24 8 0 -6.292481 0.088281 0.291797 25 6 0 -7.028178 -0.751126 -0.597109 26 1 0 -8.077418 -0.577660 -0.370155 27 1 0 -6.832971 -0.489452 -1.640203 28 1 0 -6.789772 -1.805234 -0.433482 29 1 0 -4.685680 -1.371859 -1.373576 30 1 0 -2.256744 -1.243190 -1.386446 31 1 0 -0.194767 1.001604 0.889766 32 1 0 0.008887 -0.187807 -1.756358 33 1 0 -0.054504 -1.545647 -0.630580 34 8 0 -0.582493 1.955896 -1.079405 35 1 0 -1.316025 2.490349 -0.751769 36 8 0 -0.494143 -1.014225 1.777258 37 1 0 0.461671 -1.079195 1.904359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1790537 0.0974570 0.0952034 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.5613195879 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.09D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.41D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.005144 0.000051 0.000007 Ang= -0.59 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23369043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1586. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2475 580. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1586. Iteration 1 A^-1*A deviation from orthogonality is 4.09D-14 for 2734 2728. Error on total polarization charges = 0.02544 SCF Done: E(RB3LYP) = -1012.37349420 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008980 0.000027937 -0.000030768 2 6 0.000014095 0.000011704 0.000002579 3 6 0.000016118 -0.000021080 0.000014382 4 6 0.000013221 0.000001081 -0.000034477 5 6 -0.000024390 0.000011083 -0.001508129 6 6 -0.000007939 -0.000019814 -0.000028661 7 6 -0.000019452 0.000031998 0.000017250 8 1 -0.000010475 0.000007172 -0.000026159 9 1 0.000008944 -0.000026130 -0.000006060 10 7 0.000011867 0.000031565 0.001467864 11 8 -0.000022710 -0.000036815 0.000058829 12 8 0.000010660 0.000035168 0.000058305 13 1 -0.000002058 -0.000003429 -0.000005693 14 1 0.000000360 -0.000002816 -0.000007879 15 6 0.000076141 -0.000050510 0.000034779 16 6 -0.000071522 -0.000024670 0.000006062 17 6 0.000006927 0.000029737 -0.000037840 18 6 -0.000032964 0.000011288 0.000016680 19 6 0.000157996 -0.000061976 0.000044059 20 6 0.000031208 0.000006938 -0.000006586 21 6 0.000036911 -0.000017482 0.000020379 22 1 0.000014683 -0.000005114 0.000004827 23 1 0.000013159 -0.000005400 0.000002277 24 8 -0.000237204 0.000073672 -0.000053834 25 6 0.000100789 -0.000032108 -0.000001606 26 1 0.000035004 -0.000004726 -0.000004999 27 1 -0.000021704 -0.000024154 -0.000033969 28 1 -0.000009592 0.000028484 0.000031086 29 1 -0.000002386 0.000001992 0.000001839 30 1 -0.000011437 0.000004499 0.000003356 31 1 0.000018707 0.000021111 -0.000033536 32 1 -0.000061759 -0.000043508 0.000023117 33 1 -0.000009806 0.000044879 -0.000010631 34 8 0.000037750 -0.000013904 -0.000005020 35 1 0.000005961 0.000001912 -0.000005796 36 8 -0.000059446 0.000078261 0.000023970 37 1 0.000003323 -0.000066846 0.000010004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508129 RMS 0.000203836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001585267 RMS 0.000116362 Search for a saddle point. Step number 47 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 32 33 36 38 39 41 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03693 0.00106 0.00129 0.00166 0.00494 Eigenvalues --- 0.00558 0.00717 0.01297 0.01392 0.01487 Eigenvalues --- 0.01593 0.01715 0.01807 0.01897 0.02093 Eigenvalues --- 0.02175 0.02207 0.02276 0.02404 0.02429 Eigenvalues --- 0.02584 0.02602 0.02683 0.02716 0.02855 Eigenvalues --- 0.03139 0.03149 0.03257 0.03683 0.03857 Eigenvalues --- 0.03998 0.04513 0.04861 0.06098 0.07338 Eigenvalues --- 0.07825 0.08419 0.08779 0.08824 0.09031 Eigenvalues --- 0.10163 0.10776 0.10834 0.11085 0.11564 Eigenvalues --- 0.11811 0.11843 0.12111 0.12342 0.12712 Eigenvalues --- 0.13648 0.14737 0.15911 0.17693 0.18215 Eigenvalues --- 0.18573 0.18790 0.19034 0.19173 0.19567 Eigenvalues --- 0.19662 0.20182 0.22207 0.23592 0.23981 Eigenvalues --- 0.25006 0.27125 0.27458 0.29441 0.29723 Eigenvalues --- 0.31380 0.32512 0.32664 0.33096 0.33192 Eigenvalues --- 0.33217 0.33492 0.34002 0.34523 0.34687 Eigenvalues --- 0.34712 0.34921 0.34964 0.35306 0.35314 Eigenvalues --- 0.35634 0.38243 0.38727 0.38935 0.39266 Eigenvalues --- 0.41288 0.42453 0.42998 0.43406 0.44035 Eigenvalues --- 0.45110 0.48005 0.48778 0.49470 0.49517 Eigenvalues --- 0.49627 0.61631 0.91617 1.04431 2.03493 Eigenvectors required to have negative eigenvalues: R20 R21 D12 D8 D16 1 -0.58044 0.50550 -0.20873 -0.20663 -0.20396 D47 D50 D48 D49 D15 1 -0.18783 0.18755 -0.16147 0.16120 0.15190 RFO step: Lambda0=1.837228591D-08 Lambda=-4.99005350D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00771780 RMS(Int)= 0.00001862 Iteration 2 RMS(Cart)= 0.00004422 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85032 0.00000 0.00000 -0.00001 -0.00001 2.85031 R2 2.85347 0.00001 0.00000 0.00033 0.00033 2.85380 R3 2.06645 0.00000 0.00000 -0.00010 -0.00010 2.06635 R4 2.05772 0.00001 0.00000 -0.00012 -0.00012 2.05760 R5 2.64383 0.00000 0.00000 -0.00010 -0.00010 2.64373 R6 2.64948 -0.00001 0.00000 0.00000 0.00000 2.64948 R7 2.62047 -0.00000 0.00000 0.00008 0.00008 2.62055 R8 2.04702 0.00001 0.00000 -0.00004 -0.00004 2.04699 R9 2.62804 0.00004 0.00000 -0.00009 -0.00009 2.62795 R10 2.04115 -0.00000 0.00000 0.00002 0.00002 2.04117 R11 2.63295 0.00004 0.00000 -0.00003 -0.00003 2.63291 R12 2.75111 0.00159 0.00000 0.00021 0.00021 2.75133 R13 2.61647 0.00001 0.00000 0.00003 0.00003 2.61649 R14 2.04156 -0.00000 0.00000 0.00000 0.00000 2.04157 R15 2.04802 0.00002 0.00000 -0.00002 -0.00002 2.04799 R16 2.32705 -0.00000 0.00000 -0.00120 -0.00120 2.32585 R17 2.32688 0.00001 0.00000 -0.00019 -0.00019 2.32669 R18 2.77982 0.00001 0.00000 0.00012 0.00012 2.77994 R19 2.02088 -0.00002 0.00000 0.00021 0.00021 2.02109 R20 3.90827 -0.00004 0.00000 -0.00244 -0.00244 3.90583 R21 3.93253 -0.00002 0.00000 0.00104 0.00104 3.93357 R22 2.63427 0.00003 0.00000 -0.00002 -0.00002 2.63424 R23 2.65178 -0.00000 0.00000 0.00000 0.00000 2.65178 R24 2.63564 -0.00001 0.00000 0.00003 0.00003 2.63567 R25 2.04602 0.00000 0.00000 -0.00000 -0.00000 2.04602 R26 2.63411 0.00001 0.00000 -0.00004 -0.00004 2.63406 R27 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04264 R28 2.64468 0.00000 0.00000 -0.00000 -0.00000 2.64468 R29 2.58262 0.00005 0.00000 0.00004 0.00004 2.58266 R30 2.61367 0.00002 0.00000 0.00002 0.00002 2.61369 R31 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R32 2.04862 0.00000 0.00000 0.00003 0.00003 2.04865 R33 2.69643 0.00001 0.00000 -0.00002 -0.00002 2.69641 R34 2.05494 0.00000 0.00000 -0.00000 -0.00000 2.05494 R35 2.06545 -0.00001 0.00000 0.00000 0.00000 2.06545 R36 2.06556 0.00000 0.00000 0.00000 0.00000 2.06557 R37 4.20048 -0.00004 0.00000 0.00317 0.00317 4.20365 R38 1.82342 -0.00000 0.00000 -0.00002 -0.00002 1.82340 R39 1.82626 0.00000 0.00000 0.00004 0.00004 1.82629 A1 1.99327 0.00003 0.00000 -0.00077 -0.00077 1.99250 A2 1.89269 -0.00001 0.00000 -0.00043 -0.00043 1.89226 A3 1.90532 -0.00001 0.00000 0.00049 0.00049 1.90580 A4 1.88408 0.00000 0.00000 -0.00028 -0.00028 1.88380 A5 1.90159 -0.00002 0.00000 0.00011 0.00011 1.90171 A6 1.88395 0.00001 0.00000 0.00097 0.00097 1.88492 A7 2.10428 0.00001 0.00000 0.00069 0.00069 2.10497 A8 2.10799 -0.00001 0.00000 -0.00073 -0.00073 2.10725 A9 2.07073 0.00001 0.00000 0.00005 0.00005 2.07077 A10 2.11597 0.00000 0.00000 -0.00007 -0.00007 2.11590 A11 2.08787 -0.00001 0.00000 -0.00008 -0.00008 2.08779 A12 2.07934 0.00000 0.00000 0.00015 0.00015 2.07949 A13 2.07188 0.00001 0.00000 0.00001 0.00001 2.07188 A14 2.11489 -0.00001 0.00000 0.00001 0.00001 2.11490 A15 2.09641 -0.00000 0.00000 -0.00002 -0.00002 2.09639 A16 2.12054 -0.00003 0.00000 0.00010 0.00010 2.12064 A17 2.08026 0.00002 0.00000 -0.00002 -0.00002 2.08024 A18 2.08238 0.00001 0.00000 -0.00008 -0.00008 2.08231 A19 2.07639 0.00001 0.00000 -0.00012 -0.00012 2.07627 A20 2.09268 -0.00000 0.00000 0.00006 0.00006 2.09274 A21 2.11410 -0.00001 0.00000 0.00006 0.00006 2.11416 A22 2.11085 0.00000 0.00000 0.00004 0.00004 2.11089 A23 2.06358 -0.00002 0.00000 0.00020 0.00020 2.06378 A24 2.10875 0.00002 0.00000 -0.00024 -0.00024 2.10851 A25 2.06763 0.00006 0.00000 -0.00007 -0.00007 2.06756 A26 2.06690 0.00005 0.00000 -0.00007 -0.00007 2.06683 A27 2.14866 -0.00010 0.00000 0.00014 0.00014 2.14880 A28 2.12858 -0.00001 0.00000 0.00018 0.00018 2.12876 A29 2.09466 0.00003 0.00000 0.00001 0.00001 2.09468 A30 1.60718 0.00000 0.00000 0.00020 0.00020 1.60738 A31 1.64258 -0.00000 0.00000 -0.00107 -0.00107 1.64151 A32 2.05986 -0.00002 0.00000 -0.00021 -0.00021 2.05966 A33 1.65243 -0.00001 0.00000 0.00053 0.00053 1.65295 A34 1.60331 0.00002 0.00000 -0.00096 -0.00096 1.60235 A35 1.46155 0.00000 0.00000 0.00015 0.00015 1.46169 A36 2.14176 0.00000 0.00000 -0.00009 -0.00009 2.14167 A37 2.09000 -0.00000 0.00000 0.00012 0.00012 2.09012 A38 2.05143 -0.00000 0.00000 -0.00003 -0.00003 2.05139 A39 2.12483 -0.00000 0.00000 0.00003 0.00003 2.12486 A40 2.09657 -0.00000 0.00000 -0.00002 -0.00002 2.09654 A41 2.06179 0.00000 0.00000 -0.00001 -0.00001 2.06178 A42 2.08966 0.00001 0.00000 -0.00000 -0.00000 2.08966 A43 2.08022 -0.00001 0.00000 0.00000 0.00000 2.08022 A44 2.11331 -0.00000 0.00000 0.00000 0.00000 2.11331 A45 2.08267 -0.00001 0.00000 -0.00001 -0.00001 2.08266 A46 2.17562 -0.00000 0.00000 -0.00002 -0.00002 2.17560 A47 2.02489 0.00001 0.00000 0.00003 0.00003 2.02492 A48 2.09716 0.00001 0.00000 0.00001 0.00001 2.09717 A49 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A50 2.11012 -0.00001 0.00000 -0.00001 -0.00001 2.11011 A51 2.12060 -0.00001 0.00000 0.00001 0.00001 2.12061 A52 2.08201 0.00000 0.00000 0.00003 0.00003 2.08204 A53 2.08057 0.00001 0.00000 -0.00004 -0.00004 2.08053 A54 2.06308 0.00003 0.00000 -0.00006 -0.00006 2.06302 A55 1.84796 0.00001 0.00000 0.00001 0.00001 1.84797 A56 1.94078 0.00000 0.00000 0.00006 0.00006 1.94084 A57 1.94079 -0.00001 0.00000 -0.00005 -0.00005 1.94074 A58 1.91062 -0.00001 0.00000 -0.00005 -0.00005 1.91056 A59 1.91033 0.00000 0.00000 0.00005 0.00005 1.91038 A60 1.91218 0.00000 0.00000 -0.00002 -0.00002 1.91216 A61 1.77649 -0.00000 0.00000 0.00114 0.00114 1.77763 A62 1.78781 0.00003 0.00000 -0.00068 -0.00069 1.78712 A63 1.55107 0.00001 0.00000 -0.00482 -0.00482 1.54625 A64 3.24976 0.00000 0.00000 -0.00087 -0.00087 3.24889 A65 2.93906 -0.00001 0.00000 0.00101 0.00101 2.94007 D1 2.22205 -0.00006 0.00000 -0.01366 -0.01366 2.20840 D2 -0.94099 -0.00006 0.00000 -0.01354 -0.01354 -0.95452 D3 -1.95967 -0.00005 0.00000 -0.01482 -0.01482 -1.97449 D4 1.16048 -0.00005 0.00000 -0.01470 -0.01470 1.14578 D5 0.08881 -0.00005 0.00000 -0.01363 -0.01363 0.07517 D6 -3.07424 -0.00005 0.00000 -0.01351 -0.01351 -3.08775 D7 -3.04607 0.00000 0.00000 0.00544 0.00544 -3.04063 D8 0.08153 0.00001 0.00000 0.00438 0.00438 0.08591 D9 1.54716 0.00001 0.00000 0.00467 0.00467 1.55183 D10 -1.39190 0.00002 0.00000 0.00365 0.00365 -1.38825 D11 1.13086 0.00000 0.00000 0.00668 0.00668 1.13754 D12 -2.02472 0.00001 0.00000 0.00562 0.00562 -2.01910 D13 -0.55910 0.00001 0.00000 0.00591 0.00591 -0.55319 D14 2.78503 0.00002 0.00000 0.00489 0.00489 2.78992 D15 -0.91078 -0.00000 0.00000 0.00562 0.00562 -0.90516 D16 2.21682 0.00000 0.00000 0.00456 0.00456 2.22138 D17 -2.60074 0.00001 0.00000 0.00485 0.00485 -2.59589 D18 0.74339 0.00001 0.00000 0.00383 0.00383 0.74722 D19 3.12296 -0.00000 0.00000 -0.00081 -0.00081 3.12215 D20 -0.02167 -0.00001 0.00000 -0.00058 -0.00058 -0.02225 D21 0.00236 -0.00000 0.00000 -0.00091 -0.00091 0.00145 D22 3.14091 -0.00001 0.00000 -0.00069 -0.00069 3.14023 D23 -3.12604 0.00001 0.00000 0.00018 0.00018 -3.12586 D24 0.01144 -0.00000 0.00000 0.00077 0.00077 0.01222 D25 -0.00549 0.00001 0.00000 0.00030 0.00030 -0.00518 D26 3.13199 -0.00000 0.00000 0.00090 0.00090 3.13289 D27 0.00209 -0.00001 0.00000 0.00076 0.00076 0.00284 D28 3.13905 -0.00000 0.00000 0.00045 0.00045 3.13950 D29 -3.13648 -0.00000 0.00000 0.00053 0.00053 -3.13595 D30 0.00048 0.00001 0.00000 0.00022 0.00022 0.00071 D31 -0.00360 0.00002 0.00000 0.00001 0.00001 -0.00359 D32 3.13820 0.00002 0.00000 0.00003 0.00003 3.13824 D33 -3.14061 0.00001 0.00000 0.00032 0.00032 -3.14030 D34 0.00119 0.00001 0.00000 0.00034 0.00034 0.00153 D35 0.00056 -0.00001 0.00000 -0.00060 -0.00060 -0.00004 D36 -3.13643 -0.00001 0.00000 -0.00008 -0.00008 -3.13651 D37 -3.14124 -0.00001 0.00000 -0.00062 -0.00062 3.14132 D38 0.00495 -0.00002 0.00000 -0.00010 -0.00010 0.00485 D39 0.01127 -0.00003 0.00000 0.01072 0.01072 0.02199 D40 -3.13021 -0.00003 0.00000 0.01073 0.01073 -3.11948 D41 -3.13012 -0.00003 0.00000 0.01074 0.01074 -3.11938 D42 0.01159 -0.00003 0.00000 0.01075 0.01075 0.02234 D43 0.00406 -0.00000 0.00000 0.00043 0.00043 0.00449 D44 -3.13332 0.00001 0.00000 -0.00018 -0.00018 -3.13349 D45 3.14100 -0.00000 0.00000 -0.00010 -0.00010 3.14090 D46 0.00362 0.00001 0.00000 -0.00070 -0.00070 0.00291 D47 -0.01438 -0.00001 0.00000 0.00211 0.00211 -0.01227 D48 3.12883 -0.00002 0.00000 0.00253 0.00253 3.13136 D49 3.14094 -0.00002 0.00000 0.00315 0.00315 -3.13910 D50 0.00096 -0.00002 0.00000 0.00357 0.00357 0.00453 D51 1.65061 -0.00001 0.00000 0.00271 0.00271 1.65332 D52 -1.48936 -0.00002 0.00000 0.00313 0.00313 -1.48623 D53 -1.69024 -0.00002 0.00000 0.00396 0.00396 -1.68628 D54 1.45297 -0.00002 0.00000 0.00438 0.00438 1.45735 D55 2.85507 -0.00002 0.00000 -0.00053 -0.00053 2.85454 D56 0.72047 -0.00001 0.00000 -0.00079 -0.00079 0.71969 D57 -1.33421 0.00001 0.00000 -0.00054 -0.00054 -1.33475 D58 0.98391 0.00005 0.00000 0.01053 0.01053 0.99444 D59 3.11719 0.00004 0.00000 0.01052 0.01052 3.12771 D60 -3.13464 -0.00000 0.00000 0.00010 0.00010 -3.13454 D61 0.00309 -0.00001 0.00000 0.00007 0.00007 0.00316 D62 0.00537 0.00001 0.00000 -0.00031 -0.00031 0.00505 D63 -3.14009 -0.00000 0.00000 -0.00034 -0.00034 -3.14043 D64 3.13287 0.00000 0.00000 -0.00005 -0.00005 3.13282 D65 -0.00956 0.00000 0.00000 0.00001 0.00001 -0.00955 D66 -0.00719 -0.00001 0.00000 0.00035 0.00035 -0.00684 D67 3.13356 -0.00001 0.00000 0.00041 0.00041 3.13398 D68 -0.00061 -0.00000 0.00000 0.00005 0.00005 -0.00056 D69 3.14130 -0.00001 0.00000 0.00005 0.00005 3.14135 D70 -3.13841 0.00000 0.00000 0.00007 0.00007 -3.13833 D71 0.00349 0.00000 0.00000 0.00008 0.00008 0.00358 D72 -0.00254 -0.00000 0.00000 0.00019 0.00019 -0.00235 D73 -3.14081 -0.00001 0.00000 0.00004 0.00004 -3.14078 D74 3.13874 0.00000 0.00000 0.00018 0.00018 3.13892 D75 0.00046 -0.00001 0.00000 0.00003 0.00003 0.00049 D76 0.00075 0.00000 0.00000 -0.00015 -0.00015 0.00060 D77 -3.13805 0.00000 0.00000 -0.00022 -0.00022 -3.13827 D78 3.13930 0.00001 0.00000 -0.00001 -0.00001 3.13929 D79 0.00050 0.00001 0.00000 -0.00008 -0.00008 0.00043 D80 -0.01803 0.00008 0.00000 0.00197 0.00197 -0.01607 D81 3.12678 0.00007 0.00000 0.00182 0.00182 3.12859 D82 0.00425 0.00000 0.00000 -0.00013 -0.00013 0.00412 D83 -3.13651 0.00000 0.00000 -0.00018 -0.00018 -3.13670 D84 -3.14019 0.00000 0.00000 -0.00006 -0.00006 -3.14025 D85 0.00223 0.00000 0.00000 -0.00012 -0.00012 0.00212 D86 -3.12243 -0.00007 0.00000 -0.00003 -0.00003 -3.12246 D87 -1.04866 -0.00008 0.00000 -0.00006 -0.00006 -1.04872 D88 1.08733 -0.00008 0.00000 -0.00008 -0.00008 1.08725 D89 -2.07965 -0.00003 0.00000 -0.00890 -0.00890 -2.08855 Item Value Threshold Converged? Maximum Force 0.001585 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.031868 0.001800 NO RMS Displacement 0.007722 0.001200 NO Predicted change in Energy=-2.491036D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046089 0.024007 -0.027069 2 6 0 0.072038 0.000973 1.480850 3 6 0 1.195861 0.452854 2.180872 4 6 0 1.224959 0.458827 3.567287 5 6 0 0.109962 0.000944 4.260851 6 6 0 -1.025479 -0.454889 3.594357 7 6 0 -1.037730 -0.449277 2.209835 8 1 0 -1.907871 -0.790177 1.661057 9 1 0 -1.879135 -0.800573 4.159095 10 7 0 0.130851 -0.001336 5.716639 11 8 0 1.132481 0.426831 6.289570 12 8 0 -0.854655 -0.431785 6.316154 13 1 0 2.093860 0.806124 4.106821 14 1 0 2.062526 0.803026 1.633483 15 6 0 -0.296499 -1.303752 -0.659754 16 6 0 -0.248176 -1.508308 -2.115743 17 6 0 0.100471 -0.495255 -3.007570 18 6 0 0.131778 -0.709242 -4.385438 19 6 0 -0.191245 -1.964789 -4.897468 20 6 0 -0.540358 -2.995058 -4.016966 21 6 0 -0.564101 -2.765453 -2.653257 22 1 0 -0.832300 -3.575848 -1.984978 23 1 0 -0.787281 -3.969394 -4.421570 24 8 0 -0.192612 -2.285359 -6.226025 25 6 0 0.140663 -1.265096 -7.166225 26 1 0 0.058709 -1.726454 -8.147517 27 1 0 -0.554326 -0.424134 -7.099908 28 1 0 1.162720 -0.907871 -7.016066 29 1 0 0.407828 0.105968 -5.039356 30 1 0 0.353070 0.490657 -2.638207 31 1 0 -0.571485 -2.134393 -0.044710 32 1 0 -0.702480 0.753332 -0.348622 33 1 0 1.016186 0.352263 -0.396827 34 8 0 -2.320875 -0.889316 -0.613789 35 1 0 -2.670840 -1.541930 -1.232381 36 8 0 1.620279 -2.079462 -0.420798 37 1 0 1.757883 -2.002362 0.532676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508318 0.000000 3 C 2.526042 1.399002 0.000000 4 C 3.807650 2.427361 1.386733 0.000000 5 C 4.288457 2.780259 2.389500 1.390649 0.000000 6 C 3.806878 2.424719 2.785011 2.429008 1.393279 7 C 2.530296 1.402044 2.409068 2.790537 2.393024 8 H 2.707512 2.139727 3.383562 3.874062 3.384739 9 H 4.680853 3.409186 3.865236 3.401724 2.146926 10 N 5.744389 4.236198 3.720509 2.455308 1.455940 11 O 6.422027 4.942639 4.109269 2.724040 2.311412 12 O 6.423049 4.942287 4.699762 3.560092 2.311280 13 H 4.679115 3.410536 2.154177 1.080139 2.146599 14 H 2.725862 2.151425 1.083218 2.135319 3.370296 15 C 1.510165 2.533833 3.658136 4.825909 5.106838 16 C 2.607133 3.913560 4.938857 6.191654 6.562549 17 C 3.025885 4.515857 5.386903 6.738212 7.285345 18 C 4.420450 5.909426 6.752716 8.112045 8.675434 19 C 5.266159 6.679557 7.607363 8.918051 9.371747 20 C 5.037653 6.291042 7.301763 8.518601 8.827298 21 C 3.879469 5.014841 6.068259 7.231313 7.477446 22 H 4.190934 5.061960 6.139885 7.165094 7.258903 23 H 5.996115 7.165250 8.190322 9.353079 9.589216 24 O 6.619457 8.043213 8.949949 10.268838 10.737472 25 C 7.255225 8.739540 9.562062 10.925013 11.497037 26 H 8.306982 9.782108 10.616879 11.973815 12.528133 27 H 7.112410 8.614085 9.484995 10.850554 11.388099 28 H 7.138722 8.614707 9.297115 10.671416 11.362355 29 H 5.025993 6.529692 7.271384 8.652545 9.305569 30 H 2.670214 4.157572 4.892367 6.266528 6.920688 31 H 2.245083 2.702081 3.843251 4.795678 4.854059 32 H 1.093465 2.124356 3.176842 4.374483 4.740610 33 H 1.088836 2.130843 2.585911 3.971038 4.758007 34 O 2.604019 3.302447 4.688175 5.645514 5.519388 35 H 3.359559 4.155183 5.529994 6.497468 6.347355 36 O 2.656629 3.215825 3.655331 4.743840 5.341066 37 H 2.711037 2.784683 3.010067 3.943390 4.541824 6 7 8 9 10 6 C 0.000000 7 C 1.384588 0.000000 8 H 2.151438 1.083751 0.000000 9 H 1.080350 2.151973 2.498225 0.000000 10 N 2.459043 3.723427 4.607213 2.665477 0.000000 11 O 3.563481 4.703363 5.669919 3.887837 1.230788 12 O 2.727250 4.110436 4.786193 2.416292 1.231229 13 H 3.403388 3.870587 4.954169 4.285895 2.664003 14 H 3.868222 3.392938 4.278213 4.948427 4.588085 15 C 4.398799 3.084492 2.871662 5.096983 6.522063 16 C 5.858253 4.522783 4.187424 6.521849 7.985039 17 C 6.697375 5.340312 5.090824 7.441314 8.738233 18 C 8.067284 6.703205 6.381757 8.778449 10.126850 19 C 8.665266 7.316220 6.880463 9.285780 10.798990 20 C 8.038659 6.745474 6.242718 8.570651 10.205683 21 C 6.677144 5.407278 4.931606 7.210978 8.841859 22 H 6.395833 5.235847 4.712789 6.822584 8.545157 23 H 8.755773 7.511955 6.954242 9.212024 10.925737 24 O 10.024180 8.674627 8.208760 10.625426 12.163413 25 C 10.853868 9.484971 9.074302 11.513394 12.944705 26 H 11.860183 10.493240 10.047496 12.492606 13.971259 27 H 10.704682 9.322318 8.872461 11.342926 12.841811 28 H 10.843177 9.495764 9.205153 11.582255 12.806575 29 H 8.769831 7.412740 7.145703 9.521740 10.760096 30 H 6.452853 5.130430 5.023551 7.270030 8.372270 31 H 4.033565 2.853063 2.549996 4.600108 6.183555 32 H 4.136569 2.846816 2.806100 4.911074 6.168578 33 H 4.555155 3.414048 3.753687 5.519814 6.187352 34 O 4.424394 3.132562 2.314157 4.794103 6.846443 35 H 5.214045 3.963557 3.085325 5.499492 7.649299 36 O 5.075504 4.079552 4.294674 5.903972 6.648695 37 H 4.417654 3.611147 4.022486 5.274762 5.790062 11 12 13 14 15 11 O 0.000000 12 O 2.164864 0.000000 13 H 2.415058 3.886812 0.000000 14 H 4.762945 5.653504 2.473538 0.000000 15 C 7.302739 7.052316 5.734599 3.906718 0.000000 16 C 8.735002 8.521949 7.040031 4.973762 1.471082 17 C 9.399580 9.372733 7.502116 5.203323 2.514656 18 C 10.781830 10.750540 8.846726 6.499397 3.797050 19 C 11.516159 11.337352 9.694168 7.442688 4.290253 20 C 10.987829 10.650940 9.347941 7.288897 3.767075 21 C 9.645891 9.272581 8.094416 6.165172 2.486410 22 H 9.399465 8.876623 8.054446 6.375564 2.684348 23 H 11.736302 11.305659 10.190191 8.219553 4.636569 24 O 12.874469 12.695680 11.025104 8.740460 5.653116 25 C 13.597968 13.544727 11.626973 9.241513 6.521256 26 H 14.636226 14.550196 12.677721 10.299589 7.508092 27 H 13.522114 13.419425 11.580898 9.199237 6.505058 28 H 13.372445 13.492389 11.292627 8.862930 6.533663 29 H 11.356612 11.438123 9.326601 6.910188 4.654493 30 H 8.961962 9.082405 6.973182 4.611632 2.748840 31 H 7.041766 6.590876 5.743336 4.287514 1.069515 32 H 6.894873 6.771034 5.260539 3.402420 2.119720 33 H 6.687824 7.012767 4.652979 2.328127 2.129473 34 O 7.830343 7.098115 6.681957 5.208498 2.066874 35 H 8.655692 7.842916 7.531454 6.009721 2.454002 36 O 7.179728 7.363876 5.389826 3.567126 2.081553 37 H 6.279644 6.537636 4.557958 3.028990 2.475971 16 17 18 19 20 16 C 0.000000 17 C 1.393982 0.000000 18 C 2.436060 1.394737 0.000000 19 C 2.819505 2.411710 1.393886 0.000000 20 C 2.431140 2.771021 2.410912 1.399506 0.000000 21 C 1.403262 2.391860 2.777176 2.411756 1.383107 22 H 2.152445 3.377248 3.861228 3.389551 2.133429 23 H 3.415320 3.854496 3.387413 2.144802 1.083515 24 O 4.183457 3.694431 2.444818 1.366686 2.346176 25 C 5.071264 4.229502 2.835812 2.397288 3.657102 26 H 6.043514 5.285513 3.897858 3.268348 4.362303 27 H 5.109898 4.145002 2.814315 2.712229 4.014272 28 H 5.134620 4.167333 2.832402 2.727408 4.031306 29 H 3.403490 2.141050 1.080916 2.160338 3.400104 30 H 2.151819 1.082709 2.131090 3.380792 3.853492 31 H 2.187623 3.452078 4.622506 4.870587 4.064546 32 H 2.905877 3.045276 4.373899 5.323678 5.247233 33 H 2.831079 2.893579 4.221136 5.204074 5.170376 34 O 2.633458 3.427593 4.502585 4.903252 4.380184 35 H 2.578907 3.453547 4.299978 4.445230 3.795320 36 O 2.586538 3.392774 4.451012 4.830667 4.294076 37 H 3.358941 4.189479 5.338935 5.769487 5.192937 21 22 23 24 25 21 C 0.000000 22 H 1.084097 0.000000 23 H 2.150863 2.468579 0.000000 24 O 3.623971 4.478955 2.538831 0.000000 25 C 4.807769 5.756001 3.963261 1.426879 0.000000 26 H 5.626216 6.495463 4.430481 2.016846 1.087429 27 H 5.025393 6.014405 4.449340 2.087742 1.092989 28 H 5.046447 6.034074 4.461708 2.087717 1.093050 29 H 3.857872 4.941954 4.291680 2.736267 2.544556 30 H 3.382851 4.285822 4.936885 4.569078 4.861145 31 H 2.683805 2.431143 4.750863 6.194756 7.209634 32 H 4.208603 4.629936 6.237005 6.636074 7.159934 33 H 4.160401 4.622681 6.174768 6.511359 7.014780 34 O 3.281094 3.363550 5.132055 6.162438 7.009623 35 H 2.820327 2.843142 4.428465 5.624126 6.572039 36 O 3.197808 3.271234 5.037297 6.085197 6.953650 37 H 4.015481 3.939986 5.906914 7.040210 7.901395 26 27 28 29 30 26 H 0.000000 27 H 1.780263 0.000000 28 H 1.780197 1.785855 0.000000 29 H 3.624958 2.335085 2.346298 0.000000 30 H 5.945984 4.644026 4.666590 2.432386 0.000000 31 H 8.137509 7.259553 7.287774 5.561005 3.804198 32 H 8.218973 6.854797 7.119929 4.863626 2.534834 33 H 8.081524 6.928246 6.739713 4.688693 2.341508 34 O 7.944828 6.738459 7.288686 5.293587 3.626649 35 H 7.436639 6.336953 6.967728 5.165930 3.905354 36 O 7.890837 7.216614 6.714130 5.251402 3.623290 37 H 8.849242 8.129788 7.650859 6.108621 4.271199 31 32 33 34 35 31 H 0.000000 32 H 2.906626 0.000000 33 H 2.971220 1.765500 0.000000 34 O 2.221358 2.321165 3.567151 0.000000 35 H 2.483720 3.150190 4.228508 0.964902 0.000000 36 O 2.224476 3.664033 2.505751 4.121455 4.400149 37 H 2.403490 3.797883 2.637868 4.380585 4.789678 36 37 36 O 0.000000 37 H 0.966433 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.221273 -0.485395 -0.739775 2 6 0 1.701680 -0.342395 -0.488838 3 6 0 2.502554 -1.471884 -0.288679 4 6 0 3.868607 -1.356829 -0.079655 5 6 0 4.438146 -0.088209 -0.068142 6 6 0 3.669230 1.056870 -0.265084 7 6 0 2.307567 0.921915 -0.476612 8 1 0 1.682392 1.791862 -0.640514 9 1 0 4.139331 2.029533 -0.255683 10 7 0 5.870768 0.044957 0.154621 11 8 0 6.538879 -0.977987 0.303127 12 8 0 6.356345 1.175965 0.185606 13 1 0 4.485776 -2.229387 0.076695 14 1 0 2.050691 -2.456341 -0.293763 15 6 0 -0.644984 0.329496 0.190897 16 6 0 -2.112225 0.223647 0.181738 17 6 0 -2.801251 -0.618750 -0.689351 18 6 0 -4.193778 -0.697182 -0.686362 19 6 0 -4.928035 0.081494 0.206638 20 6 0 -4.253196 0.930571 1.091103 21 6 0 -2.871632 0.994014 1.075595 22 1 0 -2.364551 1.653624 1.770612 23 1 0 -4.830029 1.530731 1.784701 24 8 0 -6.291756 0.083485 0.296582 25 6 0 -7.027554 -0.753268 -0.594725 26 1 0 -8.076709 -0.582268 -0.365523 27 1 0 -6.834315 -0.487005 -1.637025 28 1 0 -6.787329 -1.807689 -0.435832 29 1 0 -4.685654 -1.364419 -1.380072 30 1 0 -2.256891 -1.232648 -1.395792 31 1 0 -0.194044 0.998416 0.893080 32 1 0 0.011659 -0.163110 -1.763425 33 1 0 -0.056678 -1.534641 -0.653820 34 8 0 -0.585342 1.968912 -1.066373 35 1 0 -1.319054 2.500237 -0.734111 36 8 0 -0.491012 -1.027932 1.761421 37 1 0 0.464714 -1.085689 1.892735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1785686 0.0974895 0.0952185 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.6585143903 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.48D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 -0.002796 -0.000027 0.000048 Ang= -0.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23419308. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 481. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2625 2243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-14 for 2735 2729. Error on total polarization charges = 0.02543 SCF Done: E(RB3LYP) = -1012.37349765 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045638 -0.000015453 0.000014898 2 6 0.000002979 -0.000001105 -0.000014367 3 6 0.000001914 0.000004740 0.000011506 4 6 0.000025461 0.000014732 -0.000039526 5 6 -0.000068454 -0.000013510 -0.001521029 6 6 -0.000006132 -0.000034314 -0.000053001 7 6 -0.000028826 0.000040600 0.000031758 8 1 0.000009629 -0.000042087 -0.000004694 9 1 0.000010428 -0.000023759 -0.000006679 10 7 -0.000349475 -0.000132546 0.001080956 11 8 0.000568185 0.000192486 0.000394579 12 8 -0.000182016 -0.000023662 0.000145693 13 1 -0.000002958 -0.000002270 -0.000009311 14 1 -0.000002796 0.000017537 -0.000000072 15 6 -0.000020419 -0.000055068 0.000018002 16 6 -0.000099806 0.000016837 -0.000010630 17 6 -0.000002049 0.000019096 -0.000027992 18 6 -0.000023376 0.000008373 0.000020113 19 6 0.000157953 -0.000057252 0.000039413 20 6 0.000021536 0.000006668 0.000002167 21 6 0.000054727 -0.000024608 0.000016744 22 1 0.000021250 -0.000009957 0.000001539 23 1 0.000015494 -0.000006654 0.000003662 24 8 -0.000230786 0.000070974 -0.000050557 25 6 0.000085347 -0.000028685 -0.000006054 26 1 0.000038787 -0.000006596 -0.000005316 27 1 -0.000022439 -0.000027709 -0.000038081 28 1 -0.000009039 0.000030667 0.000033564 29 1 0.000000104 0.000001222 0.000003986 30 1 -0.000006578 0.000001466 0.000001248 31 1 0.000079598 0.000075081 -0.000041473 32 1 -0.000002376 -0.000006158 -0.000049708 33 1 -0.000005734 0.000021367 0.000021958 34 8 0.000054284 0.000035753 -0.000004473 35 1 0.000006419 -0.000019238 -0.000004611 36 8 -0.000070713 0.000041541 0.000078179 37 1 0.000025518 -0.000068508 -0.000032392 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521029 RMS 0.000198664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001621858 RMS 0.000131035 Search for a saddle point. Step number 48 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 32 33 36 38 39 41 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03711 0.00113 0.00124 0.00262 0.00468 Eigenvalues --- 0.00574 0.00708 0.01297 0.01394 0.01486 Eigenvalues --- 0.01592 0.01715 0.01807 0.01898 0.02093 Eigenvalues --- 0.02178 0.02212 0.02279 0.02404 0.02428 Eigenvalues --- 0.02592 0.02601 0.02682 0.02716 0.02857 Eigenvalues --- 0.03137 0.03150 0.03252 0.03685 0.03846 Eigenvalues --- 0.04002 0.04516 0.04861 0.06103 0.07338 Eigenvalues --- 0.07829 0.08414 0.08781 0.08825 0.09031 Eigenvalues --- 0.10163 0.10776 0.10834 0.11084 0.11564 Eigenvalues --- 0.11811 0.11843 0.12116 0.12343 0.12712 Eigenvalues --- 0.13648 0.14737 0.15916 0.17693 0.18215 Eigenvalues --- 0.18574 0.18791 0.19034 0.19174 0.19567 Eigenvalues --- 0.19661 0.20182 0.22206 0.23593 0.23981 Eigenvalues --- 0.25021 0.27126 0.27458 0.29441 0.29723 Eigenvalues --- 0.31379 0.32512 0.32663 0.33082 0.33192 Eigenvalues --- 0.33215 0.33491 0.34002 0.34523 0.34690 Eigenvalues --- 0.34712 0.34921 0.34964 0.35306 0.35314 Eigenvalues --- 0.35634 0.38248 0.38728 0.38943 0.39266 Eigenvalues --- 0.41288 0.42454 0.43062 0.43407 0.44036 Eigenvalues --- 0.45110 0.48005 0.48780 0.49474 0.49525 Eigenvalues --- 0.49757 0.61709 0.91623 1.04428 2.03002 Eigenvectors required to have negative eigenvalues: R20 R21 D12 D8 D16 1 -0.58180 0.50586 -0.20665 -0.20449 -0.20213 D47 D50 D48 D49 D15 1 -0.18928 0.18633 -0.16288 0.15993 0.15396 RFO step: Lambda0=6.144045453D-08 Lambda=-3.53891185D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00266294 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85031 0.00002 0.00000 -0.00001 -0.00001 2.85030 R2 2.85380 -0.00002 0.00000 -0.00015 -0.00015 2.85365 R3 2.06635 0.00001 0.00000 0.00006 0.00006 2.06641 R4 2.05760 -0.00000 0.00000 0.00003 0.00003 2.05763 R5 2.64373 0.00001 0.00000 0.00004 0.00004 2.64377 R6 2.64948 0.00002 0.00000 0.00002 0.00002 2.64950 R7 2.62055 -0.00001 0.00000 -0.00004 -0.00004 2.62051 R8 2.04699 0.00001 0.00000 0.00000 0.00000 2.04699 R9 2.62795 0.00005 0.00000 0.00004 0.00004 2.62799 R10 2.04117 -0.00001 0.00000 -0.00001 -0.00001 2.04116 R11 2.63291 0.00005 0.00000 -0.00001 -0.00001 2.63291 R12 2.75133 0.00162 0.00000 0.00033 0.00033 2.75166 R13 2.61649 -0.00000 0.00000 -0.00001 -0.00001 2.61648 R14 2.04157 -0.00001 0.00000 0.00000 0.00000 2.04157 R15 2.04799 0.00001 0.00000 0.00004 0.00004 2.04803 R16 2.32585 0.00072 0.00000 0.00116 0.00116 2.32702 R17 2.32669 0.00022 0.00000 0.00015 0.00015 2.32684 R18 2.77994 0.00002 0.00000 0.00002 0.00002 2.77996 R19 2.02109 -0.00008 0.00000 -0.00023 -0.00023 2.02086 R20 3.90583 -0.00005 0.00000 0.00049 0.00049 3.90631 R21 3.93357 0.00002 0.00000 -0.00087 -0.00087 3.93270 R22 2.63424 0.00002 0.00000 0.00001 0.00001 2.63425 R23 2.65178 0.00000 0.00000 0.00001 0.00001 2.65179 R24 2.63567 -0.00000 0.00000 0.00001 0.00001 2.63568 R25 2.04602 0.00000 0.00000 0.00000 0.00000 2.04603 R26 2.63406 0.00002 0.00000 0.00000 0.00000 2.63407 R27 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R28 2.64468 0.00000 0.00000 0.00002 0.00002 2.64470 R29 2.58266 0.00006 0.00000 -0.00001 -0.00001 2.58265 R30 2.61369 0.00000 0.00000 -0.00002 -0.00002 2.61367 R31 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R32 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04864 R33 2.69641 0.00001 0.00000 -0.00001 -0.00001 2.69640 R34 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R35 2.06545 -0.00001 0.00000 0.00002 0.00002 2.06547 R36 2.06557 0.00000 0.00000 -0.00002 -0.00002 2.06555 R37 4.20365 -0.00006 0.00000 -0.00153 -0.00153 4.20212 R38 1.82340 0.00001 0.00000 0.00002 0.00002 1.82342 R39 1.82629 -0.00004 0.00000 -0.00005 -0.00005 1.82625 A1 1.99250 -0.00000 0.00000 0.00003 0.00003 1.99253 A2 1.89226 0.00004 0.00000 0.00040 0.00040 1.89266 A3 1.90580 -0.00003 0.00000 -0.00026 -0.00026 1.90554 A4 1.88380 -0.00003 0.00000 0.00009 0.00009 1.88389 A5 1.90171 0.00003 0.00000 0.00003 0.00003 1.90174 A6 1.88492 -0.00001 0.00000 -0.00030 -0.00030 1.88462 A7 2.10497 -0.00003 0.00000 -0.00015 -0.00015 2.10481 A8 2.10725 0.00004 0.00000 0.00017 0.00017 2.10742 A9 2.07077 -0.00001 0.00000 -0.00001 -0.00001 2.07076 A10 2.11590 0.00001 0.00000 0.00003 0.00003 2.11592 A11 2.08779 -0.00000 0.00000 0.00005 0.00005 2.08784 A12 2.07949 -0.00001 0.00000 -0.00008 -0.00008 2.07942 A13 2.07188 0.00001 0.00000 -0.00004 -0.00004 2.07184 A14 2.11490 -0.00001 0.00000 0.00003 0.00003 2.11493 A15 2.09639 0.00000 0.00000 0.00001 0.00001 2.09640 A16 2.12064 -0.00004 0.00000 0.00004 0.00004 2.12068 A17 2.08024 0.00000 0.00000 -0.00005 -0.00005 2.08020 A18 2.08231 0.00004 0.00000 0.00001 0.00001 2.08231 A19 2.07627 0.00002 0.00000 -0.00002 -0.00002 2.07626 A20 2.09274 -0.00001 0.00000 -0.00000 -0.00000 2.09274 A21 2.11416 -0.00001 0.00000 0.00002 0.00002 2.11418 A22 2.11089 0.00000 0.00000 0.00000 0.00000 2.11090 A23 2.06378 -0.00000 0.00000 -0.00009 -0.00009 2.06369 A24 2.10851 -0.00000 0.00000 0.00009 0.00009 2.10860 A25 2.06756 0.00008 0.00000 -0.00001 -0.00001 2.06755 A26 2.06683 0.00001 0.00000 0.00007 0.00007 2.06689 A27 2.14880 -0.00009 0.00000 -0.00006 -0.00006 2.14874 A28 2.12876 0.00002 0.00000 0.00011 0.00011 2.12887 A29 2.09468 -0.00002 0.00000 -0.00018 -0.00018 2.09450 A30 1.60738 -0.00003 0.00000 -0.00023 -0.00023 1.60715 A31 1.64151 0.00003 0.00000 0.00026 0.00026 1.64178 A32 2.05966 -0.00001 0.00000 0.00007 0.00007 2.05972 A33 1.65295 -0.00000 0.00000 -0.00033 -0.00033 1.65262 A34 1.60235 0.00000 0.00000 0.00052 0.00052 1.60288 A35 1.46169 0.00002 0.00000 0.00011 0.00011 1.46180 A36 2.14167 0.00003 0.00000 0.00010 0.00010 2.14177 A37 2.09012 -0.00003 0.00000 -0.00011 -0.00011 2.09001 A38 2.05139 -0.00000 0.00000 0.00001 0.00001 2.05140 A39 2.12486 -0.00000 0.00000 -0.00002 -0.00002 2.12484 A40 2.09654 0.00000 0.00000 0.00001 0.00001 2.09655 A41 2.06178 0.00000 0.00000 0.00001 0.00001 2.06179 A42 2.08966 0.00001 0.00000 0.00001 0.00001 2.08967 A43 2.08022 -0.00001 0.00000 -0.00003 -0.00003 2.08019 A44 2.11331 -0.00000 0.00000 0.00002 0.00002 2.11333 A45 2.08266 -0.00001 0.00000 -0.00001 -0.00001 2.08265 A46 2.17560 0.00002 0.00000 0.00005 0.00005 2.17565 A47 2.02492 -0.00000 0.00000 -0.00004 -0.00004 2.02488 A48 2.09717 0.00001 0.00000 0.00000 0.00000 2.09718 A49 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A50 2.11011 -0.00001 0.00000 -0.00000 -0.00000 2.11011 A51 2.12061 -0.00000 0.00000 -0.00000 -0.00000 2.12061 A52 2.08204 0.00000 0.00000 -0.00000 -0.00000 2.08204 A53 2.08053 -0.00000 0.00000 0.00000 0.00000 2.08053 A54 2.06302 0.00005 0.00000 0.00004 0.00004 2.06306 A55 1.84797 0.00001 0.00000 -0.00001 -0.00001 1.84797 A56 1.94084 0.00001 0.00000 0.00001 0.00001 1.94085 A57 1.94074 -0.00001 0.00000 0.00001 0.00001 1.94074 A58 1.91056 -0.00001 0.00000 -0.00000 -0.00000 1.91056 A59 1.91038 0.00000 0.00000 -0.00002 -0.00002 1.91036 A60 1.91216 0.00000 0.00000 0.00001 0.00001 1.91217 A61 1.77763 -0.00002 0.00000 -0.00019 -0.00019 1.77744 A62 1.78712 0.00005 0.00000 0.00014 0.00014 1.78726 A63 1.54625 0.00003 0.00000 -0.00167 -0.00167 1.54458 A64 3.24889 0.00000 0.00000 0.00003 0.00003 3.24893 A65 2.94007 -0.00000 0.00000 -0.00027 -0.00027 2.93980 D1 2.20840 0.00000 0.00000 0.00402 0.00402 2.21242 D2 -0.95452 0.00001 0.00000 0.00432 0.00432 -0.95020 D3 -1.97449 -0.00001 0.00000 0.00444 0.00444 -1.97005 D4 1.14578 -0.00000 0.00000 0.00474 0.00474 1.15052 D5 0.07517 -0.00001 0.00000 0.00416 0.00416 0.07933 D6 -3.08775 -0.00000 0.00000 0.00446 0.00446 -3.08329 D7 -3.04063 0.00000 0.00000 -0.00048 -0.00048 -3.04111 D8 0.08591 0.00002 0.00000 0.00005 0.00005 0.08596 D9 1.55183 0.00003 0.00000 0.00004 0.00004 1.55187 D10 -1.38825 0.00003 0.00000 0.00032 0.00032 -1.38793 D11 1.13754 -0.00003 0.00000 -0.00107 -0.00107 1.13647 D12 -2.01910 -0.00001 0.00000 -0.00054 -0.00054 -2.01965 D13 -0.55319 -0.00000 0.00000 -0.00055 -0.00055 -0.55374 D14 2.78992 -0.00000 0.00000 -0.00027 -0.00027 2.78965 D15 -0.90516 -0.00002 0.00000 -0.00078 -0.00078 -0.90594 D16 2.22138 -0.00000 0.00000 -0.00025 -0.00025 2.22113 D17 -2.59589 0.00001 0.00000 -0.00025 -0.00025 -2.59614 D18 0.74722 0.00001 0.00000 0.00002 0.00002 0.74724 D19 3.12215 0.00001 0.00000 0.00077 0.00077 3.12292 D20 -0.02225 0.00001 0.00000 0.00060 0.00060 -0.02165 D21 0.00145 0.00000 0.00000 0.00047 0.00047 0.00192 D22 3.14023 -0.00000 0.00000 0.00030 0.00030 3.14053 D23 -3.12586 -0.00000 0.00000 -0.00066 -0.00066 -3.12652 D24 0.01222 0.00001 0.00000 -0.00033 -0.00033 0.01188 D25 -0.00518 0.00001 0.00000 -0.00037 -0.00037 -0.00555 D26 3.13289 0.00002 0.00000 -0.00004 -0.00004 3.13285 D27 0.00284 -0.00001 0.00000 -0.00023 -0.00023 0.00262 D28 3.13950 -0.00000 0.00000 -0.00031 -0.00031 3.13918 D29 -3.13595 -0.00001 0.00000 -0.00006 -0.00006 -3.13601 D30 0.00071 0.00000 0.00000 -0.00015 -0.00015 0.00056 D31 -0.00359 0.00002 0.00000 -0.00013 -0.00013 -0.00372 D32 3.13824 0.00002 0.00000 -0.00012 -0.00012 3.13812 D33 -3.14030 0.00001 0.00000 -0.00004 -0.00004 -3.14034 D34 0.00153 0.00001 0.00000 -0.00003 -0.00003 0.00149 D35 -0.00004 -0.00001 0.00000 0.00023 0.00023 0.00019 D36 -3.13651 -0.00002 0.00000 0.00003 0.00003 -3.13649 D37 3.14132 -0.00001 0.00000 0.00022 0.00022 3.14154 D38 0.00485 -0.00002 0.00000 0.00002 0.00002 0.00486 D39 0.02199 -0.00005 0.00000 0.00026 0.00026 0.02225 D40 -3.11948 -0.00005 0.00000 0.00026 0.00026 -3.11922 D41 -3.11938 -0.00005 0.00000 0.00027 0.00027 -3.11911 D42 0.02234 -0.00005 0.00000 0.00027 0.00027 0.02261 D43 0.00449 -0.00000 0.00000 0.00003 0.00003 0.00452 D44 -3.13349 -0.00002 0.00000 -0.00031 -0.00031 -3.13380 D45 3.14090 0.00001 0.00000 0.00023 0.00023 3.14113 D46 0.00291 -0.00001 0.00000 -0.00011 -0.00011 0.00281 D47 -0.01227 0.00000 0.00000 -0.00078 -0.00078 -0.01305 D48 3.13136 -0.00001 0.00000 -0.00119 -0.00119 3.13018 D49 -3.13910 -0.00001 0.00000 -0.00130 -0.00130 -3.14040 D50 0.00453 -0.00002 0.00000 -0.00170 -0.00170 0.00283 D51 1.65332 -0.00004 0.00000 -0.00125 -0.00125 1.65207 D52 -1.48623 -0.00005 0.00000 -0.00165 -0.00165 -1.48788 D53 -1.68628 -0.00004 0.00000 -0.00143 -0.00143 -1.68772 D54 1.45735 -0.00006 0.00000 -0.00184 -0.00184 1.45551 D55 2.85454 0.00001 0.00000 0.00287 0.00287 2.85741 D56 0.71969 -0.00001 0.00000 0.00281 0.00281 0.72250 D57 -1.33475 0.00000 0.00000 0.00272 0.00272 -1.33204 D58 0.99444 0.00002 0.00000 0.00399 0.00399 0.99843 D59 3.12771 0.00004 0.00000 0.00418 0.00418 3.13190 D60 -3.13454 -0.00000 0.00000 0.00013 0.00013 -3.13441 D61 0.00316 -0.00001 0.00000 -0.00013 -0.00013 0.00303 D62 0.00505 0.00001 0.00000 0.00053 0.00053 0.00558 D63 -3.14043 0.00001 0.00000 0.00026 0.00026 -3.14017 D64 3.13282 0.00000 0.00000 -0.00011 -0.00011 3.13271 D65 -0.00955 -0.00000 0.00000 -0.00016 -0.00016 -0.00972 D66 -0.00684 -0.00001 0.00000 -0.00049 -0.00049 -0.00733 D67 3.13398 -0.00002 0.00000 -0.00055 -0.00055 3.13343 D68 -0.00056 -0.00000 0.00000 -0.00019 -0.00019 -0.00075 D69 3.14135 -0.00001 0.00000 -0.00031 -0.00031 3.14104 D70 -3.13833 0.00000 0.00000 0.00006 0.00006 -3.13827 D71 0.00358 -0.00000 0.00000 -0.00005 -0.00005 0.00353 D72 -0.00235 -0.00001 0.00000 -0.00019 -0.00019 -0.00254 D73 -3.14078 -0.00001 0.00000 -0.00058 -0.00058 -3.14135 D74 3.13892 -0.00000 0.00000 -0.00008 -0.00008 3.13884 D75 0.00049 -0.00001 0.00000 -0.00046 -0.00046 0.00003 D76 0.00060 0.00001 0.00000 0.00023 0.00023 0.00082 D77 -3.13827 0.00001 0.00000 0.00031 0.00031 -3.13796 D78 3.13929 0.00001 0.00000 0.00058 0.00058 3.13987 D79 0.00043 0.00001 0.00000 0.00066 0.00066 0.00109 D80 -0.01607 0.00005 0.00000 0.00302 0.00302 -0.01305 D81 3.12859 0.00005 0.00000 0.00265 0.00265 3.13124 D82 0.00412 0.00000 0.00000 0.00012 0.00012 0.00424 D83 -3.13670 0.00001 0.00000 0.00018 0.00018 -3.13652 D84 -3.14025 0.00000 0.00000 0.00004 0.00004 -3.14021 D85 0.00212 0.00001 0.00000 0.00010 0.00010 0.00221 D86 -3.12246 -0.00008 0.00000 -0.00328 -0.00328 -3.12574 D87 -1.04872 -0.00009 0.00000 -0.00328 -0.00328 -1.05200 D88 1.08725 -0.00008 0.00000 -0.00325 -0.00325 1.08400 D89 -2.08855 -0.00005 0.00000 -0.00377 -0.00377 -2.09232 Item Value Threshold Converged? Maximum Force 0.001622 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.012046 0.001800 NO RMS Displacement 0.002663 0.001200 NO Predicted change in Energy=-1.738736D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047443 0.024490 -0.027187 2 6 0 0.072699 0.001585 1.480741 3 6 0 1.195101 0.456482 2.181130 4 6 0 1.224062 0.461840 3.567532 5 6 0 0.110237 0.000500 4.260730 6 6 0 -1.023930 -0.458005 3.593908 7 6 0 -1.036008 -0.451834 2.209392 8 1 0 -1.905051 -0.795017 1.660254 9 1 0 -1.876680 -0.806319 4.158400 10 7 0 0.131075 -0.002588 5.716692 11 8 0 1.131907 0.428431 6.290202 12 8 0 -0.853195 -0.436337 6.316020 13 1 0 2.091963 0.811195 4.107337 14 1 0 2.060858 0.809400 1.634065 15 6 0 -0.296713 -1.302769 -0.659884 16 6 0 -0.248654 -1.507504 -2.115868 17 6 0 0.100314 -0.494786 -3.007958 18 6 0 0.131166 -0.709054 -4.385800 19 6 0 -0.192425 -1.964590 -4.897507 20 6 0 -0.541421 -2.994642 -4.016688 21 6 0 -0.564751 -2.764764 -2.653032 22 1 0 -0.832699 -3.575033 -1.984504 23 1 0 -0.788508 -3.969051 -4.421021 24 8 0 -0.194906 -2.285293 -6.226025 25 6 0 0.141392 -1.266198 -7.166407 26 1 0 0.061210 -1.728387 -8.147455 27 1 0 -0.552981 -0.424536 -7.102418 28 1 0 1.163435 -0.909777 -7.014314 29 1 0 0.407212 0.105982 -5.039935 30 1 0 0.353292 0.491128 -2.638855 31 1 0 -0.573130 -2.132760 -0.044815 32 1 0 -0.699586 0.755070 -0.349579 33 1 0 1.018313 0.351240 -0.396296 34 8 0 -2.320678 -0.884970 -0.614727 35 1 0 -2.671620 -1.538888 -1.231401 36 8 0 1.618111 -2.081693 -0.419711 37 1 0 1.753913 -2.008254 0.534286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508314 0.000000 3 C 2.525946 1.399022 0.000000 4 C 3.807586 2.427379 1.386714 0.000000 5 C 4.288444 2.780242 2.389473 1.390670 0.000000 6 C 3.806964 2.424725 2.785019 2.429049 1.393274 7 C 2.530423 1.402053 2.409084 2.790567 2.393005 8 H 2.707634 2.139695 3.383564 3.874112 3.384775 9 H 4.680987 3.409201 3.865244 3.401758 2.146921 10 N 5.744552 4.236355 3.720631 2.455444 1.456114 11 O 6.422510 4.943181 4.109653 2.724435 2.312075 12 O 6.423378 4.942568 4.699995 3.560324 2.311546 13 H 4.679023 3.410558 2.154171 1.080135 2.146623 14 H 2.725744 2.151476 1.083220 2.135255 3.370253 15 C 1.510088 2.533788 3.659487 4.826764 5.106522 16 C 2.607156 3.913593 4.940229 6.192595 6.562307 17 C 3.026126 4.516145 5.387960 6.739066 7.285550 18 C 4.420701 5.909715 6.753888 8.113008 8.675620 19 C 5.266307 6.679684 7.608806 8.919130 9.371578 20 C 5.037662 6.290966 7.303337 8.519659 8.826731 21 C 3.879404 5.014689 6.069813 7.232305 7.476790 22 H 4.190740 5.061607 6.141466 7.166011 7.257859 23 H 5.996079 7.165084 8.191975 9.354155 9.588424 24 O 6.619624 8.043362 8.951521 10.270052 10.737318 25 C 7.255561 8.739861 9.563179 10.925920 11.497172 26 H 8.307317 9.782387 10.617864 11.974566 12.528149 27 H 7.114846 8.616477 9.487690 10.853174 11.390419 28 H 7.137103 8.613144 9.296444 10.670542 11.360653 29 H 5.026302 6.530085 7.272373 8.653459 9.306003 30 H 2.670600 4.158059 4.893067 6.267243 6.921276 31 H 2.244804 2.701822 3.845211 4.796967 4.853401 32 H 1.093497 2.124673 3.175450 4.373804 4.741322 33 H 1.088850 2.130660 2.585625 3.970704 4.757679 34 O 2.603905 3.302305 4.687965 5.645385 5.519374 35 H 3.359700 4.154522 5.529774 6.496846 6.346018 36 O 2.656516 3.215597 3.658640 4.745833 5.340012 37 H 2.712810 2.785985 3.016503 3.947491 4.541271 6 7 8 9 10 6 C 0.000000 7 C 1.384583 0.000000 8 H 2.151504 1.083772 0.000000 9 H 1.080351 2.151981 2.498333 0.000000 10 N 2.459197 3.723581 4.607433 2.665584 0.000000 11 O 3.564184 4.704013 5.670657 3.888546 1.231404 12 O 2.727547 4.110724 4.786565 2.416553 1.231308 13 H 3.403420 3.870613 4.954215 4.285918 2.664084 14 H 3.868231 3.392977 4.278232 4.948436 4.588161 15 C 4.397411 3.082758 2.868381 5.094961 6.521825 16 C 5.856965 4.521309 4.184541 6.519859 7.984858 17 C 6.697008 5.339833 5.089581 7.440582 8.738577 18 C 8.066785 6.702612 6.380309 8.777486 10.127163 19 C 8.664025 7.314922 6.877879 9.283736 10.798857 20 C 8.036699 6.743483 6.239032 8.567599 10.205064 21 C 6.675046 5.405080 4.927550 7.207792 8.841157 22 H 6.393052 5.233018 4.707727 6.818427 8.543983 23 H 8.753397 7.509624 6.950041 9.208337 10.924820 24 O 10.022842 8.673251 8.206030 10.623183 12.163285 25 C 10.853365 9.484465 9.073031 11.512401 12.944924 26 H 11.859638 10.492748 10.046319 12.491585 13.971322 27 H 10.706741 9.324370 8.874107 11.344777 12.844281 28 H 10.840805 9.493367 9.202006 11.579402 12.804970 29 H 8.769806 7.412610 7.144991 9.521441 10.760718 30 H 6.453288 5.130773 5.023607 7.270408 8.373070 31 H 4.030922 2.849775 2.543783 4.596271 6.182919 32 H 4.138580 2.849233 2.809866 4.913794 6.169577 33 H 4.554927 3.413909 3.753579 5.519618 6.187164 34 O 4.424530 3.132672 2.314385 4.794378 6.846646 35 H 5.212178 3.961814 3.082636 5.497140 7.647961 36 O 5.072068 4.075901 4.288876 5.899088 6.647510 37 H 4.413725 3.607227 4.015939 5.268782 5.789096 11 12 13 14 15 11 O 0.000000 12 O 2.165438 0.000000 13 H 2.415184 3.886974 0.000000 14 H 4.763160 5.653694 2.473468 0.000000 15 C 7.303541 7.051497 5.735941 3.909169 0.000000 16 C 8.735892 8.521126 7.041529 4.976333 1.471092 17 C 9.400654 9.372788 7.503311 5.205095 2.514740 18 C 10.782967 10.750455 8.848122 6.501399 3.797107 19 C 11.517171 11.336461 9.695908 7.445384 4.290259 20 C 10.988605 10.649271 9.349808 7.292024 3.767021 21 C 9.646583 9.270849 8.096184 6.168279 2.486344 22 H 9.399902 8.874149 8.056251 6.378869 2.684228 23 H 11.736957 11.303464 10.192191 8.222928 4.636493 24 O 12.875585 12.694679 11.027075 8.743376 5.653109 25 C 13.599016 13.544509 11.628311 9.243418 6.521358 26 H 14.637083 14.549833 12.678855 10.301315 7.508194 27 H 13.525113 13.421801 11.583669 9.202223 6.507166 28 H 13.371684 13.490320 11.292256 8.863149 6.531864 29 H 11.357868 11.438551 9.327824 6.911702 4.654561 30 H 8.963160 9.083258 6.973989 4.612475 2.748982 31 H 7.042676 6.589120 5.745429 4.291018 1.069393 32 H 6.895488 6.772980 5.259277 3.399683 2.119740 33 H 6.687908 7.012703 4.652633 2.327913 2.129441 34 O 7.830927 7.098593 6.681786 5.208245 2.067131 35 H 8.655153 7.841291 7.531051 6.010133 2.454091 36 O 7.180532 7.361020 5.393283 3.573855 2.081095 37 H 6.281313 6.534247 4.564019 3.040214 2.475645 16 17 18 19 20 16 C 0.000000 17 C 1.393988 0.000000 18 C 2.436058 1.394744 0.000000 19 C 2.819505 2.411724 1.393889 0.000000 20 C 2.431134 2.771036 2.410919 1.399517 0.000000 21 C 1.403269 2.391878 2.777180 2.411757 1.383094 22 H 2.152450 3.377261 3.861230 3.389552 2.133417 23 H 3.415317 3.854512 3.387420 2.144811 1.083517 24 O 4.183449 3.694459 2.444848 1.366681 2.346150 25 C 5.071323 4.229594 2.835894 2.397310 3.657114 26 H 6.043580 5.285615 3.897946 3.268377 4.362316 27 H 5.111861 4.146846 2.815852 2.713559 4.015882 28 H 5.132841 4.165733 2.831070 2.726144 4.029759 29 H 3.403479 2.141037 1.080915 2.160352 3.400119 30 H 2.151833 1.082711 2.131102 3.380809 3.853510 31 H 2.187576 3.452058 4.622458 4.870507 4.064434 32 H 2.905573 3.044497 4.373201 5.323290 5.247195 33 H 2.831442 2.894695 4.222250 5.204792 5.170584 34 O 2.633297 3.426515 4.501497 4.902779 4.380618 35 H 2.579540 3.453972 4.300519 4.446118 3.796682 36 O 2.586784 3.394260 4.452528 4.831398 4.293635 37 H 3.359217 4.191952 5.341205 5.770139 5.191617 21 22 23 24 25 21 C 0.000000 22 H 1.084095 0.000000 23 H 2.150851 2.468566 0.000000 24 O 3.623943 4.478919 2.538787 0.000000 25 C 4.807795 5.756014 3.963240 1.426874 0.000000 26 H 5.626242 6.495471 4.430452 2.016837 1.087429 27 H 5.027310 6.016388 4.450725 2.087750 1.092998 28 H 5.044640 6.032175 4.460314 2.087711 1.093042 29 H 3.857875 4.941954 4.291700 2.736339 2.544685 30 H 3.382874 4.285840 4.936904 4.569117 4.861258 31 H 2.683709 2.431034 4.750741 6.194650 7.209615 32 H 4.208718 4.630388 6.237136 6.635596 7.159743 33 H 4.160340 4.622150 6.174782 6.512216 7.015662 34 O 3.282010 3.365533 5.132931 6.161694 7.009397 35 H 2.821826 2.845115 4.430065 5.624722 6.573560 36 O 3.196747 3.268809 5.036310 6.086195 6.954398 37 H 4.013415 3.935691 5.904549 7.041055 7.902629 26 27 28 29 30 26 H 0.000000 27 H 1.780270 0.000000 28 H 1.780177 1.785863 0.000000 29 H 3.625094 2.336077 2.345594 0.000000 30 H 5.946111 4.645769 4.665138 2.432371 0.000000 31 H 8.137486 7.261419 7.285964 5.560959 3.804220 32 H 8.219078 6.856661 7.117672 4.862690 2.533575 33 H 8.082163 6.931297 6.738649 4.690094 2.343265 34 O 7.945234 6.739947 7.286589 5.292054 3.625032 35 H 7.438822 6.340288 6.967461 5.166211 3.905379 36 O 7.890931 7.219307 6.713338 5.253443 3.625434 37 H 8.849643 8.133214 7.650926 6.111917 4.275216 31 32 33 34 35 31 H 0.000000 32 H 2.906619 0.000000 33 H 2.970940 1.765343 0.000000 34 O 2.221645 2.321201 3.567182 0.000000 35 H 2.482807 3.150995 4.229135 0.964912 0.000000 36 O 2.223666 3.663858 2.505887 4.121193 4.399462 37 H 2.401247 3.799583 2.640890 4.379987 4.787827 36 37 36 O 0.000000 37 H 0.966408 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.221239 -0.489000 -0.738153 2 6 0 1.701677 -0.344607 -0.488226 3 6 0 2.503518 -1.473461 -0.288214 4 6 0 3.869461 -1.357318 -0.079203 5 6 0 4.437966 -0.088209 -0.067828 6 6 0 3.668178 1.056234 -0.265036 7 6 0 2.306609 0.920174 -0.476430 8 1 0 1.680621 1.789575 -0.640262 9 1 0 4.137523 2.029264 -0.255753 10 7 0 5.870631 0.046116 0.155098 11 8 0 6.539892 -0.976814 0.303626 12 8 0 6.355393 1.177555 0.186261 13 1 0 4.487320 -2.229351 0.077316 14 1 0 2.052508 -2.458312 -0.293239 15 6 0 -0.644939 0.329638 0.189173 16 6 0 -2.112205 0.223961 0.180534 17 6 0 -2.801580 -0.621124 -0.687681 18 6 0 -4.194136 -0.699126 -0.684250 19 6 0 -4.928043 0.082552 0.206416 20 6 0 -4.252812 0.934019 1.088298 21 6 0 -2.871246 0.997033 1.072376 22 1 0 -2.363858 1.658396 1.765497 23 1 0 -4.829358 1.536299 1.780295 24 8 0 -6.291771 0.085748 0.296148 25 6 0 -7.027908 -0.755800 -0.590344 26 1 0 -8.076903 -0.585435 -0.359938 27 1 0 -6.836968 -0.493571 -1.634098 28 1 0 -6.785818 -1.809184 -0.427511 29 1 0 -4.686289 -1.368307 -1.375887 30 1 0 -2.257501 -1.237343 -1.392320 31 1 0 -0.193868 1.001578 0.888195 32 1 0 0.010914 -0.171641 -1.763230 33 1 0 -0.056220 -1.537990 -0.647426 34 8 0 -0.585774 1.963580 -1.075645 35 1 0 -1.317858 2.497424 -0.743805 36 8 0 -0.490089 -1.020056 1.765657 37 1 0 0.465475 -1.074107 1.899523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1785533 0.0974857 0.0952209 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.6274403434 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.46D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001462 -0.000015 -0.000021 Ang= 0.17 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23369043. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1995 1024. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 6.36D-14 for 2733 2727. Error on total polarization charges = 0.02543 SCF Done: E(RB3LYP) = -1012.37349888 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010313 0.000019222 -0.000010316 2 6 -0.000009090 0.000006813 -0.000006436 3 6 0.000004760 -0.000000955 0.000012560 4 6 0.000004758 0.000020141 -0.000035428 5 6 -0.000032596 0.000012868 -0.001369511 6 6 -0.000004489 -0.000040421 -0.000033685 7 6 -0.000012042 0.000011658 0.000009264 8 1 -0.000000524 0.000001725 -0.000004347 9 1 0.000007898 -0.000023231 -0.000006972 10 7 0.000024321 0.000027646 0.001345275 11 8 -0.000022952 -0.000061936 0.000054380 12 8 0.000005074 0.000058812 0.000051219 13 1 -0.000004439 0.000000166 -0.000007260 14 1 -0.000000839 0.000001139 -0.000007700 15 6 0.000039282 -0.000015324 -0.000009489 16 6 -0.000054748 -0.000007584 0.000003666 17 6 -0.000018841 0.000019445 -0.000015570 18 6 -0.000016730 0.000005133 0.000013433 19 6 0.000123256 -0.000048826 0.000043781 20 6 0.000023425 0.000007927 0.000000020 21 6 0.000038511 -0.000015938 0.000012269 22 1 0.000016100 -0.000003576 0.000001986 23 1 0.000012307 -0.000004577 0.000002555 24 8 -0.000182212 0.000058606 -0.000051249 25 6 0.000073990 -0.000023289 -0.000005884 26 1 0.000029456 -0.000004147 -0.000005377 27 1 -0.000017185 -0.000025092 -0.000032163 28 1 -0.000006183 0.000026931 0.000030990 29 1 -0.000001489 0.000000851 0.000000106 30 1 -0.000008204 0.000002958 0.000003295 31 1 0.000033746 -0.000003490 -0.000013517 32 1 -0.000015625 -0.000022165 -0.000007047 33 1 -0.000002353 0.000023454 0.000008281 34 8 0.000029331 0.000005368 0.000007186 35 1 0.000004159 -0.000011491 -0.000005971 36 8 -0.000072886 0.000043917 0.000032777 37 1 0.000023366 -0.000042740 -0.000005120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001369511 RMS 0.000185058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001451184 RMS 0.000106323 Search for a saddle point. Step number 49 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 32 33 36 38 39 41 43 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03702 0.00115 0.00133 0.00257 0.00364 Eigenvalues --- 0.00603 0.00699 0.01299 0.01401 0.01483 Eigenvalues --- 0.01592 0.01718 0.01809 0.01901 0.02093 Eigenvalues --- 0.02177 0.02210 0.02282 0.02403 0.02407 Eigenvalues --- 0.02600 0.02610 0.02680 0.02716 0.02864 Eigenvalues --- 0.03133 0.03150 0.03240 0.03682 0.03824 Eigenvalues --- 0.04006 0.04523 0.04860 0.06108 0.07337 Eigenvalues --- 0.07825 0.08409 0.08781 0.08825 0.09029 Eigenvalues --- 0.10166 0.10775 0.10834 0.11084 0.11565 Eigenvalues --- 0.11811 0.11843 0.12117 0.12344 0.12712 Eigenvalues --- 0.13648 0.14737 0.15913 0.17693 0.18215 Eigenvalues --- 0.18574 0.18792 0.19035 0.19174 0.19566 Eigenvalues --- 0.19661 0.20185 0.22201 0.23593 0.23981 Eigenvalues --- 0.25033 0.27124 0.27457 0.29441 0.29724 Eigenvalues --- 0.31379 0.32512 0.32665 0.33076 0.33191 Eigenvalues --- 0.33214 0.33490 0.34002 0.34523 0.34692 Eigenvalues --- 0.34712 0.34921 0.34963 0.35306 0.35314 Eigenvalues --- 0.35635 0.38256 0.38729 0.38949 0.39267 Eigenvalues --- 0.41288 0.42456 0.43124 0.43406 0.44036 Eigenvalues --- 0.45112 0.48006 0.48782 0.49475 0.49527 Eigenvalues --- 0.49901 0.61832 0.91629 1.04420 2.01495 Eigenvectors required to have negative eigenvalues: R20 R21 D12 D8 D16 1 -0.58259 0.50423 -0.20724 -0.20353 -0.20194 D47 D50 D48 D49 D15 1 -0.19471 0.17992 -0.16918 0.15439 0.15398 RFO step: Lambda0=3.045679708D-08 Lambda=-4.61952021D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00424385 RMS(Int)= 0.00002217 Iteration 2 RMS(Cart)= 0.00002470 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85030 0.00000 0.00000 0.00001 0.00001 2.85031 R2 2.85365 0.00001 0.00000 0.00006 0.00006 2.85372 R3 2.06641 -0.00000 0.00000 0.00002 0.00002 2.06643 R4 2.05763 0.00000 0.00000 -0.00003 -0.00003 2.05760 R5 2.64377 0.00000 0.00000 0.00001 0.00001 2.64378 R6 2.64950 -0.00000 0.00000 -0.00010 -0.00010 2.64940 R7 2.62051 -0.00000 0.00000 0.00001 0.00001 2.62052 R8 2.04699 0.00001 0.00000 0.00002 0.00002 2.04701 R9 2.62799 0.00004 0.00000 -0.00010 -0.00010 2.62789 R10 2.04116 -0.00000 0.00000 0.00000 0.00000 2.04116 R11 2.63291 0.00004 0.00000 -0.00016 -0.00016 2.63275 R12 2.75166 0.00145 0.00000 0.00137 0.00137 2.75302 R13 2.61648 0.00000 0.00000 0.00009 0.00009 2.61657 R14 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R15 2.04803 -0.00000 0.00000 0.00004 0.00004 2.04808 R16 2.32702 -0.00001 0.00000 -0.00054 -0.00054 2.32647 R17 2.32684 -0.00000 0.00000 -0.00049 -0.00049 2.32634 R18 2.77996 -0.00000 0.00000 0.00008 0.00008 2.78004 R19 2.02086 0.00000 0.00000 0.00002 0.00002 2.02088 R20 3.90631 -0.00003 0.00000 0.00093 0.00093 3.90724 R21 3.93270 -0.00001 0.00000 -0.00263 -0.00263 3.93007 R22 2.63425 0.00001 0.00000 -0.00001 -0.00001 2.63425 R23 2.65179 -0.00000 0.00000 -0.00002 -0.00002 2.65177 R24 2.63568 -0.00000 0.00000 0.00004 0.00004 2.63572 R25 2.04603 0.00000 0.00000 0.00000 0.00000 2.04603 R26 2.63407 0.00001 0.00000 -0.00003 -0.00003 2.63404 R27 2.04263 0.00000 0.00000 -0.00000 -0.00000 2.04263 R28 2.64470 0.00000 0.00000 0.00002 0.00002 2.64473 R29 2.58265 0.00005 0.00000 0.00008 0.00008 2.58273 R30 2.61367 0.00001 0.00000 -0.00001 -0.00001 2.61366 R31 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R32 2.04864 -0.00000 0.00000 -0.00001 -0.00001 2.04863 R33 2.69640 0.00001 0.00000 -0.00003 -0.00003 2.69637 R34 2.05494 0.00000 0.00000 0.00001 0.00001 2.05495 R35 2.06547 -0.00001 0.00000 0.00002 0.00002 2.06549 R36 2.06555 0.00001 0.00000 -0.00002 -0.00002 2.06553 R37 4.20212 -0.00004 0.00000 -0.00225 -0.00225 4.19987 R38 1.82342 0.00001 0.00000 0.00004 0.00004 1.82346 R39 1.82625 -0.00001 0.00000 0.00000 0.00000 1.82625 A1 1.99253 0.00002 0.00000 0.00010 0.00010 1.99262 A2 1.89266 -0.00000 0.00000 0.00020 0.00020 1.89286 A3 1.90554 -0.00001 0.00000 -0.00037 -0.00037 1.90518 A4 1.88389 -0.00000 0.00000 0.00047 0.00047 1.88436 A5 1.90174 -0.00001 0.00000 -0.00046 -0.00046 1.90128 A6 1.88462 0.00000 0.00000 0.00008 0.00008 1.88470 A7 2.10481 -0.00000 0.00000 -0.00004 -0.00004 2.10477 A8 2.10742 0.00000 0.00000 0.00004 0.00004 2.10746 A9 2.07076 -0.00000 0.00000 0.00001 0.00001 2.07077 A10 2.11592 0.00001 0.00000 -0.00002 -0.00002 2.11591 A11 2.08784 -0.00001 0.00000 -0.00008 -0.00008 2.08776 A12 2.07942 0.00000 0.00000 0.00010 0.00010 2.07951 A13 2.07184 0.00001 0.00000 -0.00007 -0.00007 2.07178 A14 2.11493 -0.00001 0.00000 -0.00001 -0.00001 2.11492 A15 2.09640 -0.00000 0.00000 0.00007 0.00007 2.09648 A16 2.12068 -0.00003 0.00000 0.00015 0.00015 2.12083 A17 2.08020 0.00002 0.00000 -0.00009 -0.00009 2.08011 A18 2.08231 0.00001 0.00000 -0.00007 -0.00007 2.08225 A19 2.07626 0.00001 0.00000 -0.00010 -0.00010 2.07616 A20 2.09274 -0.00000 0.00000 0.00011 0.00011 2.09284 A21 2.11418 -0.00001 0.00000 -0.00001 -0.00001 2.11417 A22 2.11090 0.00001 0.00000 0.00002 0.00002 2.11092 A23 2.06369 -0.00001 0.00000 -0.00027 -0.00027 2.06342 A24 2.10860 0.00000 0.00000 0.00024 0.00024 2.10884 A25 2.06755 0.00006 0.00000 0.00006 0.00006 2.06761 A26 2.06689 0.00004 0.00000 -0.00004 -0.00004 2.06685 A27 2.14874 -0.00010 0.00000 -0.00002 -0.00002 2.14872 A28 2.12887 -0.00001 0.00000 -0.00028 -0.00028 2.12859 A29 2.09450 0.00002 0.00000 0.00017 0.00017 2.09467 A30 1.60715 -0.00001 0.00000 -0.00000 -0.00000 1.60715 A31 1.64178 0.00001 0.00000 -0.00001 -0.00001 1.64177 A32 2.05972 -0.00001 0.00000 0.00012 0.00012 2.05984 A33 1.65262 -0.00000 0.00000 -0.00069 -0.00069 1.65193 A34 1.60288 0.00001 0.00000 0.00054 0.00054 1.60341 A35 1.46180 0.00001 0.00000 0.00021 0.00021 1.46201 A36 2.14177 -0.00001 0.00000 -0.00017 -0.00017 2.14160 A37 2.09001 0.00001 0.00000 0.00020 0.00020 2.09020 A38 2.05140 0.00000 0.00000 -0.00003 -0.00003 2.05138 A39 2.12484 -0.00000 0.00000 0.00003 0.00003 2.12487 A40 2.09655 -0.00000 0.00000 -0.00002 -0.00002 2.09653 A41 2.06179 0.00000 0.00000 -0.00001 -0.00001 2.06177 A42 2.08967 0.00001 0.00000 -0.00000 -0.00000 2.08966 A43 2.08019 -0.00000 0.00000 -0.00002 -0.00002 2.08017 A44 2.11333 -0.00000 0.00000 0.00002 0.00002 2.11335 A45 2.08265 -0.00001 0.00000 -0.00004 -0.00004 2.08262 A46 2.17565 -0.00000 0.00000 0.00007 0.00007 2.17572 A47 2.02488 0.00001 0.00000 -0.00003 -0.00003 2.02484 A48 2.09718 0.00001 0.00000 0.00004 0.00004 2.09721 A49 2.07590 -0.00000 0.00000 -0.00002 -0.00002 2.07587 A50 2.11011 -0.00001 0.00000 -0.00002 -0.00002 2.11009 A51 2.12061 -0.00000 0.00000 -0.00000 -0.00000 2.12061 A52 2.08204 0.00000 0.00000 -0.00001 -0.00001 2.08203 A53 2.08053 0.00000 0.00000 0.00001 0.00001 2.08054 A54 2.06306 0.00003 0.00000 0.00008 0.00008 2.06314 A55 1.84797 0.00001 0.00000 0.00000 0.00000 1.84797 A56 1.94085 0.00000 0.00000 0.00008 0.00008 1.94093 A57 1.94074 -0.00001 0.00000 -0.00006 -0.00006 1.94069 A58 1.91056 -0.00001 0.00000 -0.00012 -0.00012 1.91045 A59 1.91036 0.00001 0.00000 0.00009 0.00009 1.91045 A60 1.91217 0.00000 0.00000 -0.00000 -0.00000 1.91217 A61 1.77744 -0.00001 0.00000 -0.00014 -0.00014 1.77730 A62 1.78726 0.00004 0.00000 -0.00059 -0.00061 1.78665 A63 1.54458 0.00002 0.00000 -0.00800 -0.00799 1.53660 A64 3.24893 0.00000 0.00000 -0.00001 -0.00001 3.24892 A65 2.93980 -0.00001 0.00000 0.00026 0.00026 2.94006 D1 2.21242 -0.00003 0.00000 0.00279 0.00279 2.21520 D2 -0.95020 -0.00003 0.00000 0.00308 0.00308 -0.94712 D3 -1.97005 -0.00003 0.00000 0.00359 0.00359 -1.96647 D4 1.15052 -0.00002 0.00000 0.00388 0.00388 1.15440 D5 0.07933 -0.00003 0.00000 0.00360 0.00360 0.08292 D6 -3.08329 -0.00003 0.00000 0.00389 0.00389 -3.07940 D7 -3.04111 -0.00001 0.00000 -0.00174 -0.00174 -3.04284 D8 0.08596 -0.00000 0.00000 -0.00111 -0.00111 0.08485 D9 1.55187 -0.00000 0.00000 -0.00088 -0.00088 1.55099 D10 -1.38793 0.00001 0.00000 -0.00114 -0.00114 -1.38907 D11 1.13647 -0.00001 0.00000 -0.00238 -0.00238 1.13408 D12 -2.01965 -0.00001 0.00000 -0.00176 -0.00176 -2.02141 D13 -0.55374 -0.00001 0.00000 -0.00153 -0.00153 -0.55526 D14 2.78965 0.00000 0.00000 -0.00179 -0.00179 2.78786 D15 -0.90594 -0.00001 0.00000 -0.00249 -0.00249 -0.90843 D16 2.22113 -0.00001 0.00000 -0.00187 -0.00187 2.21926 D17 -2.59614 -0.00000 0.00000 -0.00164 -0.00164 -2.59778 D18 0.74724 0.00000 0.00000 -0.00190 -0.00190 0.74535 D19 3.12292 -0.00000 0.00000 -0.00020 -0.00020 3.12272 D20 -0.02165 -0.00001 0.00000 -0.00047 -0.00047 -0.02212 D21 0.00192 -0.00000 0.00000 -0.00050 -0.00050 0.00142 D22 3.14053 -0.00001 0.00000 -0.00076 -0.00076 3.13977 D23 -3.12652 0.00001 0.00000 -0.00001 -0.00001 -3.12653 D24 0.01188 0.00000 0.00000 -0.00108 -0.00108 0.01081 D25 -0.00555 0.00001 0.00000 0.00028 0.00028 -0.00527 D26 3.13285 0.00000 0.00000 -0.00079 -0.00079 3.13207 D27 0.00262 -0.00001 0.00000 0.00038 0.00038 0.00300 D28 3.13918 -0.00000 0.00000 0.00016 0.00016 3.13934 D29 -3.13601 -0.00001 0.00000 0.00065 0.00065 -3.13536 D30 0.00056 0.00000 0.00000 0.00042 0.00042 0.00098 D31 -0.00372 0.00002 0.00000 -0.00005 -0.00005 -0.00377 D32 3.13812 0.00002 0.00000 -0.00010 -0.00010 3.13801 D33 -3.14034 0.00001 0.00000 0.00017 0.00017 -3.14017 D34 0.00149 0.00001 0.00000 0.00012 0.00012 0.00161 D35 0.00019 -0.00001 0.00000 -0.00015 -0.00015 0.00003 D36 -3.13649 -0.00001 0.00000 0.00004 0.00004 -3.13644 D37 3.14154 -0.00001 0.00000 -0.00010 -0.00010 3.14144 D38 0.00486 -0.00001 0.00000 0.00009 0.00009 0.00496 D39 0.02225 -0.00005 0.00000 0.00403 0.00403 0.02629 D40 -3.11922 -0.00005 0.00000 0.00401 0.00401 -3.11521 D41 -3.11911 -0.00005 0.00000 0.00399 0.00399 -3.11512 D42 0.02261 -0.00005 0.00000 0.00396 0.00396 0.02657 D43 0.00452 -0.00000 0.00000 0.00004 0.00004 0.00456 D44 -3.13380 0.00001 0.00000 0.00113 0.00113 -3.13267 D45 3.14113 -0.00000 0.00000 -0.00016 -0.00016 3.14097 D46 0.00281 0.00001 0.00000 0.00093 0.00093 0.00374 D47 -0.01305 -0.00001 0.00000 -0.00052 -0.00052 -0.01357 D48 3.13018 -0.00002 0.00000 -0.00091 -0.00091 3.12926 D49 -3.14040 -0.00001 0.00000 -0.00113 -0.00113 -3.14153 D50 0.00283 -0.00002 0.00000 -0.00152 -0.00152 0.00130 D51 1.65207 -0.00002 0.00000 -0.00100 -0.00100 1.65107 D52 -1.48788 -0.00003 0.00000 -0.00140 -0.00140 -1.48928 D53 -1.68772 -0.00003 0.00000 -0.00082 -0.00082 -1.68854 D54 1.45551 -0.00003 0.00000 -0.00121 -0.00121 1.45430 D55 2.85741 -0.00001 0.00000 0.01044 0.01044 2.86785 D56 0.72250 -0.00000 0.00000 0.01079 0.01079 0.73329 D57 -1.33204 0.00001 0.00000 0.01061 0.01061 -1.32143 D58 0.99843 0.00003 0.00000 0.01784 0.01784 1.01628 D59 3.13190 0.00002 0.00000 0.01762 0.01761 -3.13367 D60 -3.13441 -0.00001 0.00000 -0.00044 -0.00044 -3.13485 D61 0.00303 -0.00001 0.00000 -0.00058 -0.00058 0.00245 D62 0.00558 0.00000 0.00000 -0.00005 -0.00005 0.00553 D63 -3.14017 0.00000 0.00000 -0.00019 -0.00019 -3.14036 D64 3.13271 0.00000 0.00000 0.00035 0.00035 3.13306 D65 -0.00972 0.00000 0.00000 0.00027 0.00027 -0.00944 D66 -0.00733 -0.00000 0.00000 -0.00002 -0.00002 -0.00735 D67 3.13343 -0.00001 0.00000 -0.00010 -0.00010 3.13333 D68 -0.00075 0.00000 0.00000 -0.00001 -0.00001 -0.00076 D69 3.14104 -0.00000 0.00000 -0.00035 -0.00035 3.14069 D70 -3.13827 0.00000 0.00000 0.00013 0.00013 -3.13814 D71 0.00353 -0.00000 0.00000 -0.00022 -0.00022 0.00331 D72 -0.00254 -0.00000 0.00000 0.00014 0.00014 -0.00240 D73 -3.14135 -0.00001 0.00000 -0.00072 -0.00072 3.14111 D74 3.13884 0.00000 0.00000 0.00049 0.00049 3.13934 D75 0.00003 -0.00000 0.00000 -0.00037 -0.00037 -0.00034 D76 0.00082 0.00000 0.00000 -0.00021 -0.00021 0.00061 D77 -3.13796 0.00000 0.00000 -0.00001 -0.00001 -3.13798 D78 3.13987 0.00000 0.00000 0.00058 0.00058 3.14045 D79 0.00109 0.00001 0.00000 0.00077 0.00077 0.00186 D80 -0.01305 0.00005 0.00000 0.00902 0.00902 -0.00403 D81 3.13124 0.00004 0.00000 0.00818 0.00818 3.13942 D82 0.00424 0.00000 0.00000 0.00015 0.00015 0.00440 D83 -3.13652 0.00001 0.00000 0.00024 0.00024 -3.13628 D84 -3.14021 -0.00000 0.00000 -0.00005 -0.00005 -3.14026 D85 0.00221 0.00000 0.00000 0.00003 0.00003 0.00225 D86 -3.12574 -0.00006 0.00000 -0.00853 -0.00853 -3.13427 D87 -1.05200 -0.00007 0.00000 -0.00863 -0.00863 -1.06062 D88 1.08400 -0.00007 0.00000 -0.00861 -0.00861 1.07539 D89 -2.09232 -0.00003 0.00000 -0.01538 -0.01539 -2.10771 Item Value Threshold Converged? Maximum Force 0.001451 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.030124 0.001800 NO RMS Displacement 0.004245 0.001200 NO Predicted change in Energy=-2.294001D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049132 0.024106 -0.027481 2 6 0 0.073974 0.001696 1.480468 3 6 0 1.195384 0.458821 2.181010 4 6 0 1.223859 0.464882 3.567424 5 6 0 0.110754 0.001561 4.260351 6 6 0 -1.022245 -0.459535 3.593504 7 6 0 -1.033940 -0.453792 2.208935 8 1 0 -1.902386 -0.797951 1.659418 9 1 0 -1.874491 -0.809318 4.157850 10 7 0 0.131189 -0.000919 5.717043 11 8 0 1.128962 0.436223 6.290634 12 8 0 -0.850442 -0.440309 6.316055 13 1 0 2.090934 0.816092 4.107355 14 1 0 2.060784 0.812692 1.633975 15 6 0 -0.296182 -1.302998 -0.659954 16 6 0 -0.249868 -1.507147 -2.116116 17 6 0 0.097762 -0.493836 -3.008051 18 6 0 0.127542 -0.707432 -4.386042 19 6 0 -0.195785 -1.962893 -4.898059 20 6 0 -0.543600 -2.993490 -4.017391 21 6 0 -0.565793 -2.764298 -2.653606 22 1 0 -0.832620 -3.575049 -1.985221 23 1 0 -0.790505 -3.967848 -4.421960 24 8 0 -0.200044 -2.282846 -6.226798 25 6 0 0.144867 -1.266023 -7.166498 26 1 0 0.070124 -1.729564 -8.147341 27 1 0 -0.547972 -0.422643 -7.108562 28 1 0 1.166676 -0.911723 -7.008073 29 1 0 0.402253 0.108172 -5.040030 30 1 0 0.350388 0.492082 -2.638713 31 1 0 -0.572638 -2.132952 -0.044835 32 1 0 -0.696465 0.755875 -0.350531 33 1 0 1.020797 0.348997 -0.396085 34 8 0 -2.320341 -0.883810 -0.613810 35 1 0 -2.673027 -1.543945 -1.222854 36 8 0 1.617133 -2.082388 -0.421318 37 1 0 1.746602 -2.024195 0.534609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508320 0.000000 3 C 2.525926 1.399029 0.000000 4 C 3.807572 2.427377 1.386720 0.000000 5 C 4.288334 2.780126 2.389387 1.390618 0.000000 6 C 3.807005 2.424737 2.785031 2.429035 1.393191 7 C 2.530412 1.402001 2.409052 2.790540 2.392902 8 H 2.707366 2.139500 3.383447 3.874099 3.384790 9 H 4.681016 3.409198 3.865257 3.401759 2.146912 10 N 5.745164 4.236961 3.721210 2.455965 1.456837 11 O 6.422962 4.943632 4.110223 2.725014 2.312515 12 O 6.423812 4.942956 4.700260 3.560488 2.311940 13 H 4.679002 3.410557 2.154172 1.080135 2.146620 14 H 2.725629 2.151440 1.083231 2.135331 3.370223 15 C 1.510121 2.533900 3.660580 4.827695 5.106551 16 C 2.607016 3.913681 4.941566 6.193819 6.562437 17 C 3.025628 4.515852 5.388755 6.739740 7.285276 18 C 4.420221 5.909457 6.754747 8.113806 8.675429 19 C 5.265993 6.679671 7.610077 8.920419 9.371741 20 C 5.037519 6.291184 7.304977 8.521365 8.827204 21 C 3.879415 5.015037 6.071553 7.234063 7.477332 22 H 4.190961 5.062215 6.143483 7.168125 7.258737 23 H 5.996010 7.165422 8.193800 9.356122 9.589109 24 O 6.619339 8.043393 8.952942 10.271527 10.737569 25 C 7.255286 8.739689 9.563189 10.925994 11.496992 26 H 8.307101 9.782228 10.617442 11.974239 12.527940 27 H 7.120241 8.621968 9.492756 10.858350 11.395879 28 H 7.131153 8.607187 9.290772 10.664869 11.354578 29 H 5.025676 6.529626 7.272925 8.653932 9.305559 30 H 2.669886 4.157467 4.893347 6.267361 6.920630 31 H 2.244949 2.702107 3.846761 4.798391 4.853637 32 H 1.093510 2.124835 3.174277 4.372950 4.741395 33 H 1.088832 2.130385 2.585335 3.970398 4.757235 34 O 2.604322 3.301949 4.687643 5.644736 5.518293 35 H 3.361227 4.152466 5.528287 6.493678 6.340627 36 O 2.655382 3.215826 3.661656 4.749032 5.341352 37 H 2.718986 2.792233 3.029825 3.958121 4.545419 6 7 8 9 10 6 C 0.000000 7 C 1.384630 0.000000 8 H 2.151711 1.083795 0.000000 9 H 1.080351 2.152021 2.498613 0.000000 10 N 2.459706 3.724170 4.608146 2.665960 0.000000 11 O 3.564349 4.704311 5.671015 3.888556 1.231117 12 O 2.728035 4.111240 4.787354 2.417166 1.231048 13 H 3.403402 3.870586 4.954203 4.285919 2.664433 14 H 3.868253 3.392917 4.278030 4.948460 4.588763 15 C 4.396646 3.081551 2.866086 5.093723 6.522587 16 C 5.856092 4.519999 4.181918 6.518360 7.985756 17 C 6.695977 5.338473 5.087076 7.439049 8.739070 18 C 8.065768 6.701276 6.377805 8.775911 10.127759 19 C 8.663127 7.313635 6.875325 9.282149 10.799845 20 C 8.035904 6.742228 6.236414 8.566005 10.206372 21 C 6.674328 5.403878 4.924955 7.206287 8.842500 22 H 6.392539 5.231990 4.705323 6.817044 8.545654 23 H 8.752693 7.508437 6.947495 9.206763 10.926364 24 O 10.021916 8.671932 8.203370 10.621486 12.164383 25 C 10.853120 9.484095 9.072328 11.512048 12.945513 26 H 11.859751 10.492807 10.046454 12.491842 13.971868 27 H 10.712633 9.330213 8.879908 11.350824 12.850496 28 H 10.834633 9.487130 9.195515 11.573116 12.799623 29 H 8.768660 7.411205 7.142481 9.519788 10.761041 30 H 6.452148 5.129398 5.021265 7.268906 8.373156 31 H 4.029886 2.848132 2.540656 4.594495 6.183863 32 H 4.139899 2.850974 2.812209 4.915596 6.170349 33 H 4.554620 3.413582 3.753076 5.519303 6.187420 34 O 4.423410 3.131714 2.312926 4.793024 6.846108 35 H 5.205605 3.956287 3.075367 5.489017 7.642429 36 O 5.071367 4.074155 4.285587 5.897535 6.649813 37 H 4.412653 3.605682 4.010484 5.264609 5.793170 11 12 13 14 15 11 O 0.000000 12 O 2.164947 0.000000 13 H 2.415864 3.886978 0.000000 14 H 4.763873 5.653948 2.473565 0.000000 15 C 7.305244 7.050967 5.737254 3.910696 0.000000 16 C 8.737923 8.520584 7.043321 4.978348 1.471133 17 C 9.401804 9.372348 7.504508 5.206619 2.514656 18 C 10.784349 10.750009 8.849509 6.502985 3.797101 19 C 11.519443 11.335926 9.697903 7.447379 4.290348 20 C 10.991623 10.648615 9.352282 7.294366 3.767143 21 C 9.649609 9.270209 8.098640 6.170666 2.486512 22 H 9.403610 8.873449 8.059080 6.381430 2.684459 23 H 11.740522 11.302748 10.194998 8.225434 4.636645 24 O 12.878108 12.694137 11.029356 8.745596 5.653238 25 C 13.600018 13.544434 11.628505 9.243383 6.521581 26 H 14.637858 14.549896 12.678391 10.300483 7.508469 27 H 13.531009 13.428036 11.588575 9.206716 6.513292 28 H 13.366898 13.484190 11.286821 8.857654 6.526229 29 H 11.358683 11.438128 9.328850 6.912990 4.654491 30 H 8.963399 9.082908 6.974518 4.613471 2.748791 31 H 7.045159 6.588106 5.747360 4.293034 1.069404 32 H 6.894885 6.774802 5.257943 3.397635 2.120124 33 H 6.688162 7.012657 4.652347 2.327602 2.129118 34 O 7.830167 7.097911 6.681198 5.208159 2.067623 35 H 8.650357 7.834218 7.528360 6.010339 2.454446 36 O 7.185541 7.360540 5.397643 3.578065 2.079704 37 H 6.290226 6.532874 4.577150 3.058634 2.473877 16 17 18 19 20 16 C 0.000000 17 C 1.393984 0.000000 18 C 2.436093 1.394765 0.000000 19 C 2.819546 2.411728 1.393875 0.000000 20 C 2.431119 2.770989 2.410891 1.399529 0.000000 21 C 1.403258 2.391848 2.777184 2.411789 1.383088 22 H 2.152430 3.377228 3.861228 3.389577 2.133415 23 H 3.415297 3.854467 3.387391 2.144809 1.083519 24 O 4.183526 3.694533 2.444918 1.366723 2.346172 25 C 5.071520 4.229797 2.836064 2.397392 3.657185 26 H 6.043802 5.285839 3.898131 3.268483 4.362414 27 H 5.117571 4.151654 2.819493 2.717118 4.020524 28 H 5.127608 4.161416 2.827822 2.722759 4.025292 29 H 3.403497 2.141044 1.080915 2.160352 3.400108 30 H 2.151820 1.082712 2.131116 3.380807 3.853463 31 H 2.187697 3.452070 4.622601 4.870804 4.064797 32 H 2.904825 3.042201 4.370996 5.321879 5.246615 33 H 2.831672 2.895639 4.222997 5.205063 5.170437 34 O 2.632931 3.425155 4.500330 4.902341 4.380858 35 H 2.582822 3.459324 4.306820 4.451896 3.800668 36 O 2.586298 3.394580 4.452912 4.831373 4.293090 37 H 3.358508 4.196559 5.344907 5.769793 5.187029 21 22 23 24 25 21 C 0.000000 22 H 1.084090 0.000000 23 H 2.150838 2.468555 0.000000 24 O 3.623985 4.478941 2.538762 0.000000 25 C 4.807917 5.756103 3.963240 1.426860 0.000000 26 H 5.626384 6.495575 4.430470 2.016829 1.087432 27 H 5.032922 6.022235 4.454788 2.087802 1.093011 28 H 5.039332 6.026569 4.456281 2.087652 1.093033 29 H 3.857878 4.941953 4.291693 2.736448 2.544902 30 H 3.382842 4.285804 4.936860 4.569196 4.861483 31 H 2.684089 2.431529 4.751162 6.194995 7.210026 32 H 4.208664 4.631162 6.236902 6.634061 7.159142 33 H 4.160081 4.621542 6.174434 6.512623 7.015272 34 O 3.282596 3.367023 5.133585 6.161054 7.011494 35 H 2.824313 2.844940 4.433225 5.630371 6.583667 36 O 3.195822 3.267280 5.035556 6.086535 6.952085 37 H 4.007448 3.925186 5.897651 7.040806 7.902369 26 27 28 29 30 26 H 0.000000 27 H 1.780210 0.000000 28 H 1.780231 1.785865 0.000000 29 H 3.625323 2.337416 2.344721 0.000000 30 H 5.946364 4.650089 4.661363 2.432366 0.000000 31 H 8.137965 7.267875 7.280337 5.561028 3.804075 32 H 8.219204 6.861628 7.111613 4.859846 2.530071 33 H 8.081223 6.936412 6.732687 4.691143 2.345059 34 O 7.948818 6.748019 7.283313 5.290366 3.622996 35 H 7.450360 6.357259 6.972215 5.172782 3.910383 36 O 7.887279 7.222304 6.705126 5.254236 3.626208 37 H 8.847240 8.139294 7.646304 6.118077 4.283811 31 32 33 34 35 31 H 0.000000 32 H 2.907595 0.000000 33 H 2.970267 1.765393 0.000000 34 O 2.222285 2.322683 3.567971 0.000000 35 H 2.479171 3.155458 4.232151 0.964934 0.000000 36 O 2.222475 3.662443 2.503575 4.120357 4.397482 37 H 2.393002 3.805370 2.650476 4.377141 4.780422 36 37 36 O 0.000000 37 H 0.966408 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.221056 -0.493088 -0.734511 2 6 0 1.701576 -0.347364 -0.485805 3 6 0 2.504125 -1.475405 -0.284011 4 6 0 3.870180 -1.358128 -0.076330 5 6 0 4.437880 -0.088695 -0.067676 6 6 0 3.667445 1.054965 -0.266308 7 6 0 2.305774 0.917731 -0.476594 8 1 0 1.679107 1.786267 -0.642563 9 1 0 4.136241 2.028278 -0.259170 10 7 0 5.871345 0.046867 0.154075 11 8 0 6.541851 -0.975331 0.299622 12 8 0 6.354693 1.178575 0.187114 13 1 0 4.488617 -2.229530 0.081422 14 1 0 2.053467 -2.460438 -0.286345 15 6 0 -0.645006 0.329843 0.189171 16 6 0 -2.112379 0.225174 0.179664 17 6 0 -2.801431 -0.622302 -0.686469 18 6 0 -4.194034 -0.699876 -0.683783 19 6 0 -4.928318 0.084693 0.204004 20 6 0 -4.253401 0.938718 1.083667 21 6 0 -2.871807 1.001202 1.068586 22 1 0 -2.364692 1.664422 1.760125 23 1 0 -4.830237 1.543267 1.773445 24 8 0 -6.292179 0.089231 0.292291 25 6 0 -7.027691 -0.762361 -0.585059 26 1 0 -8.076582 -0.595557 -0.351580 27 1 0 -6.842447 -0.506747 -1.631490 28 1 0 -6.779568 -1.813290 -0.415634 29 1 0 -4.685899 -1.370752 -1.373981 30 1 0 -2.257058 -1.240713 -1.388958 31 1 0 -0.193964 1.004483 0.885624 32 1 0 0.010237 -0.181453 -1.761254 33 1 0 -0.056033 -1.541622 -0.637795 34 8 0 -0.584957 1.958740 -1.082895 35 1 0 -1.310754 2.498775 -0.747215 36 8 0 -0.491504 -1.012551 1.770179 37 1 0 0.463106 -1.053413 1.915080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1787772 0.0974773 0.0952122 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.6097787590 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.45D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001688 0.000013 -0.000011 Ang= 0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23369043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 356. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1994 1022. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 356. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-13 for 2734 2728. Error on total polarization charges = 0.02542 SCF Done: E(RB3LYP) = -1012.37349941 A.U. after 13 cycles NFock= 13 Conv=0.10D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005752 -0.000025361 0.000001276 2 6 0.000006826 -0.000033145 -0.000004064 3 6 0.000005677 -0.000014916 -0.000009929 4 6 0.000016636 0.000032964 -0.000035257 5 6 -0.000019496 0.000008641 -0.001064496 6 6 -0.000004787 -0.000056759 -0.000042332 7 6 -0.000061657 0.000082797 0.000029758 8 1 0.000006526 -0.000020589 -0.000001476 9 1 0.000005938 -0.000022348 0.000000900 10 7 -0.000010936 0.000020309 0.000860096 11 8 0.000264752 0.000054320 0.000134808 12 8 -0.000259580 -0.000051491 0.000138469 13 1 -0.000001050 -0.000001354 -0.000000030 14 1 -0.000007376 0.000009836 0.000005114 15 6 0.000210014 -0.000054739 -0.000007495 16 6 -0.000046936 0.000006525 -0.000010568 17 6 -0.000002845 0.000007399 -0.000001493 18 6 -0.000013746 -0.000004633 -0.000004279 19 6 0.000061035 -0.000020232 0.000032352 20 6 0.000014545 0.000002578 0.000007201 21 6 0.000020170 -0.000005894 -0.000001611 22 1 0.000020065 -0.000006983 0.000003162 23 1 0.000011216 -0.000005156 0.000002364 24 8 -0.000080428 0.000023771 -0.000035184 25 6 0.000032431 -0.000007335 0.000001253 26 1 0.000017696 -0.000001239 -0.000003869 27 1 -0.000009123 -0.000014003 -0.000015433 28 1 -0.000003538 0.000014957 0.000016991 29 1 0.000000727 0.000001409 -0.000004342 30 1 -0.000007420 0.000001438 0.000001105 31 1 -0.000038477 0.000005641 -0.000018282 32 1 -0.000041002 -0.000039406 0.000001559 33 1 -0.000018777 0.000059588 -0.000016362 34 8 -0.000028627 0.000011608 0.000045644 35 1 0.000015438 0.000010357 -0.000024609 36 8 -0.000071986 0.000024886 0.000018319 37 1 0.000023847 0.000006559 0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064496 RMS 0.000139627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001133552 RMS 0.000088706 Search for a saddle point. Step number 50 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 32 33 36 38 39 41 43 44 45 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03719 0.00104 0.00146 0.00262 0.00392 Eigenvalues --- 0.00592 0.00674 0.01297 0.01402 0.01483 Eigenvalues --- 0.01591 0.01718 0.01808 0.01901 0.02093 Eigenvalues --- 0.02180 0.02211 0.02284 0.02397 0.02405 Eigenvalues --- 0.02599 0.02603 0.02670 0.02716 0.02860 Eigenvalues --- 0.03129 0.03150 0.03242 0.03680 0.03801 Eigenvalues --- 0.04007 0.04522 0.04858 0.06114 0.07340 Eigenvalues --- 0.07818 0.08404 0.08784 0.08827 0.09029 Eigenvalues --- 0.10167 0.10775 0.10834 0.11083 0.11563 Eigenvalues --- 0.11811 0.11843 0.12111 0.12343 0.12712 Eigenvalues --- 0.13648 0.14737 0.15909 0.17693 0.18215 Eigenvalues --- 0.18574 0.18792 0.19035 0.19174 0.19564 Eigenvalues --- 0.19661 0.20185 0.22199 0.23594 0.23980 Eigenvalues --- 0.25040 0.27124 0.27456 0.29441 0.29724 Eigenvalues --- 0.31378 0.32511 0.32661 0.33051 0.33190 Eigenvalues --- 0.33212 0.33487 0.34002 0.34523 0.34694 Eigenvalues --- 0.34712 0.34921 0.34963 0.35306 0.35314 Eigenvalues --- 0.35634 0.38250 0.38730 0.38955 0.39267 Eigenvalues --- 0.41288 0.42450 0.43162 0.43406 0.44037 Eigenvalues --- 0.45101 0.48006 0.48769 0.49475 0.49524 Eigenvalues --- 0.49996 0.61792 0.91634 1.04417 2.00464 Eigenvectors required to have negative eigenvalues: R20 R21 D12 D8 D16 1 -0.58225 0.50473 -0.20948 -0.20509 -0.20376 D47 D50 D48 D15 D49 1 -0.19719 0.17734 -0.17182 0.15224 0.15197 RFO step: Lambda0=8.240658724D-08 Lambda=-2.66113222D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00313585 RMS(Int)= 0.00000766 Iteration 2 RMS(Cart)= 0.00000839 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85031 0.00001 0.00000 0.00002 0.00002 2.85034 R2 2.85372 -0.00003 0.00000 -0.00002 -0.00002 2.85370 R3 2.06643 -0.00000 0.00000 -0.00002 -0.00002 2.06641 R4 2.05760 0.00001 0.00000 0.00001 0.00001 2.05761 R5 2.64378 0.00000 0.00000 -0.00001 -0.00001 2.64377 R6 2.64940 0.00003 0.00000 0.00009 0.00009 2.64949 R7 2.62052 -0.00000 0.00000 0.00002 0.00002 2.62054 R8 2.04701 -0.00000 0.00000 -0.00002 -0.00002 2.04699 R9 2.62789 0.00004 0.00000 -0.00002 -0.00002 2.62786 R10 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R11 2.63275 0.00004 0.00000 0.00001 0.00001 2.63276 R12 2.75302 0.00113 0.00000 0.00077 0.00077 2.75380 R13 2.61657 -0.00001 0.00000 -0.00001 -0.00001 2.61656 R14 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R15 2.04808 -0.00000 0.00000 -0.00003 -0.00003 2.04805 R16 2.32647 0.00030 0.00000 0.00039 0.00039 2.32687 R17 2.32634 0.00029 0.00000 0.00029 0.00029 2.32663 R18 2.78004 0.00001 0.00000 0.00003 0.00003 2.78006 R19 2.02088 0.00000 0.00000 -0.00000 -0.00000 2.02088 R20 3.90724 0.00002 0.00000 -0.00102 -0.00102 3.90623 R21 3.93007 -0.00004 0.00000 0.00138 0.00138 3.93145 R22 2.63425 0.00000 0.00000 0.00004 0.00004 2.63428 R23 2.65177 -0.00000 0.00000 0.00001 0.00001 2.65179 R24 2.63572 0.00001 0.00000 -0.00001 -0.00001 2.63572 R25 2.04603 -0.00000 0.00000 0.00000 0.00000 2.04603 R26 2.63404 -0.00000 0.00000 -0.00000 -0.00000 2.63404 R27 2.04263 0.00000 0.00000 0.00000 0.00000 2.04264 R28 2.64473 0.00000 0.00000 -0.00001 -0.00001 2.64472 R29 2.58273 0.00003 0.00000 0.00005 0.00005 2.58278 R30 2.61366 -0.00000 0.00000 -0.00000 -0.00000 2.61365 R31 2.04755 0.00000 0.00000 -0.00000 -0.00000 2.04755 R32 2.04863 0.00000 0.00000 -0.00001 -0.00001 2.04863 R33 2.69637 0.00000 0.00000 0.00004 0.00004 2.69641 R34 2.05495 0.00000 0.00000 0.00001 0.00001 2.05496 R35 2.06549 -0.00000 0.00000 0.00001 0.00001 2.06550 R36 2.06553 0.00000 0.00000 -0.00003 -0.00003 2.06550 R37 4.19987 -0.00002 0.00000 0.00126 0.00126 4.20113 R38 1.82346 -0.00000 0.00000 -0.00004 -0.00004 1.82342 R39 1.82625 0.00000 0.00000 -0.00000 -0.00000 1.82624 A1 1.99262 0.00003 0.00000 0.00002 0.00002 1.99264 A2 1.89286 -0.00001 0.00000 -0.00027 -0.00027 1.89259 A3 1.90518 -0.00000 0.00000 0.00021 0.00021 1.90539 A4 1.88436 -0.00001 0.00000 -0.00037 -0.00037 1.88399 A5 1.90128 -0.00001 0.00000 0.00024 0.00024 1.90151 A6 1.88470 0.00000 0.00000 0.00017 0.00017 1.88488 A7 2.10477 -0.00003 0.00000 -0.00004 -0.00004 2.10473 A8 2.10746 0.00003 0.00000 0.00005 0.00005 2.10752 A9 2.07077 0.00000 0.00000 -0.00002 -0.00002 2.07075 A10 2.11591 0.00001 0.00000 0.00006 0.00006 2.11596 A11 2.08776 0.00000 0.00000 -0.00004 -0.00004 2.08772 A12 2.07951 -0.00001 0.00000 -0.00002 -0.00002 2.07950 A13 2.07178 0.00000 0.00000 -0.00008 -0.00008 2.07169 A14 2.11492 -0.00000 0.00000 0.00005 0.00006 2.11497 A15 2.09648 -0.00000 0.00000 0.00003 0.00003 2.09650 A16 2.12083 -0.00002 0.00000 0.00009 0.00009 2.12092 A17 2.08011 0.00001 0.00000 -0.00003 -0.00003 2.08008 A18 2.08225 0.00001 0.00000 -0.00006 -0.00006 2.08219 A19 2.07616 0.00001 0.00000 -0.00004 -0.00004 2.07612 A20 2.09284 -0.00001 0.00000 -0.00001 -0.00001 2.09284 A21 2.11417 -0.00000 0.00000 0.00004 0.00004 2.11422 A22 2.11092 -0.00000 0.00000 -0.00001 -0.00001 2.11091 A23 2.06342 -0.00000 0.00000 0.00027 0.00027 2.06369 A24 2.10884 0.00000 0.00000 -0.00026 -0.00026 2.10858 A25 2.06761 -0.00000 0.00000 -0.00009 -0.00009 2.06752 A26 2.06685 -0.00000 0.00000 -0.00005 -0.00005 2.06681 A27 2.14872 0.00001 0.00000 0.00013 0.00013 2.14885 A28 2.12859 0.00000 0.00000 0.00015 0.00015 2.12873 A29 2.09467 0.00001 0.00000 -0.00012 -0.00012 2.09455 A30 1.60715 -0.00004 0.00000 0.00010 0.00010 1.60725 A31 1.64177 0.00000 0.00000 -0.00040 -0.00040 1.64137 A32 2.05984 -0.00001 0.00000 -0.00003 -0.00003 2.05981 A33 1.65193 0.00002 0.00000 0.00066 0.00066 1.65259 A34 1.60341 0.00001 0.00000 -0.00020 -0.00020 1.60321 A35 1.46201 0.00000 0.00000 -0.00022 -0.00022 1.46179 A36 2.14160 0.00001 0.00000 0.00005 0.00005 2.14166 A37 2.09020 -0.00001 0.00000 -0.00007 -0.00007 2.09014 A38 2.05138 -0.00000 0.00000 0.00001 0.00001 2.05139 A39 2.12487 -0.00000 0.00000 -0.00003 -0.00003 2.12484 A40 2.09653 0.00000 0.00000 -0.00002 -0.00002 2.09652 A41 2.06177 0.00000 0.00000 0.00004 0.00004 2.06182 A42 2.08966 0.00000 0.00000 0.00001 0.00001 2.08967 A43 2.08017 0.00000 0.00000 0.00001 0.00001 2.08018 A44 2.11335 -0.00000 0.00000 -0.00002 -0.00002 2.11334 A45 2.08262 -0.00000 0.00000 0.00002 0.00002 2.08263 A46 2.17572 -0.00001 0.00000 -0.00005 -0.00005 2.17568 A47 2.02484 0.00002 0.00000 0.00003 0.00003 2.02488 A48 2.09721 0.00000 0.00000 -0.00001 -0.00001 2.09721 A49 2.07587 0.00000 0.00000 0.00001 0.00001 2.07589 A50 2.11009 -0.00000 0.00000 -0.00001 -0.00001 2.11009 A51 2.12061 0.00000 0.00000 -0.00001 -0.00001 2.12060 A52 2.08203 -0.00000 0.00000 -0.00001 -0.00001 2.08203 A53 2.08054 -0.00000 0.00000 0.00001 0.00001 2.08055 A54 2.06314 -0.00001 0.00000 0.00001 0.00001 2.06316 A55 1.84797 0.00001 0.00000 0.00000 0.00000 1.84797 A56 1.94093 0.00000 0.00000 -0.00000 -0.00000 1.94093 A57 1.94069 -0.00001 0.00000 -0.00000 -0.00000 1.94069 A58 1.91045 -0.00001 0.00000 -0.00001 -0.00001 1.91043 A59 1.91045 0.00000 0.00000 -0.00001 -0.00001 1.91044 A60 1.91217 0.00000 0.00000 0.00002 0.00002 1.91219 A61 1.77730 -0.00002 0.00000 0.00001 0.00001 1.77730 A62 1.78665 0.00002 0.00000 -0.00009 -0.00009 1.78657 A63 1.53660 0.00002 0.00000 -0.00066 -0.00066 1.53594 A64 3.24892 -0.00004 0.00000 -0.00030 -0.00030 3.24862 A65 2.94006 -0.00001 0.00000 -0.00039 -0.00039 2.93967 D1 2.21520 -0.00004 0.00000 -0.00397 -0.00397 2.21123 D2 -0.94712 -0.00004 0.00000 -0.00427 -0.00427 -0.95139 D3 -1.96647 -0.00004 0.00000 -0.00463 -0.00463 -1.97109 D4 1.15440 -0.00005 0.00000 -0.00492 -0.00492 1.14948 D5 0.08292 -0.00005 0.00000 -0.00446 -0.00446 0.07847 D6 -3.07940 -0.00005 0.00000 -0.00475 -0.00475 -3.08415 D7 -3.04284 -0.00002 0.00000 0.00117 0.00117 -3.04167 D8 0.08485 0.00001 0.00000 0.00050 0.00050 0.08535 D9 1.55099 -0.00001 0.00000 0.00031 0.00031 1.55130 D10 -1.38907 -0.00000 0.00000 0.00070 0.00070 -1.38837 D11 1.13408 -0.00001 0.00000 0.00177 0.00177 1.13585 D12 -2.02141 0.00002 0.00000 0.00110 0.00110 -2.02031 D13 -0.55526 -0.00001 0.00000 0.00091 0.00091 -0.55436 D14 2.78786 0.00000 0.00000 0.00130 0.00130 2.78916 D15 -0.90843 -0.00000 0.00000 0.00164 0.00164 -0.90679 D16 2.21926 0.00003 0.00000 0.00097 0.00097 2.22024 D17 -2.59778 0.00000 0.00000 0.00078 0.00078 -2.59700 D18 0.74535 0.00001 0.00000 0.00117 0.00117 0.74651 D19 3.12272 -0.00000 0.00000 -0.00010 -0.00010 3.12262 D20 -0.02212 -0.00001 0.00000 -0.00019 -0.00019 -0.02231 D21 0.00142 0.00001 0.00000 0.00019 0.00019 0.00161 D22 3.13977 0.00000 0.00000 0.00010 0.00010 3.13987 D23 -3.12653 0.00001 0.00000 0.00015 0.00015 -3.12638 D24 0.01081 0.00002 0.00000 0.00109 0.00109 0.01190 D25 -0.00527 -0.00000 0.00000 -0.00014 -0.00014 -0.00541 D26 3.13207 0.00001 0.00000 0.00080 0.00080 3.13287 D27 0.00300 -0.00001 0.00000 -0.00035 -0.00035 0.00265 D28 3.13934 -0.00000 0.00000 -0.00025 -0.00025 3.13909 D29 -3.13536 -0.00001 0.00000 -0.00026 -0.00026 -3.13562 D30 0.00098 0.00000 0.00000 -0.00016 -0.00016 0.00082 D31 -0.00377 0.00002 0.00000 0.00047 0.00047 -0.00330 D32 3.13801 0.00002 0.00000 0.00057 0.00057 3.13858 D33 -3.14017 0.00001 0.00000 0.00037 0.00037 -3.13980 D34 0.00161 0.00001 0.00000 0.00047 0.00047 0.00208 D35 0.00003 -0.00001 0.00000 -0.00043 -0.00043 -0.00039 D36 -3.13644 -0.00001 0.00000 -0.00038 -0.00038 -3.13682 D37 3.14144 -0.00001 0.00000 -0.00052 -0.00052 3.14091 D38 0.00496 -0.00002 0.00000 -0.00047 -0.00047 0.00448 D39 0.02629 -0.00007 0.00000 0.00368 0.00368 0.02997 D40 -3.11521 -0.00006 0.00000 0.00370 0.00370 -3.11151 D41 -3.11512 -0.00006 0.00000 0.00377 0.00377 -3.11135 D42 0.02657 -0.00006 0.00000 0.00379 0.00379 0.03036 D43 0.00456 0.00000 0.00000 0.00026 0.00026 0.00481 D44 -3.13267 -0.00001 0.00000 -0.00071 -0.00071 -3.13338 D45 3.14097 0.00001 0.00000 0.00021 0.00021 3.14118 D46 0.00374 -0.00000 0.00000 -0.00076 -0.00076 0.00298 D47 -0.01357 0.00001 0.00000 -0.00184 -0.00184 -0.01541 D48 3.12926 0.00000 0.00000 -0.00152 -0.00152 3.12775 D49 -3.14153 -0.00002 0.00000 -0.00119 -0.00119 3.14047 D50 0.00130 -0.00003 0.00000 -0.00086 -0.00086 0.00044 D51 1.65107 -0.00003 0.00000 -0.00128 -0.00128 1.64979 D52 -1.48928 -0.00003 0.00000 -0.00096 -0.00096 -1.49024 D53 -1.68854 -0.00000 0.00000 -0.00126 -0.00126 -1.68979 D54 1.45430 -0.00001 0.00000 -0.00093 -0.00093 1.45336 D55 2.86785 -0.00002 0.00000 -0.01052 -0.01052 2.85732 D56 0.73329 -0.00002 0.00000 -0.01074 -0.01074 0.72255 D57 -1.32143 -0.00001 0.00000 -0.01065 -0.01065 -1.33209 D58 1.01628 -0.00000 0.00000 0.00153 0.00153 1.01780 D59 -3.13367 0.00000 0.00000 0.00162 0.00162 -3.13205 D60 -3.13485 -0.00000 0.00000 0.00036 0.00036 -3.13449 D61 0.00245 -0.00000 0.00000 0.00014 0.00014 0.00259 D62 0.00553 0.00000 0.00000 0.00004 0.00004 0.00557 D63 -3.14036 0.00000 0.00000 -0.00017 -0.00017 -3.14054 D64 3.13306 0.00000 0.00000 -0.00026 -0.00026 3.13280 D65 -0.00944 -0.00000 0.00000 -0.00051 -0.00051 -0.00995 D66 -0.00735 -0.00000 0.00000 0.00005 0.00005 -0.00730 D67 3.13333 -0.00001 0.00000 -0.00020 -0.00020 3.13313 D68 -0.00076 -0.00000 0.00000 -0.00010 -0.00010 -0.00086 D69 3.14069 -0.00000 0.00000 -0.00023 -0.00023 3.14046 D70 -3.13814 0.00000 0.00000 0.00011 0.00011 -3.13803 D71 0.00331 0.00000 0.00000 -0.00002 -0.00002 0.00330 D72 -0.00240 -0.00000 0.00000 0.00007 0.00007 -0.00233 D73 3.14111 -0.00000 0.00000 -0.00032 -0.00032 3.14079 D74 3.13934 -0.00000 0.00000 0.00020 0.00020 3.13953 D75 -0.00034 -0.00000 0.00000 -0.00019 -0.00019 -0.00053 D76 0.00061 0.00000 0.00000 0.00002 0.00002 0.00063 D77 -3.13798 0.00000 0.00000 0.00010 0.00010 -3.13788 D78 3.14045 0.00000 0.00000 0.00037 0.00037 3.14082 D79 0.00186 0.00000 0.00000 0.00045 0.00045 0.00231 D80 -0.00403 0.00002 0.00000 0.00305 0.00305 -0.00098 D81 3.13942 0.00001 0.00000 0.00268 0.00268 -3.14109 D82 0.00440 0.00000 0.00000 -0.00008 -0.00008 0.00432 D83 -3.13628 0.00001 0.00000 0.00017 0.00017 -3.13611 D84 -3.14026 -0.00000 0.00000 -0.00016 -0.00016 -3.14042 D85 0.00225 0.00000 0.00000 0.00009 0.00009 0.00234 D86 -3.13427 -0.00003 0.00000 -0.00403 -0.00403 -3.13830 D87 -1.06062 -0.00003 0.00000 -0.00404 -0.00404 -1.06467 D88 1.07539 -0.00004 0.00000 -0.00401 -0.00401 1.07137 D89 -2.10771 0.00001 0.00000 -0.00140 -0.00140 -2.10911 Item Value Threshold Converged? Maximum Force 0.001134 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012896 0.001800 NO RMS Displacement 0.003136 0.001200 NO Predicted change in Energy=-1.289355D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047090 0.024369 -0.027269 2 6 0 0.072930 0.001497 1.480669 3 6 0 1.196169 0.455202 2.180489 4 6 0 1.225713 0.460982 3.566891 5 6 0 0.111570 0.001215 4.260495 6 6 0 -1.023242 -0.456582 3.594451 7 6 0 -1.035915 -0.450644 2.209896 8 1 0 -1.905608 -0.792927 1.661208 9 1 0 -1.876072 -0.803949 4.159407 10 7 0 0.132764 -0.000893 5.717585 11 8 0 1.130751 0.437155 6.290555 12 8 0 -0.848402 -0.440880 6.317236 13 1 0 2.094286 0.809337 4.106265 14 1 0 2.062223 0.806523 1.632872 15 6 0 -0.297194 -1.302881 -0.659974 16 6 0 -0.250255 -1.507097 -2.116121 17 6 0 0.095021 -0.493097 -3.008215 18 6 0 0.125002 -0.706776 -4.386186 19 6 0 -0.195585 -1.963019 -4.898008 20 6 0 -0.540971 -2.994298 -4.017190 21 6 0 -0.563510 -2.765002 -2.653429 22 1 0 -0.828271 -3.576308 -1.984901 23 1 0 -0.785663 -3.969277 -4.421607 24 8 0 -0.199714 -2.282967 -6.226773 25 6 0 0.146015 -1.266339 -7.166413 26 1 0 0.075276 -1.730991 -8.147031 27 1 0 -0.548755 -0.424340 -7.111467 28 1 0 1.166584 -0.909785 -7.005175 29 1 0 0.397618 0.109404 -5.040337 30 1 0 0.345382 0.493446 -2.639002 31 1 0 -0.572793 -2.133139 -0.044883 32 1 0 -0.700033 0.755010 -0.349312 33 1 0 1.017941 0.350881 -0.396605 34 8 0 -2.321244 -0.885915 -0.613070 35 1 0 -2.672299 -1.539838 -1.229678 36 8 0 1.617652 -2.080379 -0.421090 37 1 0 1.746308 -2.023403 0.535018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508333 0.000000 3 C 2.525906 1.399023 0.000000 4 C 3.807594 2.427418 1.386728 0.000000 5 C 4.288311 2.780094 2.389326 1.390606 0.000000 6 C 3.807070 2.424769 2.785036 2.429091 1.393195 7 C 2.530503 1.402049 2.409071 2.790601 2.392876 8 H 2.707759 2.139700 3.383563 3.874156 3.384665 9 H 4.681124 3.409250 3.865261 3.401792 2.146912 10 N 5.745548 4.237339 3.721545 2.456288 1.457246 11 O 6.423365 4.944066 4.110626 2.725423 2.312989 12 O 6.424259 4.943372 4.700628 3.560857 2.312396 13 H 4.679027 3.410607 2.154214 1.080136 2.146627 14 H 2.725545 2.151400 1.083218 2.135317 3.370159 15 C 1.510112 2.533918 3.659128 4.826680 5.106737 16 C 2.607125 3.913719 4.940002 6.192611 6.562556 17 C 3.025906 4.516103 5.388363 6.739492 7.285517 18 C 4.420498 5.909683 6.754171 8.113363 8.675628 19 C 5.266184 6.679741 7.608541 8.919102 9.371805 20 C 5.037622 6.291114 7.302598 8.519296 8.827172 21 C 3.879451 5.014912 6.069016 7.231920 7.477301 22 H 4.190878 5.061919 6.140188 7.165260 7.258577 23 H 5.996073 7.165269 8.190931 9.353551 9.588989 24 O 6.619559 8.043492 8.951431 10.270197 10.737652 25 C 7.255556 8.739838 9.561962 10.924889 11.497047 26 H 8.307383 9.782337 10.615720 11.972644 12.527910 27 H 7.123358 8.625116 9.495199 10.860933 11.399063 28 H 7.128610 8.604421 9.286576 10.660726 11.351576 29 H 5.026027 6.529976 7.273073 8.654116 9.305858 30 H 2.670236 4.157876 4.894160 6.268106 6.920984 31 H 2.244862 2.702024 3.844609 4.796769 4.853874 32 H 1.093499 2.124637 3.175746 4.373968 4.741015 33 H 1.088839 2.130557 2.585355 3.970464 4.757347 34 O 2.603994 3.302016 4.687725 5.645096 5.518806 35 H 3.359703 4.154271 5.529419 6.496525 6.345610 36 O 2.655508 3.215130 3.657190 4.745116 5.340277 37 H 2.719721 2.791894 3.025511 3.954168 4.544296 6 7 8 9 10 6 C 0.000000 7 C 1.384625 0.000000 8 H 2.151540 1.083781 0.000000 9 H 1.080351 2.152041 2.498398 0.000000 10 N 2.460021 3.724509 4.608304 2.666128 0.000000 11 O 3.564748 4.704722 5.671281 3.888845 1.231324 12 O 2.728438 4.111629 4.787506 2.417467 1.231201 13 H 3.403452 3.870649 4.954261 4.285937 2.664656 14 H 3.868246 3.392917 4.278169 4.948452 4.589076 15 C 4.398124 3.083532 2.869657 5.095902 6.523288 16 C 5.857620 4.521922 4.185504 6.520732 7.986382 17 C 6.696793 5.339429 5.088804 7.440205 8.739752 18 C 8.066699 6.702361 6.379795 8.777295 10.128402 19 C 8.664653 7.315445 6.878707 9.284624 10.800396 20 C 8.038013 6.744757 6.241192 8.569531 10.206872 21 C 6.676538 5.406602 4.930152 7.209944 8.843018 22 H 6.395301 5.235381 4.711898 6.821759 8.546079 23 H 8.755150 7.511340 6.952993 9.210977 10.926792 24 O 10.023488 8.673755 8.206737 10.624049 12.164953 25 C 10.854449 9.485647 9.075251 11.514202 12.946000 26 H 11.861418 10.494759 10.050145 12.494622 13.972262 27 H 10.716476 9.334122 8.884635 11.355108 12.854118 28 H 10.832950 9.485744 9.195554 11.572245 12.797011 29 H 8.769193 7.411785 7.143512 9.520461 10.761747 30 H 6.452257 5.129435 5.021307 7.268870 8.373896 31 H 4.032182 2.851192 2.546234 4.597971 6.184684 32 H 4.138319 2.848854 2.809219 4.913448 6.170266 33 H 4.554882 3.413885 3.753669 5.519618 6.187939 34 O 4.424067 3.132199 2.313815 4.793896 6.847088 35 H 5.212010 3.961662 3.082680 5.497067 7.648607 36 O 5.073028 4.076707 4.290322 5.900537 6.649247 37 H 4.414235 3.608262 4.014831 5.267343 5.792501 11 12 13 14 15 11 O 0.000000 12 O 2.165341 0.000000 13 H 2.416204 3.887266 0.000000 14 H 4.764251 5.654292 2.473603 0.000000 15 C 7.305929 7.051831 5.735649 3.908142 0.000000 16 C 8.738392 8.521508 7.041365 4.975473 1.471146 17 C 9.402406 9.373196 7.503947 5.205630 2.514721 18 C 10.784847 10.750882 8.848639 6.501689 3.797137 19 C 11.519720 11.336876 9.695690 7.444491 4.290343 20 C 10.991775 10.649639 9.348943 7.290134 3.767124 21 C 9.649828 9.271221 8.095260 6.166250 2.486481 22 H 9.403660 8.874502 8.054658 6.375927 2.684390 23 H 11.740515 11.303816 10.190871 8.220428 4.636610 24 O 12.878381 12.695126 11.027078 8.742730 5.653258 25 C 13.600058 13.545443 11.626584 9.240997 6.521620 26 H 14.637581 14.551033 12.675682 10.297253 7.508531 27 H 13.534294 13.432056 11.590735 9.208458 6.515895 28 H 13.363831 13.482087 11.281849 8.852329 6.523707 29 H 11.359314 11.438961 9.328929 6.912930 4.654556 30 H 8.964205 9.083627 6.975463 4.614593 2.748863 31 H 7.046009 6.589101 5.744867 4.289497 1.069402 32 H 6.894972 6.774587 5.259595 3.400260 2.119836 33 H 6.688668 7.013257 4.652369 2.327425 2.129289 34 O 7.831144 7.099046 6.681535 5.208012 2.067085 35 H 8.655957 7.841570 7.530686 6.009601 2.453943 36 O 7.184792 7.360327 5.392085 3.570799 2.080433 37 H 6.289632 6.532300 4.571576 3.051814 2.474481 16 17 18 19 20 16 C 0.000000 17 C 1.394003 0.000000 18 C 2.436089 1.394763 0.000000 19 C 2.819530 2.411730 1.393874 0.000000 20 C 2.431121 2.771015 2.410900 1.399524 0.000000 21 C 1.403266 2.391880 2.777192 2.411779 1.383086 22 H 2.152431 3.377253 3.861233 3.389570 2.133418 23 H 3.415298 3.854492 3.387400 2.144812 1.083518 24 O 4.183538 3.694539 2.444908 1.366748 2.346211 25 C 5.071533 4.229789 2.836056 2.397440 3.657239 26 H 6.043838 5.285849 3.898133 3.268540 4.362487 27 H 5.120054 4.154016 2.821502 2.718762 4.022350 28 H 5.125141 4.159034 2.825811 2.721206 4.023555 29 H 3.403506 2.141049 1.080917 2.160344 3.400110 30 H 2.151827 1.082712 2.131139 3.380824 3.853490 31 H 2.187689 3.452108 4.622591 4.870734 4.064705 32 H 2.905347 3.042967 4.371939 5.322855 5.247470 33 H 2.831455 2.895615 4.222883 5.204749 5.170016 34 O 2.633254 3.424816 4.500291 4.902986 4.382087 35 H 2.579370 3.452089 4.299120 4.446328 3.798452 36 O 2.586669 3.395745 4.453850 4.831604 4.292649 37 H 3.358775 4.197986 5.346064 5.769954 5.186220 21 22 23 24 25 21 C 0.000000 22 H 1.084088 0.000000 23 H 2.150833 2.468557 0.000000 24 O 3.624016 4.478983 2.538819 0.000000 25 C 4.807956 5.756150 3.963314 1.426879 0.000000 26 H 5.626445 6.495647 4.430567 2.016851 1.087436 27 H 5.035178 6.024509 4.456237 2.087823 1.093017 28 H 5.037137 6.024362 4.454950 2.087656 1.093018 29 H 3.857889 4.941960 4.291692 2.736398 2.544832 30 H 3.382865 4.285815 4.936885 4.569212 4.861485 31 H 2.683999 2.431394 4.751045 6.194950 7.210008 32 H 4.209285 4.631621 6.237772 6.635071 7.160622 33 H 4.159684 4.621039 6.173929 6.512350 7.014696 34 O 3.283849 3.368843 5.135181 6.161680 7.012731 35 H 2.824019 2.849213 4.432829 5.624666 6.577425 36 O 3.195233 3.265861 5.034679 6.086856 6.951817 37 H 4.006423 3.923004 5.896222 7.041036 7.902286 26 27 28 29 30 26 H 0.000000 27 H 1.780208 0.000000 28 H 1.780215 1.785872 0.000000 29 H 3.625259 2.338821 2.343212 0.000000 30 H 5.946381 4.652392 4.659066 2.432411 0.000000 31 H 8.137968 7.270295 7.277891 5.561048 3.804136 32 H 8.221053 6.865893 7.110296 4.860798 2.530610 33 H 8.080341 6.938651 6.729382 4.691201 2.345423 34 O 7.950976 6.751588 7.281794 5.289949 3.621869 35 H 7.445500 6.352103 6.963501 5.163866 3.902158 36 O 7.886137 7.224744 6.702531 5.255575 3.628000 37 H 8.846232 8.142055 7.644000 6.119838 4.286203 31 32 33 34 35 31 H 0.000000 32 H 2.906935 0.000000 33 H 2.970606 1.765500 0.000000 34 O 2.221595 2.321751 3.567447 0.000000 35 H 2.482674 3.151381 4.229267 0.964914 0.000000 36 O 2.223143 3.662819 2.504252 4.120498 4.398827 37 H 2.393023 3.806075 2.652483 4.376867 4.782476 36 37 36 O 0.000000 37 H 0.966407 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.221079 -0.489445 -0.736994 2 6 0 1.701541 -0.344965 -0.487143 3 6 0 2.502890 -1.473690 -0.284451 4 6 0 3.868919 -1.357704 -0.075817 5 6 0 4.437825 -0.088822 -0.067543 6 6 0 3.668650 1.055563 -0.266909 7 6 0 2.306996 0.919583 -0.478080 8 1 0 1.681392 1.788885 -0.643960 9 1 0 4.138413 2.028408 -0.259684 10 7 0 5.871774 0.045454 0.154547 11 8 0 6.541886 -0.977724 0.296734 12 8 0 6.355612 1.177007 0.191200 13 1 0 4.486395 -2.229623 0.082855 14 1 0 2.051271 -2.458269 -0.286749 15 6 0 -0.645200 0.330274 0.189321 16 6 0 -2.112547 0.225037 0.179961 17 6 0 -2.801706 -0.618530 -0.689925 18 6 0 -4.194295 -0.696312 -0.687203 19 6 0 -4.928438 0.083932 0.204504 20 6 0 -4.253419 0.933942 1.087963 21 6 0 -2.871845 0.996784 1.072724 22 1 0 -2.364624 1.656718 1.767318 23 1 0 -4.830145 1.535061 1.780822 24 8 0 -6.292317 0.088071 0.292913 25 6 0 -7.027782 -0.762015 -0.585967 26 1 0 -8.076527 -0.598908 -0.349225 27 1 0 -6.845839 -0.501782 -1.631846 28 1 0 -6.776478 -1.812928 -0.421298 29 1 0 -4.686282 -1.363888 -1.380508 30 1 0 -2.257418 -1.233433 -1.395552 31 1 0 -0.194212 1.002566 0.888072 32 1 0 0.010949 -0.173312 -1.762492 33 1 0 -0.056418 -1.538282 -0.644768 34 8 0 -0.584919 1.963275 -1.076584 35 1 0 -1.317025 2.497488 -0.745381 36 8 0 -0.490948 -1.018199 1.766036 37 1 0 0.463610 -1.058103 1.911531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1786711 0.0974688 0.0952064 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.5572975595 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.47D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001377 -0.000006 0.000015 Ang= -0.16 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23419308. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 489. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2295 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1249. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-13 for 2736 2730. Error on total polarization charges = 0.02542 SCF Done: E(RB3LYP) = -1012.37350215 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028199 0.000024910 0.000000135 2 6 -0.000001018 -0.000003258 -0.000007516 3 6 0.000015645 -0.000034651 -0.000004147 4 6 -0.000018874 0.000060388 -0.000015625 5 6 -0.000019940 0.000001954 -0.000863413 6 6 0.000013629 -0.000048560 -0.000012333 7 6 -0.000021019 0.000022695 -0.000002801 8 1 0.000009462 -0.000009135 -0.000001834 9 1 0.000000288 -0.000014812 -0.000000563 10 7 0.000040504 0.000013637 0.000860575 11 8 0.000000663 -0.000067247 0.000005933 12 8 -0.000042451 0.000059292 0.000028311 13 1 -0.000004060 0.000009354 -0.000000158 14 1 -0.000002476 0.000005644 0.000002474 15 6 0.000134274 -0.000034872 0.000028946 16 6 -0.000047799 0.000012302 0.000000396 17 6 -0.000001887 -0.000001605 0.000006313 18 6 -0.000002874 0.000000512 0.000000527 19 6 0.000028131 -0.000007229 0.000001725 20 6 0.000013344 -0.000000112 0.000000789 21 6 0.000019228 -0.000007872 0.000000555 22 1 0.000009994 -0.000002750 -0.000000734 23 1 0.000008431 -0.000004038 0.000001706 24 8 -0.000035269 0.000014652 -0.000010786 25 6 0.000017527 -0.000010937 0.000002286 26 1 0.000007882 -0.000000064 -0.000000612 27 1 -0.000003416 -0.000008973 -0.000005678 28 1 0.000001073 0.000010389 0.000010480 29 1 -0.000000853 0.000000856 -0.000001749 30 1 -0.000005349 0.000001746 0.000000924 31 1 -0.000005686 -0.000005687 -0.000023895 32 1 -0.000015802 -0.000021338 -0.000009333 33 1 -0.000017262 0.000026316 0.000002105 34 8 -0.000013441 0.000010463 0.000000241 35 1 0.000002268 -0.000010595 -0.000006280 36 8 -0.000060484 0.000010750 0.000019140 37 1 0.000025815 0.000007876 -0.000006102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000863413 RMS 0.000117972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000895029 RMS 0.000065761 Search for a saddle point. Step number 51 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 32 33 36 38 39 41 43 44 45 46 47 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03733 0.00110 0.00122 0.00283 0.00430 Eigenvalues --- 0.00589 0.00652 0.01296 0.01403 0.01481 Eigenvalues --- 0.01591 0.01719 0.01810 0.01901 0.02093 Eigenvalues --- 0.02177 0.02212 0.02288 0.02386 0.02405 Eigenvalues --- 0.02598 0.02604 0.02664 0.02716 0.02859 Eigenvalues --- 0.03127 0.03150 0.03228 0.03675 0.03785 Eigenvalues --- 0.04006 0.04523 0.04857 0.06118 0.07340 Eigenvalues --- 0.07815 0.08399 0.08784 0.08827 0.09027 Eigenvalues --- 0.10168 0.10775 0.10834 0.11083 0.11562 Eigenvalues --- 0.11811 0.11843 0.12112 0.12344 0.12712 Eigenvalues --- 0.13648 0.14738 0.15911 0.17693 0.18215 Eigenvalues --- 0.18574 0.18791 0.19035 0.19174 0.19563 Eigenvalues --- 0.19660 0.20183 0.22197 0.23594 0.23980 Eigenvalues --- 0.25044 0.27123 0.27455 0.29442 0.29722 Eigenvalues --- 0.31378 0.32510 0.32659 0.33051 0.33188 Eigenvalues --- 0.33211 0.33487 0.34002 0.34523 0.34695 Eigenvalues --- 0.34712 0.34920 0.34963 0.35306 0.35314 Eigenvalues --- 0.35633 0.38248 0.38729 0.38961 0.39266 Eigenvalues --- 0.41288 0.42452 0.43190 0.43406 0.44036 Eigenvalues --- 0.45093 0.48005 0.48768 0.49476 0.49524 Eigenvalues --- 0.50064 0.61758 0.91637 1.04414 1.99980 Eigenvectors required to have negative eigenvalues: R20 R21 D12 D8 D16 1 -0.58215 0.50337 -0.21075 -0.20521 -0.20455 D47 D50 D48 D49 D15 1 -0.19728 0.17607 -0.17224 0.15103 0.15055 RFO step: Lambda0=2.113553790D-08 Lambda=-8.95833401D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120673 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85034 -0.00001 0.00000 -0.00002 -0.00002 2.85031 R2 2.85370 -0.00001 0.00000 -0.00001 -0.00001 2.85369 R3 2.06641 -0.00000 0.00000 -0.00003 -0.00003 2.06639 R4 2.05761 -0.00001 0.00000 -0.00000 -0.00000 2.05760 R5 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R6 2.64949 -0.00000 0.00000 -0.00001 -0.00001 2.64948 R7 2.62054 0.00000 0.00000 0.00002 0.00002 2.62056 R8 2.04699 0.00000 0.00000 -0.00000 -0.00000 2.04698 R9 2.62786 0.00002 0.00000 -0.00005 -0.00005 2.62781 R10 2.04116 0.00000 0.00000 0.00000 0.00000 2.04117 R11 2.63276 0.00001 0.00000 -0.00007 -0.00007 2.63269 R12 2.75380 0.00090 0.00000 0.00053 0.00053 2.75433 R13 2.61656 0.00000 0.00000 0.00003 0.00003 2.61659 R14 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R15 2.04805 -0.00001 0.00000 -0.00004 -0.00004 2.04801 R16 2.32687 -0.00002 0.00000 -0.00017 -0.00017 2.32670 R17 2.32663 0.00002 0.00000 -0.00014 -0.00014 2.32649 R18 2.78006 -0.00001 0.00000 -0.00004 -0.00004 2.78002 R19 2.02088 0.00000 0.00000 -0.00002 -0.00002 2.02085 R20 3.90623 0.00002 0.00000 -0.00017 -0.00017 3.90606 R21 3.93145 -0.00003 0.00000 0.00067 0.00067 3.93212 R22 2.63428 -0.00001 0.00000 0.00000 0.00000 2.63429 R23 2.65179 0.00000 0.00000 0.00001 0.00001 2.65180 R24 2.63572 0.00000 0.00000 -0.00001 -0.00001 2.63571 R25 2.04603 0.00000 0.00000 0.00000 0.00000 2.04603 R26 2.63404 0.00000 0.00000 0.00001 0.00001 2.63405 R27 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 R28 2.64472 0.00000 0.00000 -0.00000 -0.00000 2.64472 R29 2.58278 0.00000 0.00000 -0.00006 -0.00006 2.58272 R30 2.61365 0.00000 0.00000 0.00000 0.00000 2.61366 R31 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R32 2.04863 -0.00000 0.00000 -0.00001 -0.00001 2.04862 R33 2.69641 -0.00001 0.00000 -0.00000 -0.00000 2.69641 R34 2.05496 0.00000 0.00000 -0.00001 -0.00001 2.05495 R35 2.06550 -0.00000 0.00000 0.00001 0.00001 2.06551 R36 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R37 4.20113 -0.00002 0.00000 -0.00004 -0.00004 4.20109 R38 1.82342 0.00001 0.00000 -0.00001 -0.00001 1.82341 R39 1.82624 -0.00000 0.00000 -0.00001 -0.00001 1.82623 A1 1.99264 -0.00002 0.00000 -0.00009 -0.00009 1.99255 A2 1.89259 0.00001 0.00000 0.00006 0.00006 1.89265 A3 1.90539 0.00000 0.00000 0.00004 0.00004 1.90543 A4 1.88399 0.00000 0.00000 -0.00010 -0.00010 1.88389 A5 1.90151 0.00001 0.00000 0.00008 0.00008 1.90160 A6 1.88488 -0.00000 0.00000 0.00001 0.00001 1.88489 A7 2.10473 0.00000 0.00000 -0.00001 -0.00001 2.10472 A8 2.10752 -0.00001 0.00000 0.00001 0.00001 2.10753 A9 2.07075 0.00000 0.00000 0.00000 0.00000 2.07075 A10 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A11 2.08772 0.00000 0.00000 0.00002 0.00002 2.08774 A12 2.07950 -0.00000 0.00000 -0.00002 -0.00002 2.07948 A13 2.07169 0.00000 0.00000 -0.00004 -0.00004 2.07166 A14 2.11497 -0.00000 0.00000 0.00000 0.00000 2.11498 A15 2.09650 -0.00000 0.00000 0.00003 0.00003 2.09654 A16 2.12092 -0.00001 0.00000 0.00007 0.00007 2.12099 A17 2.08008 0.00001 0.00000 -0.00003 -0.00003 2.08005 A18 2.08219 0.00001 0.00000 -0.00004 -0.00004 2.08214 A19 2.07612 0.00000 0.00000 -0.00003 -0.00003 2.07609 A20 2.09284 -0.00000 0.00000 0.00003 0.00003 2.09287 A21 2.11422 -0.00000 0.00000 0.00000 0.00000 2.11422 A22 2.11091 0.00000 0.00000 -0.00000 -0.00000 2.11091 A23 2.06369 -0.00001 0.00000 0.00012 0.00012 2.06381 A24 2.10858 0.00000 0.00000 -0.00012 -0.00012 2.10846 A25 2.06752 0.00001 0.00000 -0.00003 -0.00003 2.06749 A26 2.06681 0.00002 0.00000 -0.00003 -0.00003 2.06677 A27 2.14885 -0.00003 0.00000 0.00007 0.00007 2.14892 A28 2.12873 -0.00000 0.00000 -0.00002 -0.00002 2.12871 A29 2.09455 0.00001 0.00000 0.00006 0.00006 2.09461 A30 1.60725 -0.00001 0.00000 0.00023 0.00023 1.60747 A31 1.64137 0.00000 0.00000 0.00007 0.00007 1.64144 A32 2.05981 -0.00001 0.00000 -0.00005 -0.00005 2.05977 A33 1.65259 -0.00001 0.00000 0.00012 0.00012 1.65271 A34 1.60321 0.00001 0.00000 -0.00007 -0.00007 1.60314 A35 1.46179 0.00000 0.00000 -0.00003 -0.00003 1.46176 A36 2.14166 -0.00001 0.00000 -0.00002 -0.00002 2.14163 A37 2.09014 0.00001 0.00000 0.00002 0.00002 2.09016 A38 2.05139 0.00000 0.00000 0.00001 0.00001 2.05140 A39 2.12484 0.00000 0.00000 0.00001 0.00001 2.12485 A40 2.09652 -0.00000 0.00000 -0.00001 -0.00001 2.09651 A41 2.06182 0.00000 0.00000 -0.00000 -0.00000 2.06181 A42 2.08967 0.00000 0.00000 -0.00001 -0.00001 2.08966 A43 2.08018 0.00000 0.00000 0.00001 0.00001 2.08019 A44 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A45 2.08263 -0.00000 0.00000 0.00001 0.00001 2.08264 A46 2.17568 -0.00000 0.00000 0.00001 0.00001 2.17568 A47 2.02488 0.00001 0.00000 -0.00001 -0.00001 2.02486 A48 2.09721 0.00000 0.00000 0.00001 0.00001 2.09721 A49 2.07589 0.00000 0.00000 -0.00000 -0.00000 2.07589 A50 2.11009 -0.00000 0.00000 -0.00000 -0.00000 2.11008 A51 2.12060 -0.00000 0.00000 -0.00001 -0.00001 2.12059 A52 2.08203 0.00000 0.00000 0.00001 0.00001 2.08204 A53 2.08055 -0.00000 0.00000 0.00000 0.00000 2.08056 A54 2.06316 -0.00001 0.00000 0.00000 0.00000 2.06316 A55 1.84797 0.00000 0.00000 -0.00000 -0.00000 1.84797 A56 1.94093 -0.00000 0.00000 -0.00001 -0.00001 1.94091 A57 1.94069 -0.00000 0.00000 -0.00000 -0.00000 1.94068 A58 1.91043 -0.00000 0.00000 -0.00001 -0.00001 1.91042 A59 1.91044 0.00000 0.00000 0.00004 0.00004 1.91048 A60 1.91219 0.00000 0.00000 -0.00001 -0.00001 1.91218 A61 1.77730 -0.00000 0.00000 -0.00011 -0.00011 1.77720 A62 1.78657 0.00002 0.00000 0.00022 0.00022 1.78679 A63 1.53594 0.00002 0.00000 0.00179 0.00179 1.53773 A64 3.24862 -0.00000 0.00000 0.00029 0.00029 3.24891 A65 2.93967 0.00000 0.00000 -0.00024 -0.00024 2.93943 D1 2.21123 -0.00002 0.00000 0.00018 0.00018 2.21141 D2 -0.95139 -0.00002 0.00000 0.00032 0.00032 -0.95106 D3 -1.97109 -0.00003 0.00000 0.00004 0.00004 -1.97105 D4 1.14948 -0.00002 0.00000 0.00018 0.00018 1.14966 D5 0.07847 -0.00002 0.00000 0.00011 0.00011 0.07858 D6 -3.08415 -0.00002 0.00000 0.00025 0.00025 -3.08390 D7 -3.04167 -0.00001 0.00000 -0.00005 -0.00005 -3.04172 D8 0.08535 0.00001 0.00000 -0.00042 -0.00042 0.08493 D9 1.55130 0.00001 0.00000 -0.00033 -0.00033 1.55097 D10 -1.38837 0.00001 0.00000 -0.00008 -0.00008 -1.38845 D11 1.13585 -0.00001 0.00000 0.00000 0.00000 1.13586 D12 -2.02031 0.00000 0.00000 -0.00037 -0.00037 -2.02068 D13 -0.55436 0.00000 0.00000 -0.00028 -0.00028 -0.55464 D14 2.78916 -0.00000 0.00000 -0.00003 -0.00003 2.78912 D15 -0.90679 -0.00001 0.00000 0.00000 0.00000 -0.90679 D16 2.22024 0.00001 0.00000 -0.00038 -0.00038 2.21986 D17 -2.59700 0.00000 0.00000 -0.00028 -0.00028 -2.59728 D18 0.74651 0.00000 0.00000 -0.00004 -0.00004 0.74648 D19 3.12262 -0.00000 0.00000 -0.00021 -0.00021 3.12241 D20 -0.02231 -0.00000 0.00000 0.00008 0.00008 -0.02224 D21 0.00161 -0.00001 0.00000 -0.00035 -0.00035 0.00126 D22 3.13987 -0.00000 0.00000 -0.00006 -0.00006 3.13980 D23 -3.12638 0.00000 0.00000 0.00006 0.00006 -3.12632 D24 0.01190 0.00001 0.00000 0.00011 0.00011 0.01201 D25 -0.00541 0.00001 0.00000 0.00020 0.00020 -0.00522 D26 3.13287 0.00001 0.00000 0.00025 0.00025 3.13312 D27 0.00265 0.00000 0.00000 0.00034 0.00034 0.00299 D28 3.13909 0.00000 0.00000 0.00029 0.00029 3.13939 D29 -3.13562 -0.00000 0.00000 0.00005 0.00005 -3.13557 D30 0.00082 0.00000 0.00000 0.00001 0.00001 0.00083 D31 -0.00330 0.00000 0.00000 -0.00018 -0.00018 -0.00348 D32 3.13858 0.00000 0.00000 -0.00022 -0.00022 3.13836 D33 -3.13980 0.00000 0.00000 -0.00013 -0.00013 -3.13993 D34 0.00208 0.00000 0.00000 -0.00017 -0.00017 0.00191 D35 -0.00039 -0.00000 0.00000 0.00004 0.00004 -0.00036 D36 -3.13682 -0.00001 0.00000 -0.00002 -0.00002 -3.13685 D37 3.14091 -0.00000 0.00000 0.00007 0.00007 3.14099 D38 0.00448 -0.00001 0.00000 0.00001 0.00001 0.00450 D39 0.02997 -0.00007 0.00000 -0.00052 -0.00052 0.02944 D40 -3.11151 -0.00007 0.00000 -0.00056 -0.00056 -3.11207 D41 -3.11135 -0.00007 0.00000 -0.00056 -0.00056 -3.11190 D42 0.03036 -0.00007 0.00000 -0.00059 -0.00059 0.02977 D43 0.00481 -0.00000 0.00000 -0.00005 -0.00005 0.00477 D44 -3.13338 -0.00000 0.00000 -0.00010 -0.00010 -3.13348 D45 3.14118 0.00000 0.00000 0.00002 0.00002 3.14119 D46 0.00298 0.00000 0.00000 -0.00003 -0.00003 0.00295 D47 -0.01541 0.00001 0.00000 -0.00079 -0.00079 -0.01621 D48 3.12775 0.00000 0.00000 -0.00081 -0.00081 3.12694 D49 3.14047 -0.00001 0.00000 -0.00042 -0.00042 3.14005 D50 0.00044 -0.00001 0.00000 -0.00044 -0.00044 0.00000 D51 1.64979 -0.00001 0.00000 -0.00045 -0.00045 1.64933 D52 -1.49024 -0.00001 0.00000 -0.00047 -0.00047 -1.49071 D53 -1.68979 -0.00000 0.00000 -0.00083 -0.00083 -1.69063 D54 1.45336 -0.00001 0.00000 -0.00085 -0.00085 1.45252 D55 2.85732 -0.00001 0.00000 -0.00650 -0.00650 2.85083 D56 0.72255 -0.00000 0.00000 -0.00651 -0.00651 0.71603 D57 -1.33209 0.00001 0.00000 -0.00646 -0.00646 -1.33854 D58 1.01780 -0.00000 0.00000 -0.00380 -0.00380 1.01401 D59 -3.13205 -0.00000 0.00000 -0.00382 -0.00382 -3.13587 D60 -3.13449 -0.00000 0.00000 -0.00015 -0.00015 -3.13464 D61 0.00259 -0.00000 0.00000 -0.00012 -0.00012 0.00247 D62 0.00557 0.00000 0.00000 -0.00013 -0.00013 0.00544 D63 -3.14054 0.00000 0.00000 -0.00010 -0.00010 -3.14064 D64 3.13280 0.00000 0.00000 0.00019 0.00019 3.13299 D65 -0.00995 0.00000 0.00000 0.00019 0.00019 -0.00976 D66 -0.00730 -0.00000 0.00000 0.00017 0.00017 -0.00713 D67 3.13313 -0.00000 0.00000 0.00017 0.00017 3.13330 D68 -0.00086 0.00000 0.00000 -0.00001 -0.00001 -0.00087 D69 3.14046 0.00000 0.00000 -0.00008 -0.00008 3.14039 D70 -3.13803 0.00000 0.00000 -0.00004 -0.00004 -3.13807 D71 0.00330 0.00000 0.00000 -0.00010 -0.00010 0.00319 D72 -0.00233 -0.00000 0.00000 0.00012 0.00012 -0.00221 D73 3.14079 -0.00000 0.00000 -0.00006 -0.00006 3.14073 D74 3.13953 -0.00000 0.00000 0.00018 0.00018 3.13972 D75 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00052 D76 0.00063 0.00000 0.00000 -0.00008 -0.00008 0.00055 D77 -3.13788 0.00000 0.00000 -0.00007 -0.00007 -3.13795 D78 3.14082 -0.00000 0.00000 0.00009 0.00009 3.14091 D79 0.00231 0.00000 0.00000 0.00009 0.00009 0.00240 D80 -0.00098 0.00001 0.00000 0.00207 0.00207 0.00109 D81 -3.14109 0.00001 0.00000 0.00189 0.00189 -3.13920 D82 0.00432 0.00000 0.00000 -0.00007 -0.00007 0.00425 D83 -3.13611 0.00000 0.00000 -0.00007 -0.00007 -3.13618 D84 -3.14042 0.00000 0.00000 -0.00008 -0.00008 -3.14049 D85 0.00234 0.00000 0.00000 -0.00008 -0.00008 0.00226 D86 -3.13830 -0.00001 0.00000 -0.00248 -0.00248 -3.14078 D87 -1.06467 -0.00001 0.00000 -0.00250 -0.00250 -1.06717 D88 1.07137 -0.00002 0.00000 -0.00252 -0.00252 1.06885 D89 -2.10911 0.00001 0.00000 0.00332 0.00332 -2.10579 Item Value Threshold Converged? Maximum Force 0.000895 0.000450 NO RMS Force 0.000066 0.000300 YES Maximum Displacement 0.007265 0.001800 NO RMS Displacement 0.001207 0.001200 NO Predicted change in Energy=-4.373434D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047069 0.024339 -0.027218 2 6 0 0.073005 0.001359 1.480705 3 6 0 1.196341 0.454915 2.180471 4 6 0 1.225891 0.460826 3.566882 5 6 0 0.111817 0.000968 4.260477 6 6 0 -1.023011 -0.456850 3.594547 7 6 0 -1.035761 -0.450884 2.209979 8 1 0 -1.905485 -0.793287 1.661454 9 1 0 -1.875776 -0.804310 4.159546 10 7 0 0.133124 -0.001261 5.717848 11 8 0 1.131314 0.436230 6.290702 12 8 0 -0.848185 -0.440761 6.317466 13 1 0 2.094436 0.809314 4.106221 14 1 0 2.062370 0.806263 1.632832 15 6 0 -0.297630 -1.302829 -0.659859 16 6 0 -0.250923 -1.507042 -2.115992 17 6 0 0.093605 -0.492848 -3.008160 18 6 0 0.123557 -0.706539 -4.386123 19 6 0 -0.196286 -1.963013 -4.897867 20 6 0 -0.541040 -2.994450 -4.016988 21 6 0 -0.563608 -2.765126 -2.653231 22 1 0 -0.827938 -3.576534 -1.984667 23 1 0 -0.785219 -3.969579 -4.421354 24 8 0 -0.200444 -2.282990 -6.226591 25 6 0 0.146931 -1.266861 -7.166163 26 1 0 0.078356 -1.732163 -8.146623 27 1 0 -0.548218 -0.425044 -7.113195 28 1 0 1.167044 -0.909877 -7.003015 29 1 0 0.395509 0.109810 -5.040338 30 1 0 0.343411 0.493855 -2.638999 31 1 0 -0.573026 -2.133135 -0.044765 32 1 0 -0.699955 0.755077 -0.349223 33 1 0 1.017945 0.350679 -0.396634 34 8 0 -2.321611 -0.886026 -0.612366 35 1 0 -2.671983 -1.535993 -1.233516 36 8 0 1.617357 -2.081031 -0.421306 37 1 0 1.747787 -2.020908 0.534365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508321 0.000000 3 C 2.525888 1.399025 0.000000 4 C 3.807584 2.427426 1.386739 0.000000 5 C 4.288248 2.780044 2.389285 1.390577 0.000000 6 C 3.807071 2.424775 2.785040 2.429085 1.393160 7 C 2.530495 1.402043 2.409070 2.790604 2.392833 8 H 2.707876 2.139755 3.383594 3.874142 3.384564 9 H 4.681131 3.409258 3.865267 3.401788 2.146902 10 N 5.745768 4.237571 3.721768 2.456485 1.457528 11 O 6.423500 4.944209 4.110787 2.725572 2.313144 12 O 6.424392 4.943513 4.700750 3.560950 2.312560 13 H 4.679019 3.410617 2.154225 1.080139 2.146624 14 H 2.725547 2.151415 1.083217 2.135316 3.370115 15 C 1.510108 2.533829 3.659110 4.826690 5.106588 16 C 2.607087 3.913621 4.939984 6.192620 6.562395 17 C 3.025832 4.516035 5.388522 6.739640 7.285415 18 C 4.420417 5.909598 6.754258 8.113457 8.675506 19 C 5.266119 6.679630 7.608459 8.919056 9.371628 20 C 5.037581 6.290989 7.302404 8.519159 8.826958 21 C 3.879431 5.014792 6.068836 7.231797 7.477088 22 H 4.190887 5.061800 6.139924 7.165068 7.258339 23 H 5.996041 7.165137 8.190654 9.353340 9.588749 24 O 6.619460 8.043347 8.951303 10.270106 10.737438 25 C 7.255461 8.739689 9.561660 10.924620 11.496814 26 H 8.307287 9.782156 10.615182 11.972145 12.527610 27 H 7.125124 8.626868 9.496844 10.862610 11.400770 28 H 7.126629 8.602370 9.284392 10.658565 11.349423 29 H 5.025942 6.529914 7.273274 8.654305 9.305778 30 H 2.670143 4.157840 4.894518 6.268399 6.920936 31 H 2.244887 2.701939 3.844520 4.796742 4.853711 32 H 1.093486 2.124664 3.175750 4.373940 4.740991 33 H 1.088837 2.130572 2.585375 3.970496 4.757316 34 O 2.604190 3.301905 4.687648 5.644900 5.518417 35 H 3.359024 4.155166 5.530186 6.498041 6.347894 36 O 2.655879 3.215434 3.657529 4.745517 5.340455 37 H 2.718612 2.791060 3.023815 3.953169 4.544039 6 7 8 9 10 6 C 0.000000 7 C 1.384639 0.000000 8 H 2.151464 1.083761 0.000000 9 H 1.080353 2.152057 2.498293 0.000000 10 N 2.460207 3.724728 4.608423 2.666247 0.000000 11 O 3.564822 4.704836 5.671313 3.888876 1.231236 12 O 2.728574 4.111781 4.787547 2.417588 1.231125 13 H 3.403447 3.870654 4.954249 4.285932 2.664792 14 H 3.868249 3.392923 4.278230 4.948457 4.589274 15 C 4.397934 3.083280 2.869378 5.095659 6.523402 16 C 5.857411 4.521665 4.185226 6.520457 7.986483 17 C 6.696556 5.339119 5.088410 7.439858 8.739933 18 C 8.066477 6.702085 6.379477 8.776979 10.128561 19 C 8.664473 7.315239 6.878540 9.284396 10.800481 20 C 8.037858 6.744597 6.241117 8.569361 10.206895 21 C 6.676370 5.406427 4.930040 7.209752 8.843040 22 H 6.395163 5.235259 4.711876 6.821624 8.546049 23 H 8.755025 7.511228 6.953012 9.210868 10.926770 24 O 10.023280 8.673527 8.206560 10.623798 12.164998 25 C 10.854389 9.485600 9.075435 11.514208 12.946030 26 H 11.861471 10.494862 10.050647 12.494853 13.972208 27 H 10.718310 9.335949 8.886633 11.356978 12.856107 28 H 10.830968 9.483790 9.193859 11.570335 12.795113 29 H 8.768953 7.411478 7.143121 9.520096 10.761959 30 H 6.451980 5.129058 5.020774 7.268442 8.374142 31 H 4.031998 2.850957 2.545942 4.597735 6.184759 32 H 4.138412 2.848969 2.809548 4.913578 6.170529 33 H 4.554901 3.413889 3.753775 5.519638 6.188187 34 O 4.423648 3.131834 2.313443 4.793390 6.846907 35 H 5.214773 3.963880 3.085448 5.500403 7.651503 36 O 5.073123 4.076772 4.290290 5.900526 6.649631 37 H 4.414557 3.608434 4.015443 5.268042 5.792634 11 12 13 14 15 11 O 0.000000 12 O 2.165235 0.000000 13 H 2.416350 3.887326 0.000000 14 H 4.764403 5.654396 2.473599 0.000000 15 C 7.305922 7.051904 5.735734 3.908235 0.000000 16 C 8.738385 8.521555 7.041459 4.975578 1.471124 17 C 9.402598 9.373206 7.504223 5.206009 2.514686 18 C 10.784994 10.750896 8.848847 6.501953 3.797105 19 C 11.519677 11.336928 9.695711 7.444491 4.290317 20 C 10.991578 10.649724 9.348844 7.289967 3.767114 21 C 9.649631 9.271304 8.095185 6.166110 2.486481 22 H 9.403333 8.874622 8.054493 6.375664 2.684414 23 H 11.740204 11.303927 10.190670 8.220133 4.636609 24 O 12.878290 12.695147 11.027050 8.742673 5.653199 25 C 13.599880 13.545515 11.626260 9.240620 6.521573 26 H 14.637179 14.551154 12.675010 10.296488 7.508484 27 H 13.536140 13.434020 11.592350 9.210010 6.517580 28 H 13.361743 13.480224 11.279663 8.850118 6.521909 29 H 11.359596 11.438952 9.329266 6.913369 4.654523 30 H 8.964579 9.083594 6.975930 4.615297 2.748818 31 H 7.045888 6.589220 5.744914 4.289487 1.069389 32 H 6.895202 6.774714 5.259520 3.400236 2.119749 33 H 6.688844 7.013413 4.652406 2.327469 2.129345 34 O 7.830925 7.098719 6.681370 5.208074 2.066997 35 H 8.658440 7.844942 7.532066 6.009677 2.453773 36 O 7.184976 7.360736 5.392606 3.571272 2.080789 37 H 6.289116 6.533009 4.570392 3.049342 2.474982 16 17 18 19 20 16 C 0.000000 17 C 1.394005 0.000000 18 C 2.436091 1.394756 0.000000 19 C 2.819526 2.411724 1.393882 0.000000 20 C 2.431119 2.771014 2.410910 1.399524 0.000000 21 C 1.403273 2.391892 2.777209 2.411784 1.383087 22 H 2.152438 3.377262 3.861244 3.389567 2.133415 23 H 3.415297 3.854491 3.387409 2.144811 1.083518 24 O 4.183500 3.694505 2.444891 1.366715 2.346173 25 C 5.071509 4.229767 2.836041 2.397414 3.657209 26 H 6.043809 5.285825 3.898116 3.268507 4.362443 27 H 5.121635 4.155461 2.822666 2.719721 4.023481 28 H 5.123498 4.157529 2.824594 2.720185 4.022356 29 H 3.403511 2.141049 1.080917 2.160350 3.400118 30 H 2.151826 1.082712 2.131132 3.380821 3.853489 31 H 2.187630 3.452050 4.622532 4.870675 4.064658 32 H 2.905216 3.042532 4.371620 5.322768 5.247543 33 H 2.831491 2.895860 4.222993 5.204673 5.169844 34 O 2.633306 3.424571 4.500256 4.903308 4.382617 35 H 2.577040 3.447606 4.294412 4.442847 3.796805 36 O 2.586870 3.396462 4.454262 4.831442 4.292079 37 H 3.359060 4.197709 5.345736 5.769914 5.186648 21 22 23 24 25 21 C 0.000000 22 H 1.084081 0.000000 23 H 2.150831 2.468552 0.000000 24 O 3.623981 4.478942 2.538784 0.000000 25 C 4.807933 5.756115 3.963277 1.426879 0.000000 26 H 5.626409 6.495596 4.430511 2.016845 1.087433 27 H 5.036616 6.025938 4.457119 2.087816 1.093021 28 H 5.035645 6.022858 4.453996 2.087653 1.093016 29 H 3.857906 4.941971 4.291698 2.736393 2.544827 30 H 3.382875 4.285822 4.936885 4.569185 4.861475 31 H 2.683952 2.431379 4.751009 6.194857 7.209930 32 H 4.209379 4.631837 6.237940 6.634969 7.160735 33 H 4.159541 4.620837 6.173686 6.512225 7.014387 34 O 3.284314 3.369436 5.135872 6.162011 7.013629 35 H 2.823403 2.851059 4.432214 5.621148 6.573812 36 O 3.194697 3.264981 5.033823 6.086586 6.951124 37 H 4.007141 3.924265 5.896828 7.040938 7.901231 26 27 28 29 30 26 H 0.000000 27 H 1.780205 0.000000 28 H 1.780235 1.785869 0.000000 29 H 3.625253 2.339536 2.342462 0.000000 30 H 5.946371 4.653795 4.657624 2.432413 0.000000 31 H 8.137886 7.271926 7.276087 5.560991 3.804075 32 H 8.221410 6.867826 7.108494 4.860347 2.529807 33 H 8.079814 6.940231 6.727220 4.691421 2.345996 34 O 7.952410 6.754125 7.280911 5.289742 3.621278 35 H 7.442708 6.349426 6.958251 5.158495 3.897213 36 O 7.884844 7.225884 6.700244 5.256250 3.629206 37 H 8.844768 8.142702 7.640925 6.119308 4.285620 31 32 33 34 35 31 H 0.000000 32 H 2.906987 0.000000 33 H 2.970577 1.765494 0.000000 34 O 2.221486 2.322118 3.567718 0.000000 35 H 2.485021 3.149583 4.227940 0.964907 0.000000 36 O 2.223123 3.663147 2.504619 4.120681 4.399454 37 H 2.394610 3.805031 2.650255 4.377550 4.784863 36 37 36 O 0.000000 37 H 0.966402 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.221038 -0.489346 -0.737214 2 6 0 1.701473 -0.344918 -0.487248 3 6 0 2.502804 -1.473696 -0.284762 4 6 0 3.868869 -1.357776 -0.076265 5 6 0 4.437699 -0.088894 -0.067526 6 6 0 3.668574 1.055551 -0.266489 7 6 0 2.306905 0.919632 -0.477703 8 1 0 1.681396 1.789054 -0.643180 9 1 0 4.138323 2.028403 -0.258876 10 7 0 5.871910 0.045357 0.154740 11 8 0 6.541865 -0.977785 0.297157 12 8 0 6.355750 1.176833 0.191210 13 1 0 4.486377 -2.229752 0.081985 14 1 0 2.051210 -2.458285 -0.287372 15 6 0 -0.645171 0.330401 0.189135 16 6 0 -2.112506 0.225312 0.179703 17 6 0 -2.801727 -0.617447 -0.690920 18 6 0 -4.194308 -0.695258 -0.688162 19 6 0 -4.928387 0.084130 0.204356 20 6 0 -4.253316 0.933417 1.088471 21 6 0 -2.871745 0.996336 1.073152 22 1 0 -2.364492 1.655747 1.768208 23 1 0 -4.829998 1.533916 1.781904 24 8 0 -6.292228 0.088229 0.292845 25 6 0 -7.027668 -0.762874 -0.585070 26 1 0 -8.076306 -0.601519 -0.346670 27 1 0 -6.847771 -0.502109 -1.631174 28 1 0 -6.774370 -1.813405 -0.421033 29 1 0 -4.686349 -1.362135 -1.382101 30 1 0 -2.257483 -1.231696 -1.397151 31 1 0 -0.194180 1.002344 0.888200 32 1 0 0.010906 -0.173042 -1.762645 33 1 0 -0.056519 -1.538178 -0.645137 34 8 0 -0.584461 1.963853 -1.076025 35 1 0 -1.320330 2.495130 -0.748475 36 8 0 -0.491236 -1.018390 1.766077 37 1 0 0.463505 -1.061298 1.909468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1786015 0.0974691 0.0952076 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.5561841891 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.47D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000130 -0.000000 0.000001 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23402547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 346. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2297 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1387. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-14 for 2762 2729. Error on total polarization charges = 0.02543 SCF Done: E(RB3LYP) = -1012.37350299 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027970 0.000004717 0.000004582 2 6 0.000009165 -0.000013105 -0.000002686 3 6 -0.000000836 -0.000004377 -0.000001253 4 6 -0.000008488 0.000043385 -0.000014397 5 6 -0.000016772 0.000006751 -0.000744764 6 6 0.000011815 -0.000055032 -0.000017423 7 6 -0.000022105 0.000028336 0.000009301 8 1 0.000002154 -0.000006669 -0.000009041 9 1 0.000001693 -0.000015258 -0.000000452 10 7 0.000024293 0.000021999 0.000687870 11 8 0.000070599 -0.000038065 0.000035731 12 8 -0.000099685 0.000029227 0.000054299 13 1 -0.000002755 0.000003330 0.000000858 14 1 -0.000002696 0.000007159 0.000000176 15 6 0.000088426 -0.000028287 0.000016698 16 6 -0.000035161 0.000008084 -0.000003616 17 6 0.000007007 0.000002020 -0.000002339 18 6 -0.000002889 -0.000000056 0.000002628 19 6 0.000012946 -0.000005473 0.000015014 20 6 0.000008455 0.000002244 0.000000710 21 6 0.000011269 -0.000003725 0.000001929 22 1 0.000014173 -0.000004228 0.000001939 23 1 0.000008446 -0.000003282 0.000001491 24 8 -0.000008588 0.000005454 -0.000022509 25 6 0.000007986 -0.000004479 0.000001902 26 1 0.000004416 0.000001635 -0.000002150 27 1 -0.000000546 -0.000005455 -0.000002245 28 1 0.000000840 0.000003800 0.000004306 29 1 -0.000001097 0.000000947 -0.000000981 30 1 -0.000004974 0.000001438 0.000000939 31 1 -0.000000964 -0.000002756 -0.000019580 32 1 -0.000016515 -0.000014695 -0.000003195 33 1 -0.000010758 0.000023976 -0.000001810 34 8 -0.000001619 0.000009679 -0.000010608 35 1 0.000002047 -0.000015485 0.000005701 36 8 -0.000044763 0.000014155 0.000014211 37 1 0.000023452 0.000002094 -0.000001238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744764 RMS 0.000098473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000778042 RMS 0.000057836 Search for a saddle point. Step number 52 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 32 33 36 38 39 41 43 44 45 46 47 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03742 0.00105 0.00123 0.00280 0.00470 Eigenvalues --- 0.00590 0.00638 0.01294 0.01407 0.01482 Eigenvalues --- 0.01592 0.01719 0.01810 0.01901 0.02094 Eigenvalues --- 0.02177 0.02213 0.02291 0.02353 0.02405 Eigenvalues --- 0.02598 0.02603 0.02662 0.02716 0.02860 Eigenvalues --- 0.03124 0.03150 0.03203 0.03673 0.03773 Eigenvalues --- 0.04009 0.04521 0.04857 0.06118 0.07342 Eigenvalues --- 0.07813 0.08395 0.08785 0.08830 0.09024 Eigenvalues --- 0.10169 0.10775 0.10834 0.11082 0.11562 Eigenvalues --- 0.11811 0.11843 0.12111 0.12345 0.12712 Eigenvalues --- 0.13648 0.14738 0.15912 0.17693 0.18215 Eigenvalues --- 0.18575 0.18792 0.19035 0.19175 0.19563 Eigenvalues --- 0.19660 0.20183 0.22195 0.23596 0.23980 Eigenvalues --- 0.25047 0.27124 0.27454 0.29442 0.29721 Eigenvalues --- 0.31378 0.32511 0.32662 0.33058 0.33188 Eigenvalues --- 0.33212 0.33487 0.34002 0.34523 0.34696 Eigenvalues --- 0.34713 0.34920 0.34963 0.35306 0.35314 Eigenvalues --- 0.35634 0.38242 0.38730 0.38967 0.39266 Eigenvalues --- 0.41288 0.42454 0.43216 0.43407 0.44037 Eigenvalues --- 0.45081 0.48005 0.48765 0.49476 0.49523 Eigenvalues --- 0.50128 0.61733 0.91640 1.04413 1.99295 Eigenvectors required to have negative eigenvalues: R20 R21 D12 D16 D8 1 -0.58262 0.50297 -0.21025 -0.20405 -0.20401 D47 D50 D48 D49 D7 1 -0.19614 0.17652 -0.17133 0.15170 0.15064 RFO step: Lambda0=3.163652437D-09 Lambda=-1.22945913D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00208710 RMS(Int)= 0.00000845 Iteration 2 RMS(Cart)= 0.00000848 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85031 -0.00000 0.00000 -0.00002 -0.00002 2.85030 R2 2.85369 -0.00000 0.00000 -0.00001 -0.00001 2.85368 R3 2.06639 0.00000 0.00000 -0.00002 -0.00002 2.06637 R4 2.05760 0.00000 0.00000 0.00003 0.00003 2.05764 R5 2.64377 0.00000 0.00000 0.00001 0.00001 2.64378 R6 2.64948 0.00000 0.00000 0.00002 0.00002 2.64950 R7 2.62056 0.00000 0.00000 0.00001 0.00001 2.62057 R8 2.04698 0.00000 0.00000 0.00001 0.00001 2.04699 R9 2.62781 0.00002 0.00000 -0.00003 -0.00003 2.62778 R10 2.04117 0.00000 0.00000 -0.00000 -0.00000 2.04117 R11 2.63269 0.00002 0.00000 -0.00002 -0.00002 2.63267 R12 2.75433 0.00078 0.00000 0.00047 0.00047 2.75480 R13 2.61659 0.00000 0.00000 0.00000 0.00000 2.61659 R14 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R15 2.04801 0.00000 0.00000 -0.00001 -0.00001 2.04800 R16 2.32670 0.00006 0.00000 0.00009 0.00009 2.32679 R17 2.32649 0.00009 0.00000 0.00012 0.00012 2.32661 R18 2.78002 0.00000 0.00000 -0.00004 -0.00004 2.77998 R19 2.02085 -0.00000 0.00000 -0.00006 -0.00006 2.02079 R20 3.90606 0.00000 0.00000 0.00027 0.00027 3.90633 R21 3.93212 -0.00002 0.00000 0.00076 0.00076 3.93288 R22 2.63429 0.00000 0.00000 0.00004 0.00004 2.63433 R23 2.65180 -0.00000 0.00000 0.00001 0.00001 2.65181 R24 2.63571 0.00000 0.00000 -0.00004 -0.00004 2.63567 R25 2.04603 0.00000 0.00000 -0.00000 -0.00000 2.04603 R26 2.63405 0.00000 0.00000 0.00003 0.00003 2.63408 R27 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04263 R28 2.64472 0.00000 0.00000 -0.00001 -0.00001 2.64470 R29 2.58272 0.00002 0.00000 -0.00000 -0.00000 2.58272 R30 2.61366 0.00000 0.00000 0.00001 0.00001 2.61367 R31 2.04755 0.00000 0.00000 -0.00000 -0.00000 2.04755 R32 2.04862 0.00000 0.00000 -0.00001 -0.00001 2.04860 R33 2.69641 -0.00000 0.00000 0.00001 0.00001 2.69642 R34 2.05495 0.00000 0.00000 -0.00000 -0.00000 2.05495 R35 2.06551 -0.00000 0.00000 0.00001 0.00001 2.06552 R36 2.06550 0.00000 0.00000 -0.00001 -0.00001 2.06549 R37 4.20109 -0.00001 0.00000 -0.00005 -0.00005 4.20105 R38 1.82341 0.00000 0.00000 -0.00004 -0.00004 1.82337 R39 1.82623 0.00000 0.00000 -0.00000 -0.00000 1.82623 A1 1.99255 0.00000 0.00000 0.00003 0.00003 1.99258 A2 1.89265 0.00000 0.00000 -0.00000 -0.00000 1.89265 A3 1.90543 -0.00000 0.00000 0.00005 0.00005 1.90548 A4 1.88389 0.00000 0.00000 -0.00008 -0.00008 1.88381 A5 1.90160 -0.00000 0.00000 0.00005 0.00005 1.90165 A6 1.88489 -0.00000 0.00000 -0.00005 -0.00005 1.88483 A7 2.10472 0.00000 0.00000 -0.00003 -0.00003 2.10469 A8 2.10753 -0.00000 0.00000 0.00001 0.00001 2.10754 A9 2.07075 0.00000 0.00000 0.00001 0.00001 2.07077 A10 2.11596 0.00000 0.00000 0.00001 0.00001 2.11597 A11 2.08774 0.00000 0.00000 0.00003 0.00003 2.08777 A12 2.07948 -0.00000 0.00000 -0.00004 -0.00004 2.07944 A13 2.07166 0.00000 0.00000 -0.00005 -0.00005 2.07161 A14 2.11498 -0.00000 0.00000 0.00003 0.00003 2.11501 A15 2.09654 -0.00000 0.00000 0.00002 0.00002 2.09656 A16 2.12099 -0.00001 0.00000 0.00007 0.00007 2.12107 A17 2.08005 0.00000 0.00000 -0.00004 -0.00004 2.08000 A18 2.08214 0.00001 0.00000 -0.00003 -0.00003 2.08212 A19 2.07609 0.00000 0.00000 -0.00002 -0.00002 2.07606 A20 2.09287 -0.00000 0.00000 0.00001 0.00001 2.09288 A21 2.11422 -0.00000 0.00000 0.00002 0.00002 2.11424 A22 2.11091 0.00000 0.00000 -0.00002 -0.00002 2.11089 A23 2.06381 -0.00001 0.00000 0.00012 0.00012 2.06393 A24 2.10846 0.00001 0.00000 -0.00010 -0.00010 2.10837 A25 2.06749 0.00000 0.00000 -0.00003 -0.00003 2.06747 A26 2.06677 0.00001 0.00000 -0.00004 -0.00004 2.06673 A27 2.14892 -0.00001 0.00000 0.00007 0.00007 2.14899 A28 2.12871 -0.00000 0.00000 -0.00004 -0.00004 2.12867 A29 2.09461 0.00001 0.00000 -0.00004 -0.00004 2.09457 A30 1.60747 -0.00000 0.00000 0.00034 0.00034 1.60781 A31 1.64144 0.00000 0.00000 0.00023 0.00023 1.64167 A32 2.05977 -0.00001 0.00000 0.00008 0.00008 2.05985 A33 1.65271 -0.00001 0.00000 0.00007 0.00007 1.65278 A34 1.60314 0.00001 0.00000 0.00003 0.00003 1.60318 A35 1.46176 0.00000 0.00000 -0.00033 -0.00033 1.46143 A36 2.14163 0.00000 0.00000 0.00001 0.00001 2.14164 A37 2.09016 -0.00000 0.00000 -0.00002 -0.00002 2.09013 A38 2.05140 -0.00000 0.00000 0.00002 0.00002 2.05141 A39 2.12485 -0.00000 0.00000 -0.00001 -0.00001 2.12484 A40 2.09651 -0.00000 0.00000 -0.00000 -0.00000 2.09651 A41 2.06181 0.00000 0.00000 0.00002 0.00002 2.06183 A42 2.08966 0.00000 0.00000 -0.00000 -0.00000 2.08966 A43 2.08019 -0.00000 0.00000 0.00001 0.00001 2.08020 A44 2.11334 -0.00000 0.00000 -0.00001 -0.00001 2.11333 A45 2.08264 -0.00000 0.00000 0.00002 0.00002 2.08266 A46 2.17568 -0.00001 0.00000 -0.00005 -0.00005 2.17564 A47 2.02486 0.00001 0.00000 0.00003 0.00003 2.02489 A48 2.09721 0.00000 0.00000 -0.00000 -0.00000 2.09721 A49 2.07589 0.00000 0.00000 0.00001 0.00001 2.07589 A50 2.11008 -0.00000 0.00000 -0.00000 -0.00000 2.11008 A51 2.12059 -0.00000 0.00000 -0.00002 -0.00002 2.12057 A52 2.08204 -0.00000 0.00000 -0.00001 -0.00001 2.08203 A53 2.08056 0.00000 0.00000 0.00002 0.00002 2.08058 A54 2.06316 -0.00000 0.00000 -0.00004 -0.00004 2.06312 A55 1.84797 0.00001 0.00000 0.00000 0.00000 1.84797 A56 1.94091 -0.00000 0.00000 -0.00003 -0.00003 1.94089 A57 1.94068 -0.00000 0.00000 0.00001 0.00001 1.94069 A58 1.91042 -0.00000 0.00000 0.00000 0.00000 1.91043 A59 1.91048 0.00000 0.00000 0.00001 0.00001 1.91049 A60 1.91218 0.00000 0.00000 0.00000 0.00000 1.91219 A61 1.77720 -0.00000 0.00000 -0.00023 -0.00023 1.77697 A62 1.78679 0.00002 0.00000 0.00061 0.00061 1.78739 A63 1.53773 0.00002 0.00000 0.00337 0.00338 1.54111 A64 3.24891 -0.00000 0.00000 0.00057 0.00057 3.24948 A65 2.93943 0.00000 0.00000 -0.00047 -0.00047 2.93895 D1 2.21141 -0.00002 0.00000 0.00016 0.00016 2.21157 D2 -0.95106 -0.00003 0.00000 0.00013 0.00013 -0.95093 D3 -1.97105 -0.00002 0.00000 0.00008 0.00008 -1.97097 D4 1.14966 -0.00002 0.00000 0.00005 0.00005 1.14971 D5 0.07858 -0.00002 0.00000 0.00004 0.00004 0.07862 D6 -3.08390 -0.00002 0.00000 0.00002 0.00002 -3.08388 D7 -3.04172 -0.00000 0.00000 -0.00072 -0.00072 -3.04244 D8 0.08493 0.00001 0.00000 -0.00084 -0.00084 0.08409 D9 1.55097 0.00001 0.00000 -0.00102 -0.00102 1.54995 D10 -1.38845 0.00000 0.00000 -0.00055 -0.00055 -1.38900 D11 1.13586 -0.00001 0.00000 -0.00068 -0.00068 1.13517 D12 -2.02068 0.00000 0.00000 -0.00080 -0.00080 -2.02148 D13 -0.55464 0.00000 0.00000 -0.00098 -0.00098 -0.55562 D14 2.78912 -0.00000 0.00000 -0.00051 -0.00051 2.78862 D15 -0.90679 -0.00001 0.00000 -0.00060 -0.00060 -0.90739 D16 2.21986 0.00000 0.00000 -0.00072 -0.00072 2.21914 D17 -2.59728 0.00000 0.00000 -0.00090 -0.00090 -2.59818 D18 0.74648 0.00000 0.00000 -0.00043 -0.00043 0.74605 D19 3.12241 0.00000 0.00000 0.00031 0.00031 3.12271 D20 -0.02224 -0.00000 0.00000 0.00024 0.00024 -0.02200 D21 0.00126 0.00000 0.00000 0.00033 0.00033 0.00160 D22 3.13980 -0.00000 0.00000 0.00027 0.00027 3.14007 D23 -3.12632 0.00000 0.00000 0.00004 0.00004 -3.12629 D24 0.01201 0.00000 0.00000 0.00027 0.00027 0.01228 D25 -0.00522 0.00000 0.00000 0.00001 0.00001 -0.00520 D26 3.13312 0.00000 0.00000 0.00025 0.00025 3.13336 D27 0.00299 -0.00001 0.00000 -0.00046 -0.00046 0.00253 D28 3.13939 -0.00000 0.00000 -0.00027 -0.00027 3.13912 D29 -3.13557 -0.00000 0.00000 -0.00039 -0.00039 -3.13596 D30 0.00083 0.00000 0.00000 -0.00020 -0.00020 0.00063 D31 -0.00348 0.00001 0.00000 0.00025 0.00025 -0.00323 D32 3.13836 0.00001 0.00000 0.00028 0.00028 3.13864 D33 -3.13993 0.00000 0.00000 0.00006 0.00006 -3.13987 D34 0.00191 0.00000 0.00000 0.00009 0.00009 0.00200 D35 -0.00036 -0.00000 0.00000 0.00008 0.00008 -0.00028 D36 -3.13685 -0.00001 0.00000 -0.00008 -0.00008 -3.13692 D37 3.14099 -0.00001 0.00000 0.00005 0.00005 3.14104 D38 0.00450 -0.00001 0.00000 -0.00010 -0.00010 0.00439 D39 0.02944 -0.00007 0.00000 -0.00327 -0.00327 0.02617 D40 -3.11207 -0.00007 0.00000 -0.00326 -0.00326 -3.11533 D41 -3.11190 -0.00007 0.00000 -0.00325 -0.00325 -3.11515 D42 0.02977 -0.00007 0.00000 -0.00323 -0.00323 0.02654 D43 0.00477 -0.00000 0.00000 -0.00021 -0.00021 0.00456 D44 -3.13348 -0.00000 0.00000 -0.00046 -0.00046 -3.13393 D45 3.14119 0.00000 0.00000 -0.00005 -0.00005 3.14114 D46 0.00295 0.00000 0.00000 -0.00030 -0.00030 0.00265 D47 -0.01621 0.00001 0.00000 -0.00147 -0.00147 -0.01767 D48 3.12694 0.00000 0.00000 -0.00137 -0.00137 3.12557 D49 3.14005 -0.00001 0.00000 -0.00136 -0.00136 3.13869 D50 0.00000 -0.00001 0.00000 -0.00126 -0.00126 -0.00126 D51 1.64933 -0.00000 0.00000 -0.00103 -0.00103 1.64831 D52 -1.49071 -0.00001 0.00000 -0.00093 -0.00093 -1.49164 D53 -1.69063 -0.00000 0.00000 -0.00176 -0.00176 -1.69238 D54 1.45252 -0.00000 0.00000 -0.00166 -0.00166 1.45086 D55 2.85083 0.00000 0.00000 -0.01109 -0.01109 2.83974 D56 0.71603 0.00000 0.00000 -0.01109 -0.01109 0.70494 D57 -1.33854 0.00001 0.00000 -0.01115 -0.01115 -1.34970 D58 1.01401 -0.00000 0.00000 -0.00689 -0.00689 1.00712 D59 -3.13587 -0.00000 0.00000 -0.00691 -0.00691 3.14040 D60 -3.13464 -0.00000 0.00000 0.00012 0.00012 -3.13451 D61 0.00247 -0.00000 0.00000 0.00004 0.00004 0.00251 D62 0.00544 0.00000 0.00000 0.00003 0.00003 0.00547 D63 -3.14064 0.00000 0.00000 -0.00005 -0.00005 -3.14069 D64 3.13299 -0.00000 0.00000 -0.00007 -0.00007 3.13292 D65 -0.00976 -0.00000 0.00000 -0.00010 -0.00010 -0.00986 D66 -0.00713 -0.00000 0.00000 0.00002 0.00002 -0.00711 D67 3.13330 -0.00000 0.00000 -0.00001 -0.00001 3.13329 D68 -0.00087 -0.00000 0.00000 -0.00006 -0.00006 -0.00093 D69 3.14039 -0.00000 0.00000 -0.00013 -0.00013 3.14026 D70 -3.13807 0.00000 0.00000 0.00002 0.00002 -3.13805 D71 0.00319 0.00000 0.00000 -0.00005 -0.00005 0.00314 D72 -0.00221 -0.00000 0.00000 0.00003 0.00003 -0.00218 D73 3.14073 -0.00000 0.00000 -0.00015 -0.00015 3.14058 D74 3.13972 -0.00000 0.00000 0.00011 0.00011 3.13983 D75 -0.00052 -0.00000 0.00000 -0.00008 -0.00008 -0.00060 D76 0.00055 0.00000 0.00000 0.00002 0.00002 0.00057 D77 -3.13795 0.00000 0.00000 0.00001 0.00001 -3.13794 D78 3.14091 0.00000 0.00000 0.00019 0.00019 3.14109 D79 0.00240 0.00000 0.00000 0.00019 0.00019 0.00259 D80 0.00109 0.00001 0.00000 0.00156 0.00156 0.00265 D81 -3.13920 0.00000 0.00000 0.00138 0.00138 -3.13782 D82 0.00425 0.00000 0.00000 -0.00005 -0.00005 0.00421 D83 -3.13618 0.00000 0.00000 -0.00001 -0.00001 -3.13620 D84 -3.14049 0.00000 0.00000 -0.00004 -0.00004 -3.14053 D85 0.00226 0.00000 0.00000 -0.00001 -0.00001 0.00225 D86 -3.14078 -0.00000 0.00000 -0.00234 -0.00234 3.14007 D87 -1.06717 -0.00000 0.00000 -0.00235 -0.00235 -1.06951 D88 1.06885 -0.00001 0.00000 -0.00235 -0.00235 1.06649 D89 -2.10579 -0.00000 0.00000 0.00579 0.00579 -2.10000 Item Value Threshold Converged? Maximum Force 0.000778 0.000450 NO RMS Force 0.000058 0.000300 YES Maximum Displacement 0.012861 0.001800 NO RMS Displacement 0.002087 0.001200 NO Predicted change in Energy=-6.131480D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048177 0.023740 -0.027048 2 6 0 0.073489 0.000992 1.480879 3 6 0 1.196762 0.454172 2.180997 4 6 0 1.225937 0.459977 3.567421 5 6 0 0.111308 0.000902 4.260613 6 6 0 -1.023571 -0.456303 3.594372 7 6 0 -1.035782 -0.450613 2.209797 8 1 0 -1.905407 -0.792964 1.661096 9 1 0 -1.876719 -0.803216 4.159130 10 7 0 0.132072 -0.001108 5.718239 11 8 0 1.131794 0.432648 6.291364 12 8 0 -0.851227 -0.436716 6.317566 13 1 0 2.094511 0.807940 4.107051 14 1 0 2.063088 0.805259 1.633650 15 6 0 -0.297063 -1.303300 -0.659649 16 6 0 -0.250728 -1.507420 -2.115784 17 6 0 0.092261 -0.492796 -3.008091 18 6 0 0.121736 -0.706399 -4.386058 19 6 0 -0.196955 -1.963228 -4.897683 20 6 0 -0.540121 -2.995086 -4.016687 21 6 0 -0.562301 -2.765835 -2.652904 22 1 0 -0.825403 -3.577540 -1.984229 23 1 0 -0.783393 -3.970474 -4.420969 24 8 0 -0.201593 -2.283058 -6.226440 25 6 0 0.145856 -1.266901 -7.165963 26 1 0 0.079211 -1.732697 -8.146320 27 1 0 -0.550410 -0.425922 -7.114305 28 1 0 1.165294 -0.908593 -7.001544 29 1 0 0.392354 0.110291 -5.040398 30 1 0 0.341118 0.494176 -2.639008 31 1 0 -0.572457 -2.133524 -0.044495 32 1 0 -0.698329 0.754809 -0.349469 33 1 0 1.019358 0.349549 -0.396181 34 8 0 -2.321221 -0.886736 -0.611420 35 1 0 -2.670286 -1.529888 -1.240322 36 8 0 1.617875 -2.082781 -0.421379 37 1 0 1.751534 -2.017063 0.533475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508311 0.000000 3 C 2.525863 1.399028 0.000000 4 C 3.807576 2.427439 1.386744 0.000000 5 C 4.288187 2.779991 2.389240 1.390562 0.000000 6 C 3.807069 2.424771 2.785045 2.429112 1.393150 7 C 2.530504 1.402052 2.409091 2.790643 2.392808 8 H 2.708012 2.139830 3.383652 3.874177 3.384502 9 H 4.681150 3.409266 3.865272 3.401801 2.146895 10 N 5.745953 4.237765 3.721952 2.456656 1.457775 11 O 6.423688 4.944401 4.110937 2.725706 2.313384 12 O 6.424569 4.943707 4.700973 3.561175 2.312799 13 H 4.679020 3.410641 2.154249 1.080139 2.146622 14 H 2.725538 2.151438 1.083222 2.135302 3.370070 15 C 1.510103 2.533840 3.659165 4.826675 5.106534 16 C 2.607031 3.913618 4.940182 6.192739 6.562358 17 C 3.025783 4.516085 5.389183 6.740204 7.285475 18 C 4.420348 5.909625 6.754910 8.114032 8.675557 19 C 5.266043 6.679622 7.608809 8.919334 9.371618 20 C 5.037522 6.290964 7.302426 8.519103 8.826891 21 C 3.879373 5.014750 6.068719 7.231604 7.476985 22 H 4.190813 5.061706 6.139459 7.164520 7.258149 23 H 5.995982 7.165096 8.190510 9.353111 9.588649 24 O 6.619377 8.043340 8.951693 10.270433 10.737442 25 C 7.255301 8.739603 9.562015 10.924935 11.496745 26 H 8.307142 9.782059 10.615309 11.972240 12.527505 27 H 7.126689 8.628365 9.498937 10.864598 11.402140 28 H 7.124660 8.600632 9.283166 10.657377 11.347874 29 H 5.025896 6.529983 7.274192 8.655154 9.305899 30 H 2.670105 4.157923 4.895526 6.269278 6.921048 31 H 2.244834 2.701883 3.844362 4.796499 4.853583 32 H 1.093475 2.124645 3.175691 4.373986 4.740964 33 H 1.088854 2.130613 2.585394 3.970518 4.757293 34 O 2.604708 3.301577 4.687412 5.644349 5.517410 35 H 3.357951 4.156541 5.531363 6.500347 6.351447 36 O 2.656479 3.216492 3.658665 4.746553 5.341585 37 H 2.716706 2.790332 3.021440 3.951810 4.544676 6 7 8 9 10 6 C 0.000000 7 C 1.384641 0.000000 8 H 2.151402 1.083754 0.000000 9 H 1.080352 2.152070 2.498219 0.000000 10 N 2.460391 3.724930 4.608553 2.666353 0.000000 11 O 3.565052 4.705074 5.671516 3.889079 1.231284 12 O 2.728713 4.111937 4.787580 2.417603 1.231188 13 H 3.403467 3.870693 4.954284 4.285931 2.664893 14 H 3.868260 3.392957 4.278320 4.948467 4.589435 15 C 4.397944 3.083261 2.869332 5.095687 6.523596 16 C 5.857304 4.521482 4.184882 6.520299 7.986703 17 C 6.696187 5.338596 5.087444 7.439240 8.740261 18 C 8.066073 6.701535 6.378469 8.776299 10.128887 19 C 8.664243 7.314909 6.877929 9.284023 10.800739 20 C 8.037870 6.744562 6.241039 8.569409 10.207082 21 C 6.676463 5.406505 4.930188 7.209950 8.843184 22 H 6.395480 5.235626 4.712607 6.822242 8.546088 23 H 8.755157 7.511337 6.953201 9.211134 10.926915 24 O 10.023025 8.673166 8.205887 10.623372 12.165277 25 C 10.854005 9.485117 9.074649 11.513624 12.946237 26 H 11.861246 10.494575 10.050235 12.494547 13.972372 27 H 10.719168 9.336758 8.886979 11.357454 12.857699 28 H 10.829087 9.481734 9.191513 11.568301 12.793903 29 H 8.768417 7.410770 7.141821 9.519165 10.762362 30 H 6.451420 5.128293 5.019412 7.267510 8.374520 31 H 4.032112 2.851086 2.546153 4.597965 6.184873 32 H 4.138412 2.848992 2.809806 4.913604 6.170742 33 H 4.554939 3.413939 3.753928 5.519691 6.188406 34 O 4.422426 3.130786 2.312147 4.791942 6.845989 35 H 5.219054 3.967336 3.089713 5.505623 7.655844 36 O 5.074340 4.077862 4.291136 5.901740 6.651006 37 H 4.416590 3.610118 4.017855 5.270960 5.793833 11 12 13 14 15 11 O 0.000000 12 O 2.165375 0.000000 13 H 2.416380 3.887534 0.000000 14 H 4.764499 5.654627 2.473602 0.000000 15 C 7.305595 7.052630 5.735711 3.908395 0.000000 16 C 8.738156 8.522230 7.041641 4.975991 1.471103 17 C 9.403028 9.373430 7.505075 5.207193 2.514691 18 C 10.785406 10.751137 8.849743 6.503141 3.797079 19 C 11.519573 11.337554 9.696154 7.445174 4.290275 20 C 10.990932 10.650767 9.348765 7.290105 3.767084 21 C 9.648844 9.272411 8.094906 6.166030 2.486449 22 H 9.402003 8.876105 8.053696 6.375057 2.684366 23 H 11.739229 11.305229 10.190323 8.220006 4.636579 24 O 12.878214 12.695790 11.027574 8.743426 5.653159 25 C 13.600006 13.545809 11.626824 9.241364 6.521474 26 H 14.637055 14.551608 12.675227 10.296835 7.508410 27 H 13.538054 13.435243 11.594690 9.212648 6.518939 28 H 13.360443 13.479159 11.278777 8.849288 6.520270 29 H 11.360437 11.438928 9.330588 6.915002 4.654514 30 H 8.965517 9.083418 6.977259 4.617095 2.748829 31 H 7.045056 6.590349 5.744585 4.289372 1.069358 32 H 6.895926 6.774398 5.259596 3.400108 2.119679 33 H 6.689006 7.013680 4.652437 2.327500 2.129387 34 O 7.830231 7.097482 6.680912 5.208201 2.067140 35 H 8.662197 7.850203 7.534131 6.009780 2.453714 36 O 7.185025 7.363381 5.393526 3.572413 2.081190 37 H 6.287960 6.536633 4.568229 3.045152 2.475833 16 17 18 19 20 16 C 0.000000 17 C 1.394028 0.000000 18 C 2.436084 1.394736 0.000000 19 C 2.819506 2.411716 1.393895 0.000000 20 C 2.431117 2.771034 2.410929 1.399517 0.000000 21 C 1.403276 2.391927 2.777229 2.411781 1.383095 22 H 2.152430 3.377284 3.861257 3.389567 2.133431 23 H 3.415296 3.854510 3.387427 2.144808 1.083516 24 O 4.183482 3.694477 2.444872 1.366714 2.346187 25 C 5.071433 4.229658 2.835950 2.397391 3.657202 26 H 6.043755 5.285729 3.898034 3.268495 4.362461 27 H 5.122954 4.156740 2.823788 2.720598 4.024419 28 H 5.121949 4.155954 2.823236 2.719230 4.021351 29 H 3.403514 2.141038 1.080915 2.160355 3.400126 30 H 2.151843 1.082711 2.131124 3.380823 3.853509 31 H 2.187637 3.452063 4.622527 4.870671 4.064683 32 H 2.904805 3.041351 4.370547 5.322156 5.247402 33 H 2.831693 2.896744 4.223727 5.204985 5.169780 34 O 2.633496 3.424050 4.499828 4.903406 4.383298 35 H 2.573169 3.439801 4.285927 4.436376 3.793759 36 O 2.587223 3.398033 4.455506 4.831686 4.291327 37 H 3.359667 4.197531 5.345642 5.770354 5.187696 21 22 23 24 25 21 C 0.000000 22 H 1.084073 0.000000 23 H 2.150835 2.468576 0.000000 24 O 3.623995 4.478971 2.538817 0.000000 25 C 4.807908 5.756107 3.963307 1.426884 0.000000 26 H 5.626414 6.495625 4.430573 2.016851 1.087432 27 H 5.037800 6.027105 4.457824 2.087805 1.093024 28 H 5.034342 6.021595 4.453298 2.087659 1.093010 29 H 3.857926 4.941984 4.291703 2.736345 2.544689 30 H 3.382902 4.285834 4.936903 4.569160 4.861361 31 H 2.683974 2.431405 4.751043 6.194864 7.209876 32 H 4.209423 4.632260 6.238000 6.634317 7.159926 33 H 4.159334 4.620288 6.173446 6.512546 7.014689 34 O 3.285189 3.370831 5.136830 6.162060 7.013774 35 H 2.822508 2.854797 4.430953 5.614542 6.566052 36 O 3.193655 3.262884 5.032513 6.086814 6.951396 37 H 4.008429 3.926134 5.898151 7.041442 7.900777 26 27 28 29 30 26 H 0.000000 27 H 1.780208 0.000000 28 H 1.780235 1.785868 0.000000 29 H 3.625109 2.340387 2.341293 0.000000 30 H 5.946263 4.655070 4.656043 2.432420 0.000000 31 H 8.137869 7.273142 7.274666 5.560990 3.804067 32 H 8.220897 6.868697 7.105638 4.858993 2.527918 33 H 8.079869 6.942529 6.725700 4.692455 2.347595 34 O 7.953141 6.755415 7.279419 5.288988 3.620232 35 H 7.435972 6.341631 6.949054 5.148837 3.888664 36 O 7.884463 7.227855 6.699412 5.258023 3.631624 37 H 8.844002 8.143661 7.638645 6.118911 4.284886 31 32 33 34 35 31 H 0.000000 32 H 2.907115 0.000000 33 H 2.970389 1.765465 0.000000 34 O 2.221275 2.323158 3.568500 0.000000 35 H 2.489029 3.146755 4.225912 0.964888 0.000000 36 O 2.223099 3.663590 2.505013 4.121058 4.400532 37 H 2.397613 3.803248 2.645977 4.379013 4.789174 36 37 36 O 0.000000 37 H 0.966401 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.221008 -0.489161 -0.737088 2 6 0 1.701465 -0.344681 -0.487338 3 6 0 2.503068 -1.473529 -0.286307 4 6 0 3.869113 -1.357565 -0.077665 5 6 0 4.437668 -0.088584 -0.067859 6 6 0 3.668348 1.055931 -0.265594 7 6 0 2.306644 0.919990 -0.476574 8 1 0 1.680978 1.789549 -0.640683 9 1 0 4.137946 2.028848 -0.257086 10 7 0 5.872148 0.045724 0.154256 11 8 0 6.541754 -0.977370 0.299053 12 8 0 6.356329 1.177202 0.188201 13 1 0 4.486811 -2.229564 0.079705 14 1 0 2.051724 -2.458235 -0.290116 15 6 0 -0.645173 0.329519 0.190222 16 6 0 -2.112506 0.224738 0.180341 17 6 0 -2.801814 -0.615434 -0.692746 18 6 0 -4.194397 -0.692860 -0.690433 19 6 0 -4.928407 0.084218 0.204175 20 6 0 -4.253267 0.930846 1.090772 21 6 0 -2.871671 0.993476 1.075826 22 1 0 -2.364339 1.650802 1.772784 23 1 0 -4.829900 1.529531 1.785810 24 8 0 -6.292271 0.088535 0.292292 25 6 0 -7.027637 -0.761217 -0.587000 26 1 0 -8.076209 -0.601750 -0.347051 27 1 0 -6.849186 -0.497533 -1.632623 28 1 0 -6.772879 -1.811851 -0.425945 29 1 0 -4.686527 -1.357580 -1.386374 30 1 0 -2.257613 -1.227814 -1.400629 31 1 0 -0.194124 1.000298 0.890321 32 1 0 0.010563 -0.171848 -1.762130 33 1 0 -0.056357 -1.538154 -0.646068 34 8 0 -0.583760 1.965355 -1.072053 35 1 0 -1.326024 2.491167 -0.750221 36 8 0 -0.491778 -1.021254 1.766050 37 1 0 0.463237 -1.069797 1.905766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1785539 0.0974638 0.0952068 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.5294533897 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.47D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000688 0.000001 -0.000001 Ang= -0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23402547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 997. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2277 451. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 997. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-13 for 2735 2729. Error on total polarization charges = 0.02543 SCF Done: E(RB3LYP) = -1012.37350445 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017316 0.000011385 -0.000003531 2 6 0.000003942 -0.000003681 0.000000811 3 6 0.000007260 -0.000014734 -0.000003231 4 6 -0.000020465 0.000045550 -0.000007779 5 6 -0.000011750 0.000007506 -0.000625538 6 6 0.000013443 -0.000044786 -0.000010391 7 6 -0.000013987 0.000011532 0.000004881 8 1 0.000000103 -0.000003615 -0.000004827 9 1 0.000001649 -0.000015995 -0.000001241 10 7 0.000013864 0.000009268 0.000648707 11 8 -0.000017066 -0.000067640 -0.000003866 12 8 -0.000003660 0.000066485 0.000007789 13 1 -0.000004741 0.000008083 -0.000000245 14 1 -0.000003031 0.000001597 -0.000001767 15 6 0.000061570 -0.000015307 0.000023459 16 6 -0.000015583 0.000001747 0.000000657 17 6 0.000012623 -0.000001636 -0.000000478 18 6 0.000000083 0.000000114 0.000005274 19 6 -0.000003420 -0.000002299 0.000004225 20 6 0.000007373 0.000003336 -0.000002641 21 6 0.000001533 -0.000002494 0.000002244 22 1 0.000011062 -0.000003581 0.000000296 23 1 0.000007812 -0.000003193 0.000001060 24 8 0.000017021 0.000000826 -0.000006633 25 6 0.000000459 -0.000002956 -0.000002952 26 1 -0.000000548 0.000002597 -0.000002074 27 1 0.000002814 -0.000001848 0.000001645 28 1 0.000002192 -0.000001463 -0.000001483 29 1 -0.000002227 0.000001396 0.000001080 30 1 -0.000004231 0.000001461 0.000001303 31 1 0.000001059 -0.000009923 -0.000023241 32 1 -0.000019818 -0.000013236 0.000000516 33 1 -0.000009924 0.000017657 -0.000003516 34 8 0.000004067 0.000021615 -0.000021881 35 1 0.000000153 -0.000026484 0.000018479 36 8 -0.000033162 0.000028454 0.000002075 37 1 0.000010847 -0.000005738 0.000002815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648707 RMS 0.000086981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000652707 RMS 0.000048339 Search for a saddle point. Step number 53 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 32 33 36 38 39 41 43 44 45 46 47 48 49 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03753 0.00090 0.00126 0.00276 0.00499 Eigenvalues --- 0.00588 0.00605 0.01293 0.01408 0.01479 Eigenvalues --- 0.01592 0.01719 0.01810 0.01901 0.02094 Eigenvalues --- 0.02163 0.02212 0.02295 0.02314 0.02405 Eigenvalues --- 0.02596 0.02606 0.02660 0.02716 0.02860 Eigenvalues --- 0.03105 0.03146 0.03159 0.03669 0.03763 Eigenvalues --- 0.04012 0.04516 0.04857 0.06119 0.07343 Eigenvalues --- 0.07811 0.08392 0.08787 0.08836 0.09023 Eigenvalues --- 0.10170 0.10775 0.10834 0.11082 0.11562 Eigenvalues --- 0.11811 0.11843 0.12113 0.12347 0.12712 Eigenvalues --- 0.13648 0.14738 0.15914 0.17693 0.18215 Eigenvalues --- 0.18575 0.18792 0.19036 0.19175 0.19562 Eigenvalues --- 0.19660 0.20183 0.22192 0.23597 0.23980 Eigenvalues --- 0.25048 0.27124 0.27454 0.29443 0.29721 Eigenvalues --- 0.31378 0.32511 0.32665 0.33071 0.33187 Eigenvalues --- 0.33213 0.33490 0.34002 0.34523 0.34696 Eigenvalues --- 0.34713 0.34920 0.34963 0.35306 0.35314 Eigenvalues --- 0.35634 0.38238 0.38730 0.38974 0.39267 Eigenvalues --- 0.41288 0.42457 0.43237 0.43408 0.44038 Eigenvalues --- 0.45069 0.48006 0.48766 0.49476 0.49523 Eigenvalues --- 0.50182 0.61743 0.91643 1.04411 1.98075 Eigenvectors required to have negative eigenvalues: R20 R21 D12 D16 D8 1 -0.58325 0.50325 -0.20901 -0.20293 -0.20252 D47 D50 D48 D49 D7 1 -0.19493 0.17746 -0.17037 0.15290 0.15209 RFO step: Lambda0=6.408553757D-10 Lambda=-5.66081328D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00102976 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85030 0.00000 0.00000 0.00001 0.00001 2.85031 R2 2.85368 -0.00000 0.00000 -0.00001 -0.00001 2.85367 R3 2.06637 0.00000 0.00000 -0.00001 -0.00001 2.06636 R4 2.05764 -0.00000 0.00000 -0.00000 -0.00000 2.05764 R5 2.64378 -0.00000 0.00000 0.00000 0.00000 2.64378 R6 2.64950 0.00000 0.00000 0.00000 0.00000 2.64950 R7 2.62057 0.00000 0.00000 0.00001 0.00001 2.62058 R8 2.04699 0.00000 0.00000 0.00000 0.00000 2.04699 R9 2.62778 0.00001 0.00000 -0.00004 -0.00004 2.62774 R10 2.04117 0.00000 0.00000 -0.00000 -0.00000 2.04117 R11 2.63267 0.00001 0.00000 -0.00003 -0.00003 2.63264 R12 2.75480 0.00065 0.00000 0.00029 0.00029 2.75509 R13 2.61659 0.00000 0.00000 0.00002 0.00002 2.61661 R14 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R15 2.04800 0.00000 0.00000 -0.00001 -0.00001 2.04799 R16 2.32679 -0.00004 0.00000 -0.00016 -0.00016 2.32663 R17 2.32661 -0.00002 0.00000 -0.00013 -0.00013 2.32648 R18 2.77998 -0.00000 0.00000 -0.00001 -0.00001 2.77997 R19 2.02079 -0.00000 0.00000 -0.00002 -0.00002 2.02077 R20 3.90633 -0.00000 0.00000 0.00004 0.00004 3.90637 R21 3.93288 -0.00002 0.00000 0.00019 0.00019 3.93306 R22 2.63433 -0.00000 0.00000 0.00001 0.00001 2.63434 R23 2.65181 0.00000 0.00000 0.00001 0.00001 2.65181 R24 2.63567 0.00000 0.00000 -0.00001 -0.00001 2.63566 R25 2.04603 0.00000 0.00000 0.00000 0.00000 2.04603 R26 2.63408 0.00000 0.00000 0.00001 0.00001 2.63409 R27 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04264 R28 2.64470 -0.00000 0.00000 -0.00001 -0.00001 2.64469 R29 2.58272 0.00001 0.00000 -0.00005 -0.00005 2.58267 R30 2.61367 0.00000 0.00000 0.00001 0.00001 2.61368 R31 2.04755 0.00000 0.00000 -0.00000 -0.00000 2.04755 R32 2.04860 0.00000 0.00000 -0.00001 -0.00001 2.04860 R33 2.69642 -0.00000 0.00000 0.00001 0.00001 2.69643 R34 2.05495 0.00000 0.00000 -0.00000 -0.00000 2.05495 R35 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R36 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R37 4.20105 -0.00001 0.00000 0.00005 0.00005 4.20110 R38 1.82337 0.00000 0.00000 -0.00002 -0.00002 1.82335 R39 1.82623 0.00000 0.00000 0.00000 0.00000 1.82624 A1 1.99258 0.00000 0.00000 -0.00002 -0.00002 1.99256 A2 1.89265 0.00000 0.00000 0.00000 0.00000 1.89265 A3 1.90548 -0.00000 0.00000 0.00000 0.00000 1.90548 A4 1.88381 -0.00000 0.00000 -0.00005 -0.00005 1.88377 A5 1.90165 -0.00000 0.00000 0.00001 0.00001 1.90166 A6 1.88483 0.00000 0.00000 0.00005 0.00005 1.88488 A7 2.10469 -0.00001 0.00000 -0.00005 -0.00005 2.10464 A8 2.10754 0.00000 0.00000 0.00005 0.00005 2.10759 A9 2.07077 0.00000 0.00000 0.00000 0.00000 2.07077 A10 2.11597 0.00000 0.00000 0.00000 0.00000 2.11597 A11 2.08777 -0.00000 0.00000 -0.00002 -0.00002 2.08775 A12 2.07944 0.00000 0.00000 0.00002 0.00002 2.07946 A13 2.07161 0.00001 0.00000 -0.00002 -0.00002 2.07159 A14 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A15 2.09656 -0.00000 0.00000 0.00002 0.00002 2.09658 A16 2.12107 -0.00001 0.00000 0.00003 0.00003 2.12110 A17 2.08000 0.00000 0.00000 -0.00002 -0.00002 2.07999 A18 2.08212 0.00001 0.00000 -0.00002 -0.00002 2.08210 A19 2.07606 0.00000 0.00000 -0.00001 -0.00001 2.07605 A20 2.09288 -0.00000 0.00000 0.00001 0.00001 2.09289 A21 2.11424 -0.00000 0.00000 -0.00001 -0.00001 2.11423 A22 2.11089 0.00000 0.00000 -0.00001 -0.00001 2.11088 A23 2.06393 -0.00000 0.00000 0.00009 0.00009 2.06401 A24 2.10837 0.00000 0.00000 -0.00008 -0.00008 2.10829 A25 2.06747 0.00001 0.00000 -0.00002 -0.00002 2.06745 A26 2.06673 0.00002 0.00000 -0.00001 -0.00001 2.06672 A27 2.14899 -0.00003 0.00000 0.00002 0.00002 2.14902 A28 2.12867 -0.00000 0.00000 0.00000 0.00000 2.12867 A29 2.09457 0.00001 0.00000 0.00005 0.00005 2.09463 A30 1.60781 -0.00001 0.00000 0.00012 0.00012 1.60793 A31 1.64167 0.00000 0.00000 0.00001 0.00001 1.64168 A32 2.05985 -0.00001 0.00000 -0.00006 -0.00006 2.05979 A33 1.65278 0.00000 0.00000 0.00012 0.00012 1.65291 A34 1.60318 -0.00000 0.00000 -0.00009 -0.00009 1.60308 A35 1.46143 0.00000 0.00000 -0.00011 -0.00011 1.46133 A36 2.14164 -0.00000 0.00000 -0.00002 -0.00002 2.14162 A37 2.09013 0.00000 0.00000 0.00002 0.00002 2.09015 A38 2.05141 -0.00000 0.00000 0.00001 0.00001 2.05142 A39 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A40 2.09651 -0.00000 0.00000 -0.00001 -0.00001 2.09650 A41 2.06183 0.00000 0.00000 0.00001 0.00001 2.06184 A42 2.08966 0.00000 0.00000 -0.00001 -0.00001 2.08965 A43 2.08020 -0.00000 0.00000 0.00001 0.00001 2.08022 A44 2.11333 -0.00000 0.00000 -0.00001 -0.00001 2.11332 A45 2.08266 -0.00000 0.00000 0.00001 0.00001 2.08267 A46 2.17564 0.00001 0.00000 -0.00001 -0.00001 2.17563 A47 2.02489 -0.00000 0.00000 0.00000 0.00000 2.02489 A48 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A49 2.07589 -0.00000 0.00000 0.00000 0.00000 2.07589 A50 2.11008 -0.00000 0.00000 -0.00000 -0.00000 2.11008 A51 2.12057 -0.00000 0.00000 -0.00001 -0.00001 2.12056 A52 2.08203 0.00000 0.00000 0.00001 0.00001 2.08204 A53 2.08058 0.00000 0.00000 -0.00000 -0.00000 2.08058 A54 2.06312 0.00001 0.00000 -0.00001 -0.00001 2.06312 A55 1.84797 0.00000 0.00000 0.00000 0.00000 1.84798 A56 1.94089 -0.00000 0.00000 -0.00000 -0.00000 1.94088 A57 1.94069 -0.00000 0.00000 -0.00001 -0.00001 1.94068 A58 1.91043 -0.00000 0.00000 -0.00001 -0.00001 1.91042 A59 1.91049 0.00000 0.00000 0.00002 0.00002 1.91051 A60 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91218 A61 1.77697 -0.00000 0.00000 -0.00015 -0.00015 1.77681 A62 1.78739 0.00001 0.00000 0.00023 0.00023 1.78763 A63 1.54111 0.00001 0.00000 0.00093 0.00093 1.54203 A64 3.24948 -0.00001 0.00000 0.00013 0.00013 3.24961 A65 2.93895 0.00000 0.00000 -0.00011 -0.00011 2.93884 D1 2.21157 -0.00002 0.00000 -0.00029 -0.00029 2.21128 D2 -0.95093 -0.00002 0.00000 -0.00026 -0.00026 -0.95119 D3 -1.97097 -0.00002 0.00000 -0.00036 -0.00036 -1.97133 D4 1.14971 -0.00002 0.00000 -0.00032 -0.00032 1.14939 D5 0.07862 -0.00001 0.00000 -0.00030 -0.00030 0.07832 D6 -3.08388 -0.00002 0.00000 -0.00026 -0.00026 -3.08415 D7 -3.04244 0.00000 0.00000 -0.00021 -0.00021 -3.04265 D8 0.08409 0.00001 0.00000 -0.00038 -0.00038 0.08372 D9 1.54995 0.00001 0.00000 -0.00043 -0.00043 1.54952 D10 -1.38900 0.00000 0.00000 -0.00032 -0.00032 -1.38931 D11 1.13517 -0.00000 0.00000 -0.00017 -0.00017 1.13500 D12 -2.02148 0.00001 0.00000 -0.00034 -0.00034 -2.02181 D13 -0.55562 0.00000 0.00000 -0.00039 -0.00039 -0.55601 D14 2.78862 -0.00000 0.00000 -0.00028 -0.00028 2.78834 D15 -0.90739 0.00000 0.00000 -0.00021 -0.00021 -0.90761 D16 2.21914 0.00001 0.00000 -0.00038 -0.00038 2.21877 D17 -2.59818 0.00000 0.00000 -0.00043 -0.00043 -2.59861 D18 0.74605 -0.00000 0.00000 -0.00032 -0.00032 0.74573 D19 3.12271 -0.00001 0.00000 -0.00028 -0.00028 3.12243 D20 -0.02200 -0.00000 0.00000 -0.00007 -0.00007 -0.02207 D21 0.00160 -0.00000 0.00000 -0.00032 -0.00032 0.00128 D22 3.14007 -0.00000 0.00000 -0.00010 -0.00010 3.13997 D23 -3.12629 0.00001 0.00000 0.00027 0.00027 -3.12602 D24 0.01228 0.00000 0.00000 0.00034 0.00034 0.01262 D25 -0.00520 0.00000 0.00000 0.00030 0.00030 -0.00490 D26 3.13336 0.00000 0.00000 0.00037 0.00037 3.13374 D27 0.00253 0.00000 0.00000 0.00011 0.00011 0.00264 D28 3.13912 0.00000 0.00000 0.00023 0.00023 3.13935 D29 -3.13596 -0.00000 0.00000 -0.00010 -0.00010 -3.13606 D30 0.00063 0.00000 0.00000 0.00002 0.00002 0.00065 D31 -0.00323 0.00001 0.00000 0.00012 0.00012 -0.00311 D32 3.13864 0.00001 0.00000 0.00010 0.00010 3.13874 D33 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D34 0.00200 0.00000 0.00000 -0.00002 -0.00002 0.00198 D35 -0.00028 -0.00001 0.00000 -0.00013 -0.00013 -0.00041 D36 -3.13692 -0.00001 0.00000 -0.00024 -0.00024 -3.13716 D37 3.14104 -0.00001 0.00000 -0.00011 -0.00011 3.14093 D38 0.00439 -0.00001 0.00000 -0.00022 -0.00022 0.00418 D39 0.02617 -0.00006 0.00000 -0.00253 -0.00253 0.02364 D40 -3.11533 -0.00006 0.00000 -0.00256 -0.00256 -3.11788 D41 -3.11515 -0.00006 0.00000 -0.00255 -0.00255 -3.11770 D42 0.02654 -0.00006 0.00000 -0.00258 -0.00258 0.02396 D43 0.00456 0.00000 0.00000 -0.00009 -0.00009 0.00447 D44 -3.13393 0.00000 0.00000 -0.00016 -0.00016 -3.13409 D45 3.14114 0.00000 0.00000 0.00002 0.00002 3.14116 D46 0.00265 0.00000 0.00000 -0.00005 -0.00005 0.00260 D47 -0.01767 0.00001 0.00000 -0.00055 -0.00055 -0.01822 D48 3.12557 0.00000 0.00000 -0.00049 -0.00049 3.12507 D49 3.13869 0.00000 0.00000 -0.00039 -0.00039 3.13830 D50 -0.00126 -0.00000 0.00000 -0.00033 -0.00033 -0.00159 D51 1.64831 0.00000 0.00000 -0.00033 -0.00033 1.64797 D52 -1.49164 -0.00000 0.00000 -0.00027 -0.00027 -1.49192 D53 -1.69238 0.00001 0.00000 -0.00050 -0.00050 -1.69289 D54 1.45086 0.00000 0.00000 -0.00045 -0.00045 1.45041 D55 2.83974 0.00001 0.00000 -0.00523 -0.00523 2.83451 D56 0.70494 0.00001 0.00000 -0.00526 -0.00526 0.69969 D57 -1.34970 0.00002 0.00000 -0.00519 -0.00519 -1.35488 D58 1.00712 0.00001 0.00000 -0.00167 -0.00167 1.00545 D59 3.14040 0.00001 0.00000 -0.00167 -0.00167 3.13873 D60 -3.13451 -0.00000 0.00000 -0.00004 -0.00004 -3.13456 D61 0.00251 -0.00000 0.00000 -0.00003 -0.00003 0.00249 D62 0.00547 0.00000 0.00000 -0.00010 -0.00010 0.00537 D63 -3.14069 0.00000 0.00000 -0.00008 -0.00008 -3.14078 D64 3.13292 0.00000 0.00000 0.00006 0.00006 3.13298 D65 -0.00986 -0.00000 0.00000 0.00006 0.00006 -0.00981 D66 -0.00711 -0.00000 0.00000 0.00011 0.00011 -0.00700 D67 3.13329 -0.00000 0.00000 0.00011 0.00011 3.13340 D68 -0.00093 -0.00000 0.00000 0.00002 0.00002 -0.00091 D69 3.14026 -0.00000 0.00000 -0.00004 -0.00004 3.14022 D70 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13804 D71 0.00314 -0.00000 0.00000 -0.00005 -0.00005 0.00309 D72 -0.00218 -0.00000 0.00000 0.00006 0.00006 -0.00212 D73 3.14058 -0.00000 0.00000 -0.00005 -0.00005 3.14053 D74 3.13983 0.00000 0.00000 0.00011 0.00011 3.13994 D75 -0.00060 -0.00000 0.00000 0.00001 0.00001 -0.00060 D76 0.00057 -0.00000 0.00000 -0.00005 -0.00005 0.00052 D77 -3.13794 0.00000 0.00000 -0.00004 -0.00004 -3.13798 D78 3.14109 0.00000 0.00000 0.00005 0.00005 3.14114 D79 0.00259 0.00000 0.00000 0.00005 0.00005 0.00264 D80 0.00265 0.00000 0.00000 0.00101 0.00101 0.00365 D81 -3.13782 0.00000 0.00000 0.00090 0.00090 -3.13691 D82 0.00421 0.00000 0.00000 -0.00004 -0.00004 0.00417 D83 -3.13620 0.00000 0.00000 -0.00004 -0.00004 -3.13624 D84 -3.14053 0.00000 0.00000 -0.00004 -0.00004 -3.14058 D85 0.00225 0.00000 0.00000 -0.00005 -0.00005 0.00220 D86 3.14007 0.00001 0.00000 -0.00111 -0.00111 3.13896 D87 -1.06951 0.00001 0.00000 -0.00112 -0.00112 -1.07063 D88 1.06649 0.00001 0.00000 -0.00113 -0.00113 1.06536 D89 -2.10000 -0.00000 0.00000 0.00142 0.00142 -2.09858 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000048 0.000300 YES Maximum Displacement 0.006747 0.001800 NO RMS Displacement 0.001030 0.001200 YES Predicted change in Energy=-2.827198D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048327 0.023431 -0.026936 2 6 0 0.073566 0.000630 1.480998 3 6 0 1.196994 0.453429 2.181114 4 6 0 1.226055 0.459520 3.567547 5 6 0 0.111205 0.001004 4.260714 6 6 0 -1.023729 -0.456061 3.594504 7 6 0 -1.035838 -0.450653 2.209916 8 1 0 -1.905486 -0.793055 1.661297 9 1 0 -1.876968 -0.802740 4.159266 10 7 0 0.131801 -0.000584 5.718498 11 8 0 1.132630 0.430490 6.291537 12 8 0 -0.852762 -0.433146 6.317818 13 1 0 2.094670 0.807385 4.107173 14 1 0 2.063449 0.804168 1.633748 15 6 0 -0.296940 -1.303581 -0.659573 16 6 0 -0.250804 -1.507605 -2.115724 17 6 0 0.091394 -0.492713 -3.008038 18 6 0 0.120751 -0.706215 -4.386016 19 6 0 -0.197274 -1.963214 -4.897653 20 6 0 -0.539727 -2.995310 -4.016667 21 6 0 -0.561815 -2.766155 -2.652862 22 1 0 -0.824398 -3.578035 -1.984200 23 1 0 -0.782521 -3.970810 -4.420967 24 8 0 -0.202008 -2.282942 -6.226409 25 6 0 0.145820 -1.266834 -7.165853 26 1 0 0.080140 -1.732842 -8.146174 27 1 0 -0.550809 -0.426110 -7.114922 28 1 0 1.164983 -0.908105 -7.000661 29 1 0 0.390709 0.110683 -5.040372 30 1 0 0.339718 0.494384 -2.638932 31 1 0 -0.572065 -2.133921 -0.044478 32 1 0 -0.698179 0.754489 -0.349371 33 1 0 1.019537 0.349216 -0.396012 34 8 0 -2.321207 -0.887515 -0.610722 35 1 0 -2.669567 -1.527458 -1.243262 36 8 0 1.618210 -2.082964 -0.421822 37 1 0 1.752906 -2.015972 0.532800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508318 0.000000 3 C 2.525831 1.399028 0.000000 4 C 3.807562 2.427447 1.386750 0.000000 5 C 4.288170 2.779971 2.389218 1.390542 0.000000 6 C 3.807105 2.424774 2.785041 2.429103 1.393132 7 C 2.530549 1.402055 2.409095 2.790652 2.392796 8 H 2.708167 2.139882 3.383685 3.874182 3.384456 9 H 4.681198 3.409268 3.865267 3.401791 2.146888 10 N 5.746091 4.237901 3.722076 2.456762 1.457931 11 O 6.423746 4.944460 4.110991 2.725746 2.313441 12 O 6.424666 4.943792 4.701046 3.561225 2.312876 13 H 4.678992 3.410647 2.154253 1.080138 2.146616 14 H 2.725461 2.151427 1.083223 2.135320 3.370057 15 C 1.510099 2.533828 3.659020 4.826653 5.106638 16 C 2.607025 3.913617 4.940100 6.192758 6.562462 17 C 3.025761 4.516099 5.389327 6.740365 7.285527 18 C 4.420317 5.909629 6.755019 8.114173 8.675609 19 C 5.266019 6.679613 7.608752 8.919368 9.371713 20 C 5.037515 6.290954 7.302226 8.519046 8.827041 21 C 3.879375 5.014739 6.068481 7.231524 7.477142 22 H 4.190834 5.061697 6.139102 7.164364 7.258362 23 H 5.995980 7.165083 8.190229 9.352997 9.588829 24 O 6.619327 8.043306 8.951614 10.270445 10.737517 25 C 7.255234 8.739549 9.561907 10.924884 11.496741 26 H 8.307077 9.781994 10.615085 11.972086 12.527492 27 H 7.127453 8.629125 9.499721 10.865391 11.402885 28 H 7.123729 8.599740 9.282231 10.656508 11.347048 29 H 5.025871 6.530005 7.274438 8.655390 9.305932 30 H 2.670061 4.157939 4.895860 6.269545 6.921038 31 H 2.244852 2.701893 3.844114 4.796446 4.853807 32 H 1.093472 2.124652 3.175795 4.374006 4.740857 33 H 1.088854 2.130620 2.585330 3.970468 4.757249 34 O 2.604864 3.301368 4.687240 5.644067 5.516972 35 H 3.357328 4.157093 5.531778 6.501372 6.353160 36 O 2.656571 3.216832 3.658687 4.746902 5.342296 37 H 2.716259 2.790331 3.020583 3.951623 4.545406 6 7 8 9 10 6 C 0.000000 7 C 1.384651 0.000000 8 H 2.151361 1.083748 0.000000 9 H 1.080352 2.152076 2.498151 0.000000 10 N 2.460500 3.725063 4.608626 2.666423 0.000000 11 O 3.565086 4.705135 5.671538 3.889102 1.231201 12 O 2.728772 4.112017 4.787584 2.417632 1.231121 13 H 3.403459 3.870701 4.954288 4.285922 2.664965 14 H 3.868256 3.392953 4.278356 4.948463 4.589562 15 C 4.398146 3.083412 2.869581 5.095934 6.523911 16 C 5.857462 4.521569 4.185025 6.520486 7.987023 17 C 6.696149 5.338490 5.087281 7.439141 8.740496 18 C 8.066047 6.701443 6.378336 8.776221 10.129129 19 C 8.664368 7.314956 6.878014 9.284173 10.801059 20 C 8.038157 6.744757 6.241353 8.569799 10.207486 21 C 6.676787 5.406742 4.930572 7.210389 8.843594 22 H 6.395967 5.236013 4.713227 6.822928 8.546581 23 H 8.755536 7.511610 6.953639 9.211671 10.927371 24 O 10.023126 8.673186 8.205943 10.623500 12.165583 25 C 10.854054 9.485121 9.074739 11.513704 12.946432 26 H 11.861375 10.494667 10.050492 12.494768 13.972563 27 H 10.719905 9.337476 8.887734 11.358163 12.858604 28 H 10.828311 9.480908 9.190785 11.567565 12.793283 29 H 8.768291 7.410589 7.141542 9.518931 10.762561 30 H 6.451206 5.128019 5.019005 7.267168 8.374656 31 H 4.032544 2.851451 2.546684 4.598509 6.185342 32 H 4.138304 2.848918 2.809852 4.913483 6.170741 33 H 4.554956 3.413975 3.754073 5.519720 6.188512 34 O 4.421937 3.130338 2.311669 4.791380 6.845649 35 H 5.221174 3.969007 3.091865 5.508243 7.658010 36 O 5.075188 4.078536 4.291816 5.902679 6.652011 37 H 4.417811 3.611099 4.019063 5.272492 5.794932 11 12 13 14 15 11 O 0.000000 12 O 2.165257 0.000000 13 H 2.416406 3.887573 0.000000 14 H 4.764563 5.654710 2.473624 0.000000 15 C 7.305382 7.053410 5.735664 3.908115 0.000000 16 C 8.737971 8.522995 7.041652 4.975801 1.471097 17 C 9.403115 9.373718 7.505305 5.207406 2.514676 18 C 10.785460 10.751482 8.849949 6.503298 3.797063 19 C 11.519394 11.338323 9.696191 7.445030 4.290265 20 C 10.990539 10.651961 9.348653 7.289701 3.767090 21 C 9.648417 9.273656 8.094762 6.165569 2.486460 22 H 9.401386 8.877761 8.053427 6.374395 2.684398 23 H 11.738696 11.306702 10.190120 8.219460 4.636592 24 O 12.878003 12.696570 11.027591 8.743261 5.653125 25 C 13.599855 13.546276 11.626759 9.241175 6.521431 26 H 14.636777 14.552202 12.674999 10.296446 7.508372 27 H 13.538865 13.436136 11.595494 9.213422 6.519657 28 H 13.359469 13.478827 11.277908 8.848285 6.519433 29 H 11.360673 11.438989 9.330941 6.915408 4.654503 30 H 8.965828 9.083265 6.977662 4.617684 2.748795 31 H 7.044663 6.591680 5.744472 4.288909 1.069346 32 H 6.896267 6.773905 5.259619 3.400267 2.119639 33 H 6.688999 7.013780 4.652366 2.327371 2.129392 34 O 7.829898 7.097003 6.680657 5.208132 2.067161 35 H 8.663917 7.852913 7.535025 6.009584 2.453604 36 O 7.184875 7.365484 5.393786 3.571993 2.081288 37 H 6.287525 6.539211 4.567744 3.043306 2.476111 16 17 18 19 20 16 C 0.000000 17 C 1.394034 0.000000 18 C 2.436085 1.394729 0.000000 19 C 2.819500 2.411711 1.393901 0.000000 20 C 2.431117 2.771036 2.410935 1.399512 0.000000 21 C 1.403280 2.391939 2.777242 2.411782 1.383099 22 H 2.152438 3.377297 3.861266 3.389563 2.133431 23 H 3.415296 3.854511 3.387433 2.144804 1.083516 24 O 4.183452 3.694444 2.444849 1.366690 2.346164 25 C 5.071399 4.229616 2.835915 2.397371 3.657181 26 H 6.043723 5.285687 3.897999 3.268473 4.362441 27 H 5.123633 4.157326 2.824248 2.721021 4.024934 28 H 5.121178 4.155260 2.822684 2.718757 4.020781 29 H 3.403522 2.141041 1.080916 2.160356 3.400128 30 H 2.151842 1.082712 2.131124 3.380824 3.853510 31 H 2.187587 3.452018 4.622477 4.870618 4.064643 32 H 2.904688 3.040962 4.370218 5.322000 5.247395 33 H 2.831776 2.897063 4.223965 5.205068 5.169749 34 O 2.633650 3.423980 4.499875 4.903672 4.383712 35 H 2.571380 3.436283 4.282198 4.433586 3.792437 36 O 2.587190 3.398320 4.455632 4.831499 4.290918 37 H 3.359757 4.197437 5.345479 5.770252 5.187767 21 22 23 24 25 21 C 0.000000 22 H 1.084070 0.000000 23 H 2.150837 2.468574 0.000000 24 O 3.623975 4.478948 2.538802 0.000000 25 C 4.807889 5.756083 3.963294 1.426889 0.000000 26 H 5.626395 6.495602 4.430559 2.016857 1.087431 27 H 5.038443 6.027751 4.458249 2.087808 1.093025 28 H 5.033641 6.020884 4.452837 2.087656 1.093008 29 H 3.857940 4.941994 4.291702 2.736317 2.544639 30 H 3.382909 4.285841 4.936905 4.569136 4.861327 31 H 2.683932 2.431390 4.751011 6.194790 7.209797 32 H 4.209465 4.632425 6.238065 6.634135 7.159784 33 H 4.159277 4.620145 6.173354 6.512600 7.014681 34 O 3.285587 3.371317 5.137337 6.162319 7.014261 35 H 2.822049 2.856309 4.430431 5.611716 6.562881 36 O 3.193243 3.262299 5.031961 6.086577 6.950967 37 H 4.008635 3.926554 5.898270 7.041298 7.900202 26 27 28 29 30 26 H 0.000000 27 H 1.780204 0.000000 28 H 1.780246 1.785866 0.000000 29 H 3.625057 2.340589 2.340974 0.000000 30 H 5.946228 4.655624 4.655397 2.432436 0.000000 31 H 8.137795 7.273805 7.273819 5.560947 3.804015 32 H 8.220872 6.869368 7.104594 4.858565 2.527247 33 H 8.079755 6.943405 6.724835 4.692804 2.348173 34 O 7.953873 6.756613 7.279098 5.288921 3.619918 35 H 7.433254 6.338651 6.945143 5.144593 3.884783 36 O 7.883772 7.228236 6.698271 5.258312 3.632195 37 H 8.843241 8.143858 7.637150 6.118700 4.284726 31 32 33 34 35 31 H 0.000000 32 H 2.907194 0.000000 33 H 2.970310 1.765494 0.000000 34 O 2.221184 2.323510 3.568777 0.000000 35 H 2.490862 3.145265 4.224834 0.964878 0.000000 36 O 2.223126 3.663611 2.504910 4.121139 4.400952 37 H 2.398469 3.802828 2.644738 4.379435 4.790753 36 37 36 O 0.000000 37 H 0.966403 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.221015 -0.488430 -0.737263 2 6 0 1.701460 -0.344124 -0.487303 3 6 0 2.503003 -1.473161 -0.287085 4 6 0 3.869097 -1.357435 -0.078584 5 6 0 4.437709 -0.088508 -0.067967 6 6 0 3.668440 1.056208 -0.264609 7 6 0 2.306683 0.920519 -0.475478 8 1 0 1.681084 1.790305 -0.638603 9 1 0 4.138072 2.029100 -0.255268 10 7 0 5.872408 0.045551 0.153906 11 8 0 6.541493 -0.977536 0.300448 12 8 0 6.357071 1.176807 0.185849 13 1 0 4.486778 -2.229597 0.077949 14 1 0 2.051589 -2.457831 -0.291624 15 6 0 -0.645227 0.329233 0.190881 16 6 0 -2.112563 0.224588 0.180673 17 6 0 -2.801827 -0.614040 -0.693941 18 6 0 -4.194406 -0.691418 -0.691892 19 6 0 -4.928466 0.084149 0.203994 20 6 0 -4.253384 0.929272 1.092062 21 6 0 -2.871781 0.991890 1.077348 22 1 0 -2.364501 1.648064 1.775423 23 1 0 -4.830062 1.526809 1.788050 24 8 0 -6.292316 0.088402 0.291950 25 6 0 -7.027573 -0.760701 -0.588069 26 1 0 -8.076126 -0.602273 -0.347350 27 1 0 -6.849870 -0.495509 -1.633439 28 1 0 -6.771986 -1.811364 -0.428543 29 1 0 -4.686512 -1.354878 -1.389053 30 1 0 -2.257574 -1.225213 -1.402828 31 1 0 -0.194271 0.999050 0.891940 32 1 0 0.010577 -0.169991 -1.761954 33 1 0 -0.056292 -1.537534 -0.647359 34 8 0 -0.583273 1.966832 -1.069114 35 1 0 -1.328543 2.489886 -0.749776 36 8 0 -0.492348 -1.023553 1.765161 37 1 0 0.462690 -1.073746 1.904150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1786051 0.0974604 0.0952039 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.5235987369 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.47D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000493 0.000005 0.000005 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23385792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1789 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-14 for 2734 2728. Error on total polarization charges = 0.02544 SCF Done: E(RB3LYP) = -1012.37350532 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020111 0.000004501 0.000002945 2 6 0.000010751 -0.000010467 -0.000002506 3 6 -0.000004599 0.000002927 -0.000001541 4 6 -0.000011372 0.000037140 -0.000009487 5 6 -0.000012104 0.000004821 -0.000567846 6 6 0.000009850 -0.000041759 -0.000013203 7 6 -0.000012612 0.000010461 0.000006520 8 1 -0.000000539 -0.000001143 -0.000005633 9 1 0.000000566 -0.000013457 -0.000000659 10 7 0.000001494 0.000006356 0.000529016 11 8 0.000057728 -0.000030226 0.000030144 12 8 -0.000065373 0.000032372 0.000035103 13 1 -0.000003530 0.000005368 0.000000886 14 1 -0.000002823 0.000004594 0.000000511 15 6 0.000059613 -0.000016567 0.000018538 16 6 -0.000017679 0.000006437 -0.000001732 17 6 0.000019890 -0.000002916 -0.000000760 18 6 -0.000000006 0.000000031 0.000005496 19 6 -0.000010496 0.000003132 0.000012251 20 6 0.000005303 0.000002419 0.000000906 21 6 -0.000003309 -0.000000305 0.000000455 22 1 0.000012236 -0.000003926 0.000001083 23 1 0.000007618 -0.000002819 0.000001037 24 8 0.000029836 -0.000003052 -0.000018723 25 6 -0.000004742 -0.000001802 -0.000003040 26 1 -0.000001936 0.000002710 -0.000002127 27 1 0.000003832 -0.000000642 0.000003266 28 1 0.000002407 -0.000003997 -0.000004442 29 1 -0.000001947 0.000001062 0.000002948 30 1 -0.000003792 0.000001097 0.000000950 31 1 -0.000002516 -0.000008309 -0.000016685 32 1 -0.000016669 -0.000010798 0.000003858 33 1 -0.000010063 0.000015856 -0.000006045 34 8 0.000006768 0.000022435 -0.000031244 35 1 -0.000003862 -0.000031703 0.000024406 36 8 -0.000023052 0.000027595 0.000003361 37 1 0.000005240 -0.000007428 0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567846 RMS 0.000075441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000594339 RMS 0.000044327 Search for a saddle point. Step number 54 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 32 33 36 38 39 41 43 44 45 46 47 48 49 50 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03765 0.00108 0.00125 0.00283 0.00490 Eigenvalues --- 0.00572 0.00593 0.01292 0.01419 0.01472 Eigenvalues --- 0.01592 0.01719 0.01808 0.01894 0.02085 Eigenvalues --- 0.02099 0.02201 0.02274 0.02302 0.02404 Eigenvalues --- 0.02588 0.02605 0.02659 0.02716 0.02858 Eigenvalues --- 0.03048 0.03139 0.03157 0.03669 0.03751 Eigenvalues --- 0.04017 0.04510 0.04859 0.06118 0.07346 Eigenvalues --- 0.07812 0.08387 0.08789 0.08842 0.09022 Eigenvalues --- 0.10171 0.10775 0.10834 0.11081 0.11562 Eigenvalues --- 0.11811 0.11843 0.12113 0.12348 0.12712 Eigenvalues --- 0.13648 0.14738 0.15915 0.17693 0.18215 Eigenvalues --- 0.18576 0.18792 0.19036 0.19175 0.19562 Eigenvalues --- 0.19659 0.20183 0.22188 0.23597 0.23980 Eigenvalues --- 0.25050 0.27124 0.27452 0.29443 0.29721 Eigenvalues --- 0.31378 0.32511 0.32667 0.33077 0.33186 Eigenvalues --- 0.33214 0.33491 0.34002 0.34523 0.34696 Eigenvalues --- 0.34713 0.34920 0.34963 0.35306 0.35315 Eigenvalues --- 0.35634 0.38229 0.38730 0.38980 0.39267 Eigenvalues --- 0.41288 0.42458 0.43256 0.43409 0.44038 Eigenvalues --- 0.45049 0.48006 0.48762 0.49476 0.49523 Eigenvalues --- 0.50233 0.61765 0.91645 1.04407 1.96588 Eigenvectors required to have negative eigenvalues: R20 R21 D12 D16 D8 1 -0.58376 0.50325 -0.20782 -0.20178 -0.20103 D47 D50 D48 D49 D7 1 -0.19306 0.17886 -0.16884 0.15464 0.15347 RFO step: Lambda0=1.259619423D-09 Lambda=-9.23468644D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00203226 RMS(Int)= 0.00000624 Iteration 2 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85031 0.00000 0.00000 -0.00002 -0.00002 2.85029 R2 2.85367 -0.00000 0.00000 0.00001 0.00001 2.85368 R3 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06635 R4 2.05764 -0.00000 0.00000 0.00001 0.00001 2.05764 R5 2.64378 0.00000 0.00000 0.00001 0.00001 2.64379 R6 2.64950 0.00000 0.00000 0.00002 0.00002 2.64952 R7 2.62058 0.00000 0.00000 -0.00001 -0.00001 2.62057 R8 2.04699 0.00000 0.00000 -0.00000 -0.00000 2.04699 R9 2.62774 0.00001 0.00000 -0.00001 -0.00001 2.62774 R10 2.04117 0.00000 0.00000 -0.00000 -0.00000 2.04116 R11 2.63264 0.00002 0.00000 -0.00001 -0.00001 2.63263 R12 2.75509 0.00059 0.00000 0.00028 0.00028 2.75537 R13 2.61661 0.00000 0.00000 0.00000 0.00000 2.61662 R14 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R15 2.04799 0.00000 0.00000 -0.00002 -0.00002 2.04797 R16 2.32663 0.00005 0.00000 0.00012 0.00012 2.32676 R17 2.32648 0.00006 0.00000 0.00009 0.00009 2.32657 R18 2.77997 0.00000 0.00000 -0.00001 -0.00001 2.77996 R19 2.02077 0.00000 0.00000 -0.00001 -0.00001 2.02076 R20 3.90637 -0.00000 0.00000 0.00006 0.00006 3.90643 R21 3.93306 -0.00002 0.00000 0.00026 0.00026 3.93333 R22 2.63434 0.00000 0.00000 0.00002 0.00002 2.63436 R23 2.65181 -0.00000 0.00000 0.00001 0.00001 2.65182 R24 2.63566 0.00000 0.00000 -0.00002 -0.00002 2.63564 R25 2.04603 0.00000 0.00000 -0.00000 -0.00000 2.04603 R26 2.63409 0.00001 0.00000 0.00001 0.00001 2.63410 R27 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04263 R28 2.64469 0.00000 0.00000 -0.00000 -0.00000 2.64469 R29 2.58267 0.00003 0.00000 0.00002 0.00002 2.58269 R30 2.61368 0.00000 0.00000 0.00001 0.00001 2.61369 R31 2.04755 0.00000 0.00000 -0.00000 -0.00000 2.04755 R32 2.04860 0.00000 0.00000 -0.00001 -0.00001 2.04858 R33 2.69643 -0.00000 0.00000 0.00001 0.00001 2.69644 R34 2.05495 0.00000 0.00000 -0.00000 -0.00000 2.05495 R35 2.06552 -0.00000 0.00000 0.00001 0.00001 2.06552 R36 2.06549 -0.00000 0.00000 -0.00001 -0.00001 2.06548 R37 4.20110 -0.00001 0.00000 0.00009 0.00009 4.20119 R38 1.82335 0.00000 0.00000 -0.00002 -0.00002 1.82334 R39 1.82624 0.00000 0.00000 0.00000 0.00000 1.82624 A1 1.99256 0.00001 0.00000 0.00005 0.00005 1.99261 A2 1.89265 -0.00000 0.00000 -0.00001 -0.00001 1.89264 A3 1.90548 -0.00000 0.00000 0.00003 0.00003 1.90550 A4 1.88377 0.00000 0.00000 -0.00005 -0.00005 1.88371 A5 1.90166 -0.00000 0.00000 -0.00002 -0.00002 1.90164 A6 1.88488 0.00000 0.00000 0.00001 0.00001 1.88490 A7 2.10464 -0.00000 0.00000 -0.00005 -0.00005 2.10459 A8 2.10759 0.00000 0.00000 0.00006 0.00006 2.10766 A9 2.07077 0.00000 0.00000 -0.00001 -0.00001 2.07075 A10 2.11597 0.00000 0.00000 0.00003 0.00003 2.11599 A11 2.08775 -0.00000 0.00000 0.00001 0.00001 2.08776 A12 2.07946 -0.00000 0.00000 -0.00004 -0.00004 2.07943 A13 2.07159 0.00000 0.00000 -0.00003 -0.00003 2.07156 A14 2.11501 -0.00000 0.00000 0.00002 0.00002 2.11502 A15 2.09658 -0.00000 0.00000 0.00001 0.00001 2.09659 A16 2.12110 -0.00001 0.00000 0.00003 0.00003 2.12113 A17 2.07999 0.00000 0.00000 -0.00003 -0.00003 2.07996 A18 2.08210 0.00001 0.00000 0.00000 0.00000 2.08210 A19 2.07605 0.00000 0.00000 -0.00000 -0.00000 2.07605 A20 2.09289 -0.00000 0.00000 0.00000 0.00000 2.09289 A21 2.11423 -0.00000 0.00000 0.00000 0.00000 2.11423 A22 2.11088 0.00000 0.00000 -0.00000 -0.00000 2.11087 A23 2.06401 -0.00001 0.00000 0.00011 0.00011 2.06412 A24 2.10829 0.00000 0.00000 -0.00010 -0.00010 2.10819 A25 2.06745 0.00000 0.00000 -0.00001 -0.00001 2.06744 A26 2.06672 0.00001 0.00000 -0.00001 -0.00001 2.06671 A27 2.14902 -0.00001 0.00000 0.00003 0.00003 2.14904 A28 2.12867 -0.00000 0.00000 -0.00008 -0.00008 2.12859 A29 2.09463 0.00001 0.00000 -0.00001 -0.00001 2.09461 A30 1.60793 -0.00000 0.00000 0.00026 0.00026 1.60819 A31 1.64168 -0.00000 0.00000 0.00003 0.00003 1.64171 A32 2.05979 -0.00001 0.00000 0.00010 0.00010 2.05989 A33 1.65291 -0.00000 0.00000 0.00014 0.00014 1.65305 A34 1.60308 0.00000 0.00000 -0.00001 -0.00001 1.60308 A35 1.46133 -0.00000 0.00000 -0.00036 -0.00036 1.46097 A36 2.14162 -0.00000 0.00000 -0.00004 -0.00004 2.14158 A37 2.09015 0.00000 0.00000 0.00003 0.00003 2.09018 A38 2.05142 -0.00000 0.00000 0.00000 0.00000 2.05142 A39 2.12484 0.00000 0.00000 0.00000 0.00000 2.12484 A40 2.09650 -0.00000 0.00000 -0.00001 -0.00001 2.09649 A41 2.06184 0.00000 0.00000 0.00001 0.00001 2.06185 A42 2.08965 0.00000 0.00000 -0.00001 -0.00001 2.08965 A43 2.08022 -0.00000 0.00000 0.00001 0.00001 2.08023 A44 2.11332 0.00000 0.00000 -0.00000 -0.00000 2.11331 A45 2.08267 -0.00001 0.00000 0.00001 0.00001 2.08267 A46 2.17563 0.00001 0.00000 -0.00003 -0.00003 2.17559 A47 2.02489 -0.00000 0.00000 0.00002 0.00002 2.02492 A48 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A49 2.07589 -0.00000 0.00000 0.00000 0.00000 2.07590 A50 2.11008 -0.00000 0.00000 -0.00001 -0.00001 2.11007 A51 2.12056 -0.00000 0.00000 -0.00001 -0.00001 2.12055 A52 2.08204 -0.00000 0.00000 0.00001 0.00001 2.08205 A53 2.08058 0.00000 0.00000 0.00000 0.00000 2.08058 A54 2.06312 0.00002 0.00000 -0.00002 -0.00002 2.06309 A55 1.84798 0.00000 0.00000 0.00000 0.00000 1.84798 A56 1.94088 -0.00000 0.00000 -0.00001 -0.00001 1.94087 A57 1.94068 -0.00000 0.00000 0.00001 0.00001 1.94069 A58 1.91042 -0.00000 0.00000 0.00000 0.00000 1.91042 A59 1.91051 -0.00000 0.00000 0.00000 0.00000 1.91051 A60 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A61 1.77681 0.00000 0.00000 -0.00011 -0.00011 1.77670 A62 1.78763 0.00001 0.00000 0.00043 0.00043 1.78806 A63 1.54203 0.00000 0.00000 0.00120 0.00120 1.54323 A64 3.24961 -0.00000 0.00000 0.00030 0.00030 3.24991 A65 2.93884 0.00000 0.00000 -0.00033 -0.00033 2.93851 D1 2.21128 -0.00001 0.00000 -0.00004 -0.00004 2.21123 D2 -0.95119 -0.00002 0.00000 -0.00008 -0.00008 -0.95127 D3 -1.97133 -0.00001 0.00000 -0.00009 -0.00009 -1.97142 D4 1.14939 -0.00001 0.00000 -0.00012 -0.00012 1.14926 D5 0.07832 -0.00001 0.00000 -0.00007 -0.00007 0.07825 D6 -3.08415 -0.00001 0.00000 -0.00010 -0.00010 -3.08425 D7 -3.04265 0.00000 0.00000 -0.00043 -0.00043 -3.04308 D8 0.08372 0.00001 0.00000 -0.00049 -0.00049 0.08323 D9 1.54952 0.00001 0.00000 -0.00076 -0.00076 1.54877 D10 -1.38931 0.00000 0.00000 -0.00042 -0.00042 -1.38974 D11 1.13500 -0.00000 0.00000 -0.00041 -0.00041 1.13459 D12 -2.02181 0.00001 0.00000 -0.00047 -0.00047 -2.02228 D13 -0.55601 0.00000 0.00000 -0.00073 -0.00073 -0.55674 D14 2.78834 0.00000 0.00000 -0.00040 -0.00040 2.78794 D15 -0.90761 0.00000 0.00000 -0.00038 -0.00038 -0.90798 D16 2.21877 0.00001 0.00000 -0.00044 -0.00044 2.21832 D17 -2.59861 0.00000 0.00000 -0.00071 -0.00071 -2.59932 D18 0.74573 0.00000 0.00000 -0.00037 -0.00037 0.74536 D19 3.12243 0.00000 0.00000 0.00039 0.00039 3.12283 D20 -0.02207 -0.00000 0.00000 0.00031 0.00031 -0.02175 D21 0.00128 0.00000 0.00000 0.00042 0.00042 0.00170 D22 3.13997 -0.00000 0.00000 0.00035 0.00035 3.14031 D23 -3.12602 0.00000 0.00000 0.00009 0.00009 -3.12593 D24 0.01262 0.00000 0.00000 0.00027 0.00027 0.01289 D25 -0.00490 0.00000 0.00000 0.00005 0.00005 -0.00485 D26 3.13374 -0.00000 0.00000 0.00024 0.00024 3.13397 D27 0.00264 -0.00001 0.00000 -0.00055 -0.00055 0.00208 D28 3.13935 -0.00000 0.00000 -0.00027 -0.00027 3.13908 D29 -3.13606 -0.00000 0.00000 -0.00048 -0.00048 -3.13654 D30 0.00065 0.00000 0.00000 -0.00019 -0.00019 0.00045 D31 -0.00311 0.00001 0.00000 0.00022 0.00022 -0.00289 D32 3.13874 0.00001 0.00000 0.00024 0.00024 3.13898 D33 -3.13987 0.00000 0.00000 -0.00006 -0.00006 -3.13993 D34 0.00198 0.00000 0.00000 -0.00004 -0.00004 0.00194 D35 -0.00041 -0.00000 0.00000 0.00024 0.00024 -0.00016 D36 -3.13716 -0.00001 0.00000 -0.00005 -0.00005 -3.13721 D37 3.14093 -0.00000 0.00000 0.00022 0.00022 3.14115 D38 0.00418 -0.00001 0.00000 -0.00007 -0.00007 0.00410 D39 0.02364 -0.00006 0.00000 -0.00624 -0.00624 0.01740 D40 -3.11788 -0.00006 0.00000 -0.00624 -0.00624 -3.12412 D41 -3.11770 -0.00006 0.00000 -0.00622 -0.00622 -3.12392 D42 0.02396 -0.00006 0.00000 -0.00622 -0.00622 0.01774 D43 0.00447 -0.00000 0.00000 -0.00038 -0.00038 0.00409 D44 -3.13409 0.00000 0.00000 -0.00057 -0.00057 -3.13466 D45 3.14116 0.00000 0.00000 -0.00008 -0.00008 3.14108 D46 0.00260 0.00000 0.00000 -0.00027 -0.00027 0.00233 D47 -0.01822 0.00001 0.00000 -0.00146 -0.00146 -0.01969 D48 3.12507 0.00001 0.00000 -0.00127 -0.00127 3.12380 D49 3.13830 0.00000 0.00000 -0.00140 -0.00140 3.13690 D50 -0.00159 0.00000 0.00000 -0.00121 -0.00121 -0.00280 D51 1.64797 0.00001 0.00000 -0.00107 -0.00107 1.64690 D52 -1.49192 0.00000 0.00000 -0.00088 -0.00088 -1.49279 D53 -1.69289 0.00001 0.00000 -0.00149 -0.00149 -1.69438 D54 1.45041 0.00001 0.00000 -0.00130 -0.00130 1.44911 D55 2.83451 0.00002 0.00000 -0.00815 -0.00815 2.82636 D56 0.69969 0.00002 0.00000 -0.00812 -0.00812 0.69157 D57 -1.35488 0.00003 0.00000 -0.00819 -0.00819 -1.36307 D58 1.00545 0.00001 0.00000 -0.00195 -0.00195 1.00350 D59 3.13873 0.00001 0.00000 -0.00203 -0.00203 3.13669 D60 -3.13456 0.00000 0.00000 0.00021 0.00021 -3.13435 D61 0.00249 -0.00000 0.00000 0.00011 0.00011 0.00260 D62 0.00537 0.00000 0.00000 0.00002 0.00002 0.00539 D63 -3.14078 0.00000 0.00000 -0.00008 -0.00008 -3.14085 D64 3.13298 -0.00000 0.00000 -0.00017 -0.00017 3.13281 D65 -0.00981 -0.00000 0.00000 -0.00015 -0.00015 -0.00996 D66 -0.00700 -0.00000 0.00000 0.00001 0.00001 -0.00699 D67 3.13340 -0.00000 0.00000 0.00003 0.00003 3.13344 D68 -0.00091 -0.00000 0.00000 -0.00002 -0.00002 -0.00094 D69 3.14022 -0.00000 0.00000 -0.00013 -0.00013 3.14009 D70 -3.13804 0.00000 0.00000 0.00007 0.00007 -3.13797 D71 0.00309 0.00000 0.00000 -0.00004 -0.00004 0.00305 D72 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D73 3.14053 -0.00000 0.00000 -0.00015 -0.00015 3.14038 D74 3.13994 -0.00000 0.00000 0.00011 0.00011 3.14005 D75 -0.00060 -0.00000 0.00000 -0.00003 -0.00003 -0.00063 D76 0.00052 0.00000 0.00000 0.00003 0.00003 0.00055 D77 -3.13798 0.00000 0.00000 0.00002 0.00002 -3.13797 D78 3.14114 0.00000 0.00000 0.00017 0.00017 3.14131 D79 0.00264 0.00000 0.00000 0.00015 0.00015 0.00279 D80 0.00365 -0.00000 0.00000 0.00090 0.00090 0.00456 D81 -3.13691 -0.00000 0.00000 0.00076 0.00076 -3.13615 D82 0.00417 0.00000 0.00000 -0.00004 -0.00004 0.00413 D83 -3.13624 0.00000 0.00000 -0.00006 -0.00006 -3.13630 D84 -3.14058 0.00000 0.00000 -0.00002 -0.00002 -3.14060 D85 0.00220 0.00000 0.00000 -0.00004 -0.00004 0.00216 D86 3.13896 0.00001 0.00000 -0.00127 -0.00127 3.13769 D87 -1.07063 0.00001 0.00000 -0.00127 -0.00127 -1.07190 D88 1.06536 0.00001 0.00000 -0.00127 -0.00127 1.06409 D89 -2.09858 -0.00000 0.00000 0.00153 0.00153 -2.09705 Item Value Threshold Converged? Maximum Force 0.000594 0.000450 NO RMS Force 0.000044 0.000300 YES Maximum Displacement 0.013532 0.001800 NO RMS Displacement 0.002032 0.001200 NO Predicted change in Energy=-4.611028D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049018 0.022943 -0.026848 2 6 0 0.073783 0.000424 1.481086 3 6 0 1.197201 0.452947 2.181405 4 6 0 1.226105 0.458905 3.567838 5 6 0 0.110823 0.001150 4.260805 6 6 0 -1.024269 -0.455260 3.594424 7 6 0 -1.035998 -0.450244 2.209830 8 1 0 -1.905600 -0.792668 1.661169 9 1 0 -1.877815 -0.801395 4.159055 10 7 0 0.131138 -0.000287 5.718740 11 8 0 1.134854 0.424051 6.291898 12 8 0 -0.856526 -0.425985 6.317969 13 1 0 2.094808 0.806324 4.107608 14 1 0 2.063828 0.803518 1.634204 15 6 0 -0.296495 -1.304047 -0.659404 16 6 0 -0.250437 -1.508033 -2.115558 17 6 0 0.090245 -0.492670 -3.007936 18 6 0 0.119331 -0.706034 -4.385931 19 6 0 -0.197397 -1.963379 -4.897534 20 6 0 -0.538285 -2.995949 -4.016500 21 6 0 -0.560165 -2.766917 -2.652667 22 1 0 -0.821579 -3.579142 -1.983976 23 1 0 -0.780056 -3.971711 -4.420777 24 8 0 -0.202404 -2.282936 -6.226340 25 6 0 0.144783 -1.266553 -7.165731 26 1 0 0.080265 -1.732790 -8.146020 27 1 0 -0.552897 -0.426663 -7.115350 28 1 0 1.163405 -0.906566 -6.999974 29 1 0 0.387967 0.111252 -5.040344 30 1 0 0.337470 0.494708 -2.638850 31 1 0 -0.571659 -2.134318 -0.044241 32 1 0 -0.697175 0.754155 -0.349641 33 1 0 1.020438 0.348352 -0.395713 34 8 0 -2.320874 -0.888418 -0.610075 35 1 0 -2.668219 -1.523322 -1.248213 36 8 0 1.618649 -2.083835 -0.421727 37 1 0 1.754510 -2.015312 0.532622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508306 0.000000 3 C 2.525789 1.399032 0.000000 4 C 3.807541 2.427465 1.386748 0.000000 5 C 4.288154 2.779965 2.389193 1.390538 0.000000 6 C 3.807130 2.424781 2.785030 2.429112 1.393128 7 C 2.530591 1.402063 2.409095 2.790672 2.392792 8 H 2.708349 2.139949 3.383723 3.874197 3.384408 9 H 4.681240 3.409276 3.865255 3.401796 2.146885 10 N 5.746222 4.238042 3.722184 2.456865 1.458078 11 O 6.423900 4.944618 4.111068 2.725811 2.313618 12 O 6.424816 4.943960 4.701221 3.561405 2.313036 13 H 4.678961 3.410665 2.154260 1.080137 2.146619 14 H 2.725408 2.151437 1.083222 2.135294 3.370023 15 C 1.510102 2.533861 3.659010 4.826582 5.106652 16 C 2.606965 3.913619 4.940140 6.192739 6.562480 17 C 3.025630 4.516053 5.389694 6.740659 7.285525 18 C 4.420176 5.909573 6.755364 8.114461 8.675610 19 C 5.265907 6.679585 7.608871 8.919437 9.371742 20 C 5.037454 6.290972 7.302110 8.518877 8.827101 21 C 3.879348 5.014776 6.068287 7.231277 7.477199 22 H 4.190859 5.061781 6.138698 7.163901 7.258454 23 H 5.995935 7.165116 8.189991 9.352701 9.588908 24 O 6.619214 8.043285 8.951767 10.270554 10.737568 25 C 7.255041 8.739435 9.562072 10.925016 11.496693 26 H 8.306896 9.781884 10.615117 11.972091 12.527441 27 H 7.128205 8.629823 9.500853 10.866444 11.403528 28 H 7.122523 8.598738 9.281548 10.655849 11.346234 29 H 5.025716 6.529935 7.274976 8.655873 9.305928 30 H 2.669891 4.157850 4.896502 6.270082 6.920997 31 H 2.244842 2.701914 3.843996 4.796235 4.853804 32 H 1.093467 2.124629 3.175781 4.374109 4.740896 33 H 1.088857 2.130630 2.585290 3.970423 4.757216 34 O 2.605210 3.301118 4.687054 5.643696 5.516335 35 H 3.356492 4.158058 5.532575 6.503025 6.355814 36 O 2.656725 3.217366 3.659122 4.747236 5.342920 37 H 2.715915 2.790631 3.020162 3.951392 4.546115 6 7 8 9 10 6 C 0.000000 7 C 1.384653 0.000000 8 H 2.151294 1.083740 0.000000 9 H 1.080351 2.152079 2.498056 0.000000 10 N 2.460627 3.725200 4.608693 2.666512 0.000000 11 O 3.565300 4.705345 5.671721 3.889333 1.231267 12 O 2.728863 4.112130 4.787568 2.417618 1.231168 13 H 3.403468 3.870720 4.954302 4.285924 2.665026 14 H 3.868246 3.392961 4.278422 4.948451 4.589643 15 C 4.398312 3.083561 2.869806 5.096153 6.524062 16 C 5.857563 4.521615 4.185090 6.520618 7.987185 17 C 6.695872 5.338099 5.086643 7.438705 8.740651 18 C 8.065778 6.701065 6.377716 8.775789 10.129294 19 C 8.664381 7.314879 6.877871 9.284170 10.801247 20 C 8.038497 6.745036 6.241788 8.570303 10.207693 21 C 6.677222 5.407149 4.931230 7.211035 8.843788 22 H 6.396739 5.236791 4.714512 6.824100 8.546795 23 H 8.756056 7.512069 6.954368 9.212464 10.927593 24 O 10.023137 8.673097 8.205765 10.623484 12.165800 25 C 10.853839 9.484817 9.074294 11.513386 12.946552 26 H 11.861286 10.494503 10.050296 12.494657 13.972678 27 H 10.720180 9.337715 8.887691 11.358170 12.859376 28 H 10.827321 9.479773 9.189514 11.566504 12.792678 29 H 8.767814 7.409991 7.140574 9.518174 10.762727 30 H 6.450618 5.127284 5.017854 7.266284 8.374777 31 H 4.032862 2.851762 2.547125 4.598959 6.185463 32 H 4.138276 2.848907 2.810037 4.913450 6.170943 33 H 4.554977 3.414021 3.754250 5.519756 6.188614 34 O 4.421157 3.129659 2.310881 4.790457 6.845074 35 H 5.224410 3.971612 3.095149 5.512211 7.661232 36 O 5.076095 4.079321 4.292540 5.903683 6.652758 37 H 4.419276 3.612394 4.020558 5.274314 5.795815 11 12 13 14 15 11 O 0.000000 12 O 2.165372 0.000000 13 H 2.416354 3.887757 0.000000 14 H 4.764568 5.654892 2.473600 0.000000 15 C 7.304498 7.054670 5.735539 3.908144 0.000000 16 C 8.737122 8.524233 7.041607 4.975922 1.471093 17 C 9.403112 9.374078 7.505773 5.208128 2.514657 18 C 10.785380 10.751940 8.850421 6.503986 3.797043 19 C 11.518599 11.339557 9.696291 7.445298 4.290255 20 C 10.989034 10.653978 9.348347 7.289539 3.767105 21 C 9.646793 9.275780 8.094334 6.165273 2.486484 22 H 9.399111 8.880649 8.052641 6.373736 2.684448 23 H 11.736738 11.309231 10.189594 8.219080 4.636614 24 O 12.877203 12.697868 11.027747 8.743578 5.653128 25 C 13.599492 13.546931 11.627020 9.241579 6.521382 26 H 14.636175 14.553086 12.675050 10.296609 7.508341 27 H 13.539813 13.436750 11.596784 9.214949 6.520336 28 H 13.358340 13.478824 11.277407 8.847835 6.518599 29 H 11.361136 11.438910 9.331745 6.916453 4.654481 30 H 8.966553 9.082836 6.978541 4.618945 2.748752 31 H 7.043018 6.593729 5.744151 4.288804 1.069341 32 H 6.897489 6.773120 5.259750 3.400179 2.119598 33 H 6.689019 7.013995 4.652302 2.327316 2.129382 34 O 7.829551 7.096194 6.680340 5.208171 2.067195 35 H 8.666540 7.857067 7.536478 6.009557 2.453539 36 O 7.183057 7.368749 5.393943 3.572372 2.081426 37 H 6.285199 6.543218 4.567052 3.042197 2.476579 16 17 18 19 20 16 C 0.000000 17 C 1.394045 0.000000 18 C 2.436088 1.394719 0.000000 19 C 2.819494 2.411701 1.393904 0.000000 20 C 2.431117 2.771038 2.410943 1.399510 0.000000 21 C 1.403284 2.391954 2.777257 2.411785 1.383103 22 H 2.152443 3.377310 3.861275 3.389560 2.133429 23 H 3.415295 3.854512 3.387440 2.144804 1.083515 24 O 4.183457 3.694431 2.444839 1.366700 2.346188 25 C 5.071367 4.229554 2.835863 2.397367 3.657192 26 H 6.043704 5.285632 3.897951 3.268475 4.362466 27 H 5.124330 4.157985 2.824830 2.721503 4.025458 28 H 5.120374 4.154438 2.821972 2.718251 4.020247 29 H 3.403530 2.141038 1.080916 2.160356 3.400132 30 H 2.151846 1.082710 2.131117 3.380818 3.853511 31 H 2.187641 3.452044 4.622525 4.870703 4.064771 32 H 2.904399 3.039924 4.369264 5.321475 5.247321 33 H 2.831811 2.897634 4.224401 5.205152 5.169531 34 O 2.633840 3.423426 4.499439 4.903774 4.384408 35 H 2.568694 3.430450 4.275940 4.429013 3.790601 36 O 2.587295 3.399456 4.456592 4.831706 4.290304 37 H 3.360060 4.198067 5.346044 5.770549 5.187780 21 22 23 24 25 21 C 0.000000 22 H 1.084064 0.000000 23 H 2.150836 2.468569 0.000000 24 O 3.624000 4.478971 2.538838 0.000000 25 C 4.807889 5.756084 3.963329 1.426895 0.000000 26 H 5.626411 6.495623 4.430615 2.016862 1.087431 27 H 5.039085 6.028375 4.458664 2.087805 1.093029 28 H 5.032959 6.020221 4.452461 2.087663 1.093003 29 H 3.857954 4.942003 4.291704 2.736286 2.544554 30 H 3.382918 4.285850 4.936905 4.569120 4.861258 31 H 2.684064 2.431574 4.751159 6.194901 7.209849 32 H 4.209590 4.632925 6.238175 6.633575 7.158997 33 H 4.158971 4.619612 6.172994 6.512698 7.014829 34 O 3.286493 3.372757 5.138314 6.162388 7.014205 35 H 2.821863 2.859689 4.430004 5.607050 6.557128 36 O 3.192322 3.260564 5.030931 6.086823 6.951390 37 H 4.008577 3.926202 5.898109 7.041641 7.900412 26 27 28 29 30 26 H 0.000000 27 H 1.780209 0.000000 28 H 1.780242 1.785864 0.000000 29 H 3.624969 2.340989 2.340387 0.000000 30 H 5.946161 4.656258 4.654583 2.432440 0.000000 31 H 8.137878 7.274409 7.273242 5.560981 3.803983 32 H 8.220270 6.869495 7.102583 4.857319 2.525526 33 H 8.079749 6.944750 6.723951 4.693488 2.349367 34 O 7.954175 6.757038 7.278141 5.288141 3.618806 35 H 7.428175 6.332499 6.938623 5.137349 3.878206 36 O 7.883817 7.229552 6.698250 5.259716 3.633998 37 H 8.843175 8.144901 7.636670 6.119450 4.285608 31 32 33 34 35 31 H 0.000000 32 H 2.907284 0.000000 33 H 2.970177 1.765501 0.000000 34 O 2.220854 2.324278 3.569302 0.000000 35 H 2.493678 3.143143 4.223282 0.964869 0.000000 36 O 2.223172 3.663663 2.504809 4.121206 4.401646 37 H 2.399582 3.802512 2.643402 4.380001 4.793116 36 37 36 O 0.000000 37 H 0.966403 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.220947 -0.487303 -0.737688 2 6 0 1.701423 -0.343273 -0.487820 3 6 0 2.503096 -1.472617 -0.289841 4 6 0 3.869158 -1.357179 -0.080990 5 6 0 4.437709 -0.088247 -0.068403 6 6 0 3.668402 1.056758 -0.263175 7 6 0 2.306586 0.921387 -0.473876 8 1 0 1.680960 1.791508 -0.635035 9 1 0 4.138004 2.029648 -0.252274 10 7 0 5.872570 0.045499 0.153577 11 8 0 6.540654 -0.977596 0.305100 12 8 0 6.358274 1.176488 0.180613 13 1 0 4.486889 -2.229569 0.074058 14 1 0 2.051809 -2.457334 -0.296353 15 6 0 -0.645236 0.328506 0.192145 16 6 0 -2.112572 0.223954 0.181588 17 6 0 -2.801844 -0.611551 -0.696022 18 6 0 -4.194424 -0.688735 -0.694433 19 6 0 -4.928491 0.083819 0.204052 20 6 0 -4.253417 0.925745 1.095153 21 6 0 -2.871801 0.988249 1.080827 22 1 0 -2.364531 1.641953 1.781214 23 1 0 -4.830103 1.520925 1.793150 24 8 0 -6.292371 0.088057 0.291697 25 6 0 -7.027530 -0.758599 -0.590767 26 1 0 -8.076063 -0.601638 -0.349004 27 1 0 -6.850510 -0.489820 -1.635340 28 1 0 -6.771199 -1.809619 -0.434861 29 1 0 -4.686543 -1.349612 -1.394033 30 1 0 -2.257578 -1.220278 -1.406999 31 1 0 -0.194215 0.996755 0.894650 32 1 0 0.010229 -0.166948 -1.761720 33 1 0 -0.056228 -1.536608 -0.649690 34 8 0 -0.582834 1.969265 -1.063766 35 1 0 -1.332698 2.487947 -0.748102 36 8 0 -0.492566 -1.027638 1.763736 37 1 0 0.462502 -1.079887 1.901761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1785722 0.0974560 0.0952037 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.5058877902 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.47D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000954 0.000001 0.000004 Ang= -0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23369043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2650. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2122 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2650. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-14 for 2734 2728. Error on total polarization charges = 0.02544 SCF Done: E(RB3LYP) = -1012.37350670 A.U. after 13 cycles NFock= 13 Conv=0.12D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024959 0.000011744 -0.000004474 2 6 0.000009643 -0.000003350 0.000003004 3 6 0.000002913 -0.000006729 -0.000002693 4 6 -0.000017698 0.000032331 -0.000004150 5 6 -0.000007615 0.000008187 -0.000494934 6 6 0.000009991 -0.000031392 -0.000004654 7 6 -0.000006792 -0.000001068 0.000001279 8 1 -0.000002032 -0.000000210 -0.000004224 9 1 0.000000768 -0.000015060 -0.000000874 10 7 0.000011221 0.000009118 0.000528176 11 8 -0.000032127 -0.000054333 -0.000014033 12 8 0.000009756 0.000051445 -0.000001422 13 1 -0.000004818 0.000008312 0.000000640 14 1 -0.000001322 -0.000000671 -0.000002706 15 6 0.000059598 -0.000018338 0.000039668 16 6 -0.000016250 0.000003529 -0.000000626 17 6 0.000029679 -0.000006320 0.000001062 18 6 0.000001007 0.000000593 0.000006852 19 6 -0.000020840 0.000005008 -0.000000117 20 6 0.000005645 0.000003057 -0.000002886 21 6 -0.000012997 0.000001559 0.000000922 22 1 0.000010241 -0.000003153 0.000000492 23 1 0.000006644 -0.000002581 0.000000765 24 8 0.000045814 -0.000004944 -0.000002708 25 6 -0.000010942 -0.000001769 -0.000005754 26 1 -0.000004992 0.000003285 -0.000001931 27 1 0.000006144 0.000000386 0.000005059 28 1 0.000004182 -0.000006352 -0.000006459 29 1 -0.000000919 0.000000751 0.000004442 30 1 -0.000003270 0.000001194 0.000000903 31 1 0.000002746 -0.000006311 -0.000027194 32 1 -0.000017955 -0.000007445 0.000006250 33 1 -0.000010208 0.000011466 -0.000005987 34 8 -0.000000518 0.000032949 -0.000045412 35 1 -0.000002984 -0.000038280 0.000036332 36 8 -0.000010768 0.000029239 -0.000006927 37 1 -0.000005985 -0.000005846 0.000004316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528176 RMS 0.000070624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512705 RMS 0.000038370 Search for a saddle point. Step number 55 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 32 33 36 38 39 41 43 44 45 46 47 48 49 50 51 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03774 0.00102 0.00131 0.00276 0.00440 Eigenvalues --- 0.00535 0.00586 0.01289 0.01415 0.01456 Eigenvalues --- 0.01592 0.01718 0.01796 0.01843 0.01948 Eigenvalues --- 0.02094 0.02197 0.02257 0.02307 0.02404 Eigenvalues --- 0.02575 0.02606 0.02659 0.02716 0.02855 Eigenvalues --- 0.03002 0.03139 0.03161 0.03669 0.03736 Eigenvalues --- 0.04022 0.04506 0.04861 0.06117 0.07349 Eigenvalues --- 0.07814 0.08381 0.08789 0.08849 0.09021 Eigenvalues --- 0.10172 0.10775 0.10834 0.11081 0.11561 Eigenvalues --- 0.11811 0.11843 0.12114 0.12349 0.12712 Eigenvalues --- 0.13648 0.14738 0.15917 0.17693 0.18216 Eigenvalues --- 0.18576 0.18793 0.19036 0.19175 0.19561 Eigenvalues --- 0.19659 0.20182 0.22183 0.23597 0.23980 Eigenvalues --- 0.25051 0.27124 0.27450 0.29442 0.29720 Eigenvalues --- 0.31379 0.32510 0.32668 0.33083 0.33186 Eigenvalues --- 0.33215 0.33492 0.34002 0.34523 0.34697 Eigenvalues --- 0.34713 0.34919 0.34963 0.35306 0.35315 Eigenvalues --- 0.35634 0.38219 0.38730 0.38987 0.39268 Eigenvalues --- 0.41287 0.42460 0.43273 0.43411 0.44038 Eigenvalues --- 0.45027 0.48005 0.48760 0.49476 0.49522 Eigenvalues --- 0.50282 0.61783 0.91645 1.04392 1.94618 Eigenvectors required to have negative eigenvalues: R20 R21 D12 D16 D8 1 -0.58421 0.50365 -0.20739 -0.20133 -0.20027 D47 D50 D48 D49 D7 1 -0.18966 0.18192 -0.16591 0.15818 0.15434 RFO step: Lambda0=3.608540574D-09 Lambda=-5.89333377D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00155448 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85029 0.00000 0.00000 0.00001 0.00001 2.85029 R2 2.85368 -0.00001 0.00000 0.00003 0.00003 2.85370 R3 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R4 2.05764 -0.00000 0.00000 -0.00002 -0.00002 2.05762 R5 2.64379 -0.00000 0.00000 -0.00001 -0.00001 2.64378 R6 2.64952 0.00000 0.00000 -0.00000 -0.00000 2.64951 R7 2.62057 0.00000 0.00000 0.00000 0.00000 2.62058 R8 2.04699 0.00000 0.00000 -0.00000 -0.00000 2.04699 R9 2.62774 0.00001 0.00000 -0.00001 -0.00001 2.62772 R10 2.04116 0.00000 0.00000 -0.00000 -0.00000 2.04116 R11 2.63263 0.00001 0.00000 -0.00001 -0.00001 2.63262 R12 2.75537 0.00051 0.00000 0.00010 0.00010 2.75547 R13 2.61662 0.00000 0.00000 0.00001 0.00001 2.61663 R14 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R15 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R16 2.32676 -0.00005 0.00000 -0.00011 -0.00011 2.32665 R17 2.32657 -0.00003 0.00000 -0.00007 -0.00007 2.32650 R18 2.77996 0.00000 0.00000 0.00003 0.00003 2.77999 R19 2.02076 -0.00001 0.00000 -0.00002 -0.00002 2.02074 R20 3.90643 0.00001 0.00000 -0.00010 -0.00010 3.90633 R21 3.93333 -0.00002 0.00000 -0.00017 -0.00017 3.93315 R22 2.63436 -0.00000 0.00000 -0.00001 -0.00001 2.63436 R23 2.65182 -0.00000 0.00000 -0.00000 -0.00000 2.65182 R24 2.63564 0.00000 0.00000 0.00000 0.00000 2.63564 R25 2.04603 0.00000 0.00000 0.00000 0.00000 2.04603 R26 2.63410 0.00001 0.00000 -0.00000 -0.00000 2.63409 R27 2.04263 -0.00000 0.00000 0.00000 0.00000 2.04264 R28 2.64469 0.00000 0.00000 -0.00000 -0.00000 2.64469 R29 2.58269 0.00001 0.00000 -0.00005 -0.00005 2.58264 R30 2.61369 0.00000 0.00000 0.00000 0.00000 2.61369 R31 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R32 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R33 2.69644 -0.00000 0.00000 -0.00000 -0.00000 2.69644 R34 2.05495 0.00000 0.00000 -0.00000 -0.00000 2.05494 R35 2.06552 -0.00000 0.00000 0.00001 0.00001 2.06553 R36 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R37 4.20119 -0.00001 0.00000 0.00015 0.00015 4.20133 R38 1.82334 -0.00000 0.00000 0.00000 0.00000 1.82334 R39 1.82624 0.00000 0.00000 -0.00000 -0.00000 1.82624 A1 1.99261 -0.00000 0.00000 -0.00009 -0.00009 1.99252 A2 1.89264 0.00000 0.00000 0.00008 0.00008 1.89272 A3 1.90550 -0.00000 0.00000 -0.00003 -0.00003 1.90547 A4 1.88371 0.00000 0.00000 0.00003 0.00003 1.88374 A5 1.90164 -0.00000 0.00000 -0.00004 -0.00004 1.90159 A6 1.88490 0.00000 0.00000 0.00006 0.00006 1.88496 A7 2.10459 -0.00000 0.00000 0.00002 0.00002 2.10462 A8 2.10766 0.00000 0.00000 -0.00003 -0.00003 2.10763 A9 2.07075 0.00000 0.00000 0.00001 0.00001 2.07076 A10 2.11599 -0.00000 0.00000 -0.00001 -0.00001 2.11598 A11 2.08776 -0.00000 0.00000 -0.00002 -0.00002 2.08774 A12 2.07943 0.00000 0.00000 0.00003 0.00003 2.07946 A13 2.07156 0.00000 0.00000 -0.00000 -0.00000 2.07156 A14 2.11502 -0.00000 0.00000 -0.00000 -0.00000 2.11502 A15 2.09659 -0.00000 0.00000 0.00000 0.00000 2.09659 A16 2.12113 -0.00001 0.00000 0.00001 0.00001 2.12114 A17 2.07996 0.00000 0.00000 -0.00002 -0.00002 2.07994 A18 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A19 2.07605 0.00000 0.00000 -0.00001 -0.00001 2.07604 A20 2.09289 -0.00000 0.00000 0.00001 0.00001 2.09290 A21 2.11423 -0.00000 0.00000 0.00000 0.00000 2.11424 A22 2.11087 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A23 2.06412 -0.00000 0.00000 -0.00001 -0.00001 2.06411 A24 2.10819 0.00000 0.00000 0.00001 0.00001 2.10820 A25 2.06744 0.00000 0.00000 0.00001 0.00001 2.06745 A26 2.06671 0.00002 0.00000 -0.00000 -0.00000 2.06671 A27 2.14904 -0.00002 0.00000 -0.00001 -0.00001 2.14903 A28 2.12859 0.00000 0.00000 -0.00000 -0.00000 2.12858 A29 2.09461 0.00001 0.00000 -0.00002 -0.00002 2.09459 A30 1.60819 -0.00000 0.00000 -0.00005 -0.00005 1.60815 A31 1.64171 0.00000 0.00000 -0.00009 -0.00009 1.64163 A32 2.05989 -0.00001 0.00000 0.00002 0.00002 2.05991 A33 1.65305 -0.00000 0.00000 0.00000 0.00000 1.65305 A34 1.60308 -0.00000 0.00000 -0.00009 -0.00009 1.60299 A35 1.46097 0.00000 0.00000 0.00006 0.00006 1.46103 A36 2.14158 -0.00000 0.00000 -0.00004 -0.00004 2.14154 A37 2.09018 0.00000 0.00000 0.00005 0.00005 2.09023 A38 2.05142 -0.00000 0.00000 -0.00001 -0.00001 2.05142 A39 2.12484 0.00000 0.00000 0.00001 0.00001 2.12485 A40 2.09649 -0.00000 0.00000 -0.00001 -0.00001 2.09648 A41 2.06185 0.00000 0.00000 -0.00000 -0.00000 2.06184 A42 2.08965 0.00000 0.00000 -0.00001 -0.00001 2.08964 A43 2.08023 -0.00000 0.00000 0.00001 0.00001 2.08024 A44 2.11331 0.00000 0.00000 -0.00000 -0.00000 2.11331 A45 2.08267 -0.00001 0.00000 0.00000 0.00000 2.08268 A46 2.17559 0.00002 0.00000 0.00001 0.00001 2.17560 A47 2.02492 -0.00001 0.00000 -0.00001 -0.00001 2.02491 A48 2.09721 0.00000 0.00000 0.00000 0.00000 2.09722 A49 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A50 2.11007 -0.00000 0.00000 -0.00000 -0.00000 2.11007 A51 2.12055 -0.00000 0.00000 -0.00000 -0.00000 2.12055 A52 2.08205 0.00000 0.00000 0.00002 0.00002 2.08207 A53 2.08058 0.00000 0.00000 -0.00002 -0.00002 2.08056 A54 2.06309 0.00003 0.00000 -0.00001 -0.00001 2.06308 A55 1.84798 0.00000 0.00000 0.00000 0.00000 1.84798 A56 1.94087 -0.00000 0.00000 -0.00000 -0.00000 1.94087 A57 1.94069 -0.00000 0.00000 -0.00000 -0.00000 1.94069 A58 1.91042 -0.00000 0.00000 0.00000 0.00000 1.91043 A59 1.91051 -0.00000 0.00000 0.00001 0.00001 1.91052 A60 1.91218 0.00000 0.00000 -0.00001 -0.00001 1.91217 A61 1.77670 -0.00000 0.00000 -0.00005 -0.00005 1.77665 A62 1.78806 -0.00000 0.00000 0.00017 0.00017 1.78823 A63 1.54323 -0.00000 0.00000 -0.00070 -0.00070 1.54253 A64 3.24991 -0.00000 0.00000 -0.00013 -0.00013 3.24977 A65 2.93851 0.00001 0.00000 0.00018 0.00018 2.93869 D1 2.21123 -0.00001 0.00000 -0.00196 -0.00196 2.20927 D2 -0.95127 -0.00001 0.00000 -0.00181 -0.00181 -0.95307 D3 -1.97142 -0.00001 0.00000 -0.00193 -0.00193 -1.97335 D4 1.14926 -0.00001 0.00000 -0.00177 -0.00177 1.14749 D5 0.07825 -0.00001 0.00000 -0.00183 -0.00183 0.07643 D6 -3.08425 -0.00001 0.00000 -0.00167 -0.00167 -3.08592 D7 -3.04308 0.00001 0.00000 0.00026 0.00026 -3.04282 D8 0.08323 0.00001 0.00000 0.00025 0.00025 0.08347 D9 1.54877 0.00001 0.00000 0.00029 0.00029 1.54906 D10 -1.38974 0.00000 0.00000 0.00011 0.00011 -1.38963 D11 1.13459 0.00000 0.00000 0.00020 0.00020 1.13479 D12 -2.02228 0.00001 0.00000 0.00018 0.00018 -2.02210 D13 -0.55674 0.00001 0.00000 0.00022 0.00022 -0.55652 D14 2.78794 0.00000 0.00000 0.00004 0.00004 2.78798 D15 -0.90798 0.00000 0.00000 0.00013 0.00013 -0.90785 D16 2.21832 0.00001 0.00000 0.00012 0.00012 2.21844 D17 -2.59932 0.00001 0.00000 0.00016 0.00016 -2.59916 D18 0.74536 0.00000 0.00000 -0.00002 -0.00002 0.74534 D19 3.12283 -0.00001 0.00000 -0.00010 -0.00010 3.12272 D20 -0.02175 -0.00000 0.00000 0.00006 0.00006 -0.02169 D21 0.00170 -0.00001 0.00000 -0.00026 -0.00026 0.00145 D22 3.14031 -0.00000 0.00000 -0.00009 -0.00009 3.14022 D23 -3.12593 0.00000 0.00000 0.00017 0.00017 -3.12577 D24 0.01289 0.00000 0.00000 0.00038 0.00038 0.01327 D25 -0.00485 0.00000 0.00000 0.00032 0.00032 -0.00453 D26 3.13397 0.00000 0.00000 0.00053 0.00053 3.13451 D27 0.00208 0.00000 0.00000 0.00000 0.00000 0.00209 D28 3.13908 0.00000 0.00000 0.00010 0.00010 3.13918 D29 -3.13654 0.00000 0.00000 -0.00016 -0.00016 -3.13670 D30 0.00045 0.00000 0.00000 -0.00006 -0.00006 0.00040 D31 -0.00289 0.00000 0.00000 0.00019 0.00019 -0.00270 D32 3.13898 0.00000 0.00000 0.00018 0.00018 3.13916 D33 -3.13993 0.00000 0.00000 0.00010 0.00010 -3.13984 D34 0.00194 0.00000 0.00000 0.00008 0.00008 0.00202 D35 -0.00016 -0.00001 0.00000 -0.00013 -0.00013 -0.00029 D36 -3.13721 -0.00001 0.00000 -0.00020 -0.00020 -3.13741 D37 3.14115 -0.00001 0.00000 -0.00012 -0.00012 3.14103 D38 0.00410 -0.00001 0.00000 -0.00018 -0.00018 0.00392 D39 0.01740 -0.00004 0.00000 -0.00237 -0.00237 0.01503 D40 -3.12412 -0.00004 0.00000 -0.00238 -0.00238 -3.12651 D41 -3.12392 -0.00004 0.00000 -0.00239 -0.00239 -3.12631 D42 0.01774 -0.00004 0.00000 -0.00240 -0.00240 0.01535 D43 0.00409 0.00000 0.00000 -0.00013 -0.00013 0.00396 D44 -3.13466 0.00000 0.00000 -0.00035 -0.00035 -3.13501 D45 3.14108 0.00000 0.00000 -0.00006 -0.00006 3.14102 D46 0.00233 0.00001 0.00000 -0.00028 -0.00028 0.00205 D47 -0.01969 0.00002 0.00000 -0.00090 -0.00090 -0.02058 D48 3.12380 0.00001 0.00000 -0.00085 -0.00085 3.12296 D49 3.13690 0.00001 0.00000 -0.00088 -0.00088 3.13602 D50 -0.00280 0.00001 0.00000 -0.00083 -0.00083 -0.00362 D51 1.64690 0.00001 0.00000 -0.00095 -0.00095 1.64595 D52 -1.49279 0.00001 0.00000 -0.00090 -0.00090 -1.49369 D53 -1.69438 0.00002 0.00000 -0.00074 -0.00074 -1.69511 D54 1.44911 0.00001 0.00000 -0.00069 -0.00069 1.44843 D55 2.82636 0.00003 0.00000 0.00103 0.00103 2.82739 D56 0.69157 0.00003 0.00000 0.00104 0.00104 0.69261 D57 -1.36307 0.00004 0.00000 0.00102 0.00102 -1.36205 D58 1.00350 0.00001 0.00000 0.00208 0.00208 1.00558 D59 3.13669 0.00001 0.00000 0.00206 0.00206 3.13876 D60 -3.13435 -0.00000 0.00000 0.00006 0.00006 -3.13429 D61 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00259 D62 0.00539 0.00000 0.00000 0.00001 0.00001 0.00540 D63 -3.14085 0.00000 0.00000 -0.00005 -0.00005 -3.14091 D64 3.13281 0.00000 0.00000 -0.00007 -0.00007 3.13274 D65 -0.00996 0.00000 0.00000 0.00000 0.00000 -0.00995 D66 -0.00699 -0.00000 0.00000 -0.00002 -0.00002 -0.00700 D67 3.13344 -0.00000 0.00000 0.00005 0.00005 3.13349 D68 -0.00094 -0.00000 0.00000 -0.00001 -0.00001 -0.00095 D69 3.14009 -0.00000 0.00000 -0.00007 -0.00007 3.14002 D70 -3.13797 0.00000 0.00000 0.00005 0.00005 -3.13792 D71 0.00305 0.00000 0.00000 -0.00001 -0.00001 0.00304 D72 -0.00212 -0.00000 0.00000 0.00001 0.00001 -0.00211 D73 3.14038 0.00000 0.00000 -0.00012 -0.00012 3.14026 D74 3.14005 -0.00000 0.00000 0.00008 0.00008 3.14013 D75 -0.00063 -0.00000 0.00000 -0.00005 -0.00005 -0.00069 D76 0.00055 -0.00000 0.00000 -0.00002 -0.00002 0.00053 D77 -3.13797 0.00000 0.00000 -0.00001 -0.00001 -3.13798 D78 3.14131 -0.00000 0.00000 0.00010 0.00010 3.14141 D79 0.00279 0.00000 0.00000 0.00011 0.00011 0.00290 D80 0.00456 -0.00000 0.00000 0.00110 0.00110 0.00566 D81 -3.13615 -0.00000 0.00000 0.00097 0.00097 -3.13518 D82 0.00413 0.00000 0.00000 0.00002 0.00002 0.00415 D83 -3.13630 0.00000 0.00000 -0.00004 -0.00004 -3.13634 D84 -3.14060 0.00000 0.00000 0.00001 0.00001 -3.14059 D85 0.00216 0.00000 0.00000 -0.00005 -0.00005 0.00211 D86 3.13769 0.00002 0.00000 -0.00104 -0.00104 3.13665 D87 -1.07190 0.00002 0.00000 -0.00104 -0.00104 -1.07294 D88 1.06409 0.00002 0.00000 -0.00105 -0.00105 1.06303 D89 -2.09705 -0.00000 0.00000 -0.00192 -0.00192 -2.09897 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000038 0.000300 YES Maximum Displacement 0.007807 0.001800 NO RMS Displacement 0.001554 0.001200 NO Predicted change in Energy=-2.928618D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048427 0.023156 -0.026885 2 6 0 0.073468 0.000496 1.481046 3 6 0 1.197690 0.451278 2.181191 4 6 0 1.226800 0.457194 3.567623 5 6 0 0.110915 0.001167 4.260746 6 6 0 -1.024893 -0.453701 3.594547 7 6 0 -1.036787 -0.448740 2.209948 8 1 0 -1.906808 -0.790285 1.661400 9 1 0 -1.878823 -0.798679 4.159305 10 7 0 0.131372 -0.000077 5.718732 11 8 0 1.136712 0.420499 6.291695 12 8 0 -0.857828 -0.421853 6.318120 13 1 0 2.096084 0.803355 4.107266 14 1 0 2.064706 0.800637 1.633836 15 6 0 -0.296596 -1.303995 -0.659402 16 6 0 -0.250413 -1.508023 -2.115560 17 6 0 0.088935 -0.492264 -3.007988 18 6 0 0.118118 -0.705594 -4.385988 19 6 0 -0.197144 -1.963325 -4.897541 20 6 0 -0.536687 -2.996295 -4.016459 21 6 0 -0.558672 -2.767286 -2.652623 22 1 0 -0.819074 -3.579821 -1.983916 23 1 0 -0.777330 -3.972351 -4.420702 24 8 0 -0.202055 -2.282872 -6.226325 25 6 0 0.144972 -1.266410 -7.165689 26 1 0 0.081619 -1.732932 -8.145917 27 1 0 -0.553482 -0.427114 -7.116042 28 1 0 1.163143 -0.905486 -6.999222 29 1 0 0.385624 0.112028 -5.040447 30 1 0 0.334955 0.495429 -2.638937 31 1 0 -0.571465 -2.134322 -0.044200 32 1 0 -0.698116 0.754062 -0.349555 33 1 0 1.019676 0.348918 -0.395856 34 8 0 -2.321052 -0.888987 -0.610170 35 1 0 -2.668248 -1.524698 -1.247586 36 8 0 1.618870 -2.082786 -0.421849 37 1 0 1.754157 -2.016029 0.532705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508309 0.000000 3 C 2.525806 1.399029 0.000000 4 C 3.807551 2.427459 1.386750 0.000000 5 C 4.288143 2.779952 2.389189 1.390532 0.000000 6 C 3.807122 2.424784 2.785038 2.429111 1.393121 7 C 2.530573 1.402062 2.409097 2.790668 2.392782 8 H 2.708308 2.139942 3.383721 3.874196 3.384406 9 H 4.681228 3.409280 3.865263 3.401794 2.146882 10 N 5.746263 4.238082 3.722224 2.456894 1.458131 11 O 6.423916 4.944617 4.111071 2.725808 2.313623 12 O 6.424829 4.943984 4.701244 3.561409 2.313050 13 H 4.678976 3.410659 2.154260 1.080137 2.146615 14 H 2.725409 2.151418 1.083221 2.135316 3.370031 15 C 1.510116 2.533804 3.658257 4.825999 5.106600 16 C 2.606986 3.913579 4.939426 6.192157 6.562430 17 C 3.025603 4.516024 5.389544 6.740539 7.285495 18 C 4.420149 5.909538 6.755122 8.114258 8.675573 19 C 5.265900 6.679535 7.608174 8.918830 9.371678 20 C 5.037474 6.290914 7.301006 8.517909 8.827020 21 C 3.879386 5.014722 6.067101 7.230259 7.477122 22 H 4.190939 5.061744 6.137199 7.162588 7.258385 23 H 5.995964 7.165054 8.188662 9.351510 9.588815 24 O 6.619181 8.043211 8.951044 10.269908 10.737478 25 C 7.254986 8.739347 9.561529 10.924521 11.496579 26 H 8.306842 9.781782 10.614403 11.971429 12.527300 27 H 7.128898 8.630518 9.501407 10.867020 11.404217 28 H 7.121689 8.597857 9.280194 10.654538 11.345311 29 H 5.025674 6.529911 7.275067 8.655957 9.305909 30 H 2.669823 4.157835 4.896927 6.270426 6.920991 31 H 2.244834 2.701807 3.842863 4.795308 4.853711 32 H 1.093465 2.124689 3.176545 4.374669 4.740913 33 H 1.088846 2.130603 2.585216 3.970365 4.757176 34 O 2.605121 3.301225 4.687169 5.643883 5.516581 35 H 3.356529 4.157962 5.532311 6.502733 6.355606 36 O 2.656555 3.217039 3.657143 4.745641 5.342611 37 H 2.716788 2.791136 3.019067 3.950400 4.546164 6 7 8 9 10 6 C 0.000000 7 C 1.384659 0.000000 8 H 2.151306 1.083741 0.000000 9 H 1.080351 2.152086 2.498076 0.000000 10 N 2.460669 3.725247 4.608748 2.666546 0.000000 11 O 3.565301 4.705351 5.671741 3.889336 1.231210 12 O 2.728878 4.112156 4.787603 2.417625 1.231129 13 H 3.403464 3.870716 4.954300 4.285919 2.665036 14 H 3.868252 3.392950 4.278401 4.948457 4.589695 15 C 4.398806 3.084237 2.871028 5.096933 6.524106 16 C 5.858049 4.522221 4.186193 6.521412 7.987227 17 C 6.695936 5.338164 5.086746 7.438820 8.740692 18 C 8.065908 6.701206 6.377962 8.776017 10.129329 19 C 8.664853 7.315420 6.878857 9.284982 10.801274 20 C 8.039312 6.745983 6.243540 8.571695 10.207721 21 C 6.678111 5.408220 4.933234 7.212529 8.843823 22 H 6.397986 5.238278 4.717309 6.826198 8.546853 23 H 8.757077 7.513233 6.956524 9.214228 10.927618 24 O 10.023595 8.673611 8.206717 10.624297 12.165801 25 C 10.854112 9.485131 9.074910 11.513905 12.946509 26 H 11.861673 10.494948 10.051163 12.495385 13.972608 27 H 10.720991 9.338531 8.888581 11.359051 12.860126 28 H 10.826798 9.479300 9.189355 11.566231 12.791821 29 H 8.767709 7.409854 7.140319 9.518011 10.762767 30 H 6.450299 5.126873 5.017117 7.265785 8.374820 31 H 4.033678 2.852875 2.549244 4.600280 6.185497 32 H 4.137803 2.848243 2.808894 4.912728 6.170972 33 H 4.554973 3.414018 3.754250 5.519762 6.188625 34 O 4.421442 3.129892 2.311141 4.790784 6.845404 35 H 5.224356 3.971636 3.095376 5.512237 7.661066 36 O 5.076893 4.080316 4.294286 5.905062 6.652599 37 H 4.420279 3.613711 4.022320 5.275671 5.795893 11 12 13 14 15 11 O 0.000000 12 O 2.165282 0.000000 13 H 2.416340 3.887751 0.000000 14 H 4.764591 5.654928 2.473631 0.000000 15 C 7.303834 7.055421 5.734716 3.906938 0.000000 16 C 8.736432 8.525003 7.040745 4.974702 1.471107 17 C 9.402929 9.374305 7.505606 5.207859 2.514636 18 C 10.785107 10.752252 8.850122 6.503555 3.797040 19 C 11.517846 11.340356 9.695358 7.444080 4.290271 20 C 10.987847 10.655252 9.346857 7.287645 3.767141 21 C 9.645575 9.277110 8.092794 6.163272 2.486530 22 H 9.397520 8.882458 8.050644 6.371242 2.684530 23 H 11.735252 11.310827 10.187744 8.216813 4.636659 24 O 12.876386 12.698682 11.026756 8.742331 5.653120 25 C 13.598911 13.547398 11.626276 9.240655 6.521362 26 H 14.635406 14.553689 12.674042 10.295396 7.508325 27 H 13.540407 13.437610 11.597280 9.215349 6.520975 28 H 13.356924 13.478495 11.275842 8.846093 6.517896 29 H 11.361193 11.438892 9.331895 6.916614 4.654471 30 H 8.966862 9.082566 6.979087 4.619716 2.748699 31 H 7.041913 6.594973 5.742859 4.287095 1.069331 32 H 6.898120 6.772458 5.260537 3.401352 2.119628 33 H 6.688958 7.014028 4.652234 2.327185 2.129354 34 O 7.829855 7.096509 6.680518 5.208192 2.067142 35 H 8.666156 7.857085 7.536122 6.009212 2.453448 36 O 7.181266 7.370205 5.391701 3.569137 2.081335 37 H 6.283619 6.544837 4.565450 3.040155 2.476630 16 17 18 19 20 16 C 0.000000 17 C 1.394042 0.000000 18 C 2.436094 1.394721 0.000000 19 C 2.819495 2.411695 1.393902 0.000000 20 C 2.431116 2.771027 2.410941 1.399508 0.000000 21 C 1.403283 2.391946 2.777260 2.411786 1.383104 22 H 2.152452 3.377308 3.861277 3.389552 2.133419 23 H 3.415294 3.854502 3.387438 2.144802 1.083516 24 O 4.183434 3.694408 2.444822 1.366675 2.346159 25 C 5.071342 4.229530 2.835837 2.397338 3.657159 26 H 6.043677 5.285606 3.897925 3.268446 4.362432 27 H 5.124943 4.158492 2.825207 2.721888 4.025965 28 H 5.119702 4.153869 2.821529 2.717806 4.019674 29 H 3.403538 2.141047 1.080917 2.160354 3.400130 30 H 2.151837 1.082710 2.131118 3.380813 3.853501 31 H 2.187660 3.452032 4.622544 4.870757 4.064855 32 H 2.904520 3.039743 4.369167 5.321591 5.247611 33 H 2.831737 2.897774 4.224447 5.205024 5.169282 34 O 2.633808 3.422711 4.498887 4.903747 4.384918 35 H 2.568965 3.430305 4.276019 4.429551 3.791545 36 O 2.587127 3.399791 4.456828 4.831562 4.289772 37 H 3.360012 4.198968 5.346720 5.770435 5.186885 21 22 23 24 25 21 C 0.000000 22 H 1.084062 0.000000 23 H 2.150836 2.468552 0.000000 24 O 3.623973 4.478931 2.538810 0.000000 25 C 4.807859 5.756043 3.963295 1.426894 0.000000 26 H 5.626379 6.495576 4.430577 2.016863 1.087430 27 H 5.039697 6.028999 4.459111 2.087806 1.093032 28 H 5.032283 6.019514 4.451950 2.087660 1.093001 29 H 3.857959 4.942006 4.291701 2.736278 2.544535 30 H 3.382908 4.285849 4.936894 4.569101 4.861240 31 H 2.684153 2.431723 4.751263 6.194934 7.209866 32 H 4.209923 4.633390 6.238549 6.633661 7.159105 33 H 4.158714 4.619299 6.172680 6.512550 7.014629 34 O 3.287187 3.373974 5.139101 6.162325 7.014167 35 H 2.822847 2.860971 4.431167 5.607565 6.557809 36 O 3.191643 3.259560 5.030214 6.086685 6.951131 37 H 4.007478 3.924327 5.896767 7.041481 7.900423 26 27 28 29 30 26 H 0.000000 27 H 1.780212 0.000000 28 H 1.780245 1.785858 0.000000 29 H 3.624947 2.341088 2.340229 0.000000 30 H 5.946142 4.656703 4.654089 2.432450 0.000000 31 H 8.137902 7.275015 7.272636 5.560988 3.803926 32 H 8.220485 6.870331 7.101863 4.857073 2.524955 33 H 8.079449 6.945355 6.722987 4.693651 2.349834 34 O 7.954404 6.757514 7.277353 5.287293 3.617579 35 H 7.429139 6.333696 6.938610 5.137198 3.877629 36 O 7.883322 7.229978 6.697429 5.260185 3.634709 37 H 8.842851 8.145747 7.636264 6.120583 4.287292 31 32 33 34 35 31 H 0.000000 32 H 2.907240 0.000000 33 H 2.970164 1.765530 0.000000 34 O 2.220864 2.324102 3.569146 0.000000 35 H 2.493247 3.143346 4.223347 0.964869 0.000000 36 O 2.223250 3.663517 2.504575 4.121117 4.401441 37 H 2.399027 3.803345 2.644743 4.379922 4.792547 36 37 36 O 0.000000 37 H 0.966402 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.220934 -0.485212 -0.739139 2 6 0 1.701391 -0.341930 -0.488711 3 6 0 2.502591 -1.471701 -0.291280 4 6 0 3.868651 -1.356900 -0.082050 5 6 0 4.437663 -0.088192 -0.068515 6 6 0 3.668805 1.057242 -0.262489 7 6 0 2.306969 0.922516 -0.473508 8 1 0 1.681610 1.793000 -0.633750 9 1 0 4.138740 2.029959 -0.250675 10 7 0 5.872614 0.044849 0.153657 11 8 0 6.539874 -0.978442 0.307008 12 8 0 6.359138 1.175482 0.178992 13 1 0 4.486038 -2.229625 0.072481 14 1 0 2.050934 -2.456240 -0.298682 15 6 0 -0.645216 0.328249 0.192801 16 6 0 -2.112561 0.223650 0.182107 17 6 0 -2.801861 -0.608939 -0.698241 18 6 0 -4.194440 -0.686205 -0.696811 19 6 0 -4.928472 0.083288 0.204322 20 6 0 -4.253372 0.922261 1.098182 21 6 0 -2.871759 0.984877 1.083969 22 1 0 -2.364490 1.636296 1.786481 23 1 0 -4.830036 1.515069 1.798213 24 8 0 -6.292326 0.087272 0.292007 25 6 0 -7.027461 -0.757365 -0.592410 26 1 0 -8.075947 -0.601823 -0.349540 27 1 0 -6.851283 -0.485477 -1.636325 28 1 0 -6.770296 -1.808646 -0.439681 29 1 0 -4.686585 -1.344707 -1.398629 30 1 0 -2.257618 -1.215206 -1.411334 31 1 0 -0.194149 0.994747 0.896924 32 1 0 0.010281 -0.162201 -1.762347 33 1 0 -0.056306 -1.534707 -0.653795 34 8 0 -0.582990 1.972021 -1.059085 35 1 0 -1.332273 2.490326 -0.741427 36 8 0 -0.492511 -1.031993 1.760723 37 1 0 0.462430 -1.083259 1.899981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1785886 0.0974558 0.0952055 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.5147047200 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.48D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000995 -0.000001 0.000011 Ang= -0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23436075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2730 100. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2647. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-14 for 2749 2730. Error on total polarization charges = 0.02544 SCF Done: E(RB3LYP) = -1012.37350788 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025451 0.000011533 -0.000001602 2 6 0.000012504 -0.000011625 -0.000000169 3 6 -0.000007021 0.000008755 -0.000003919 4 6 -0.000011541 0.000025755 -0.000004658 5 6 -0.000004969 0.000007360 -0.000479174 6 6 0.000005255 -0.000025202 -0.000006400 7 6 -0.000004164 -0.000006843 0.000001669 8 1 -0.000002650 0.000001299 0.000000367 9 1 0.000000138 -0.000015183 -0.000000286 10 7 -0.000003009 0.000000997 0.000470407 11 8 0.000024806 -0.000024946 0.000009655 12 8 -0.000033547 0.000027417 0.000016832 13 1 -0.000004898 0.000009383 0.000001628 14 1 -0.000001097 0.000000706 0.000000001 15 6 0.000068867 -0.000010335 0.000030416 16 6 -0.000016028 0.000004446 0.000000623 17 6 0.000041981 -0.000009585 0.000001960 18 6 0.000002886 -0.000000501 0.000008273 19 6 -0.000030738 0.000009679 0.000013903 20 6 0.000005241 0.000003350 0.000001668 21 6 -0.000024567 0.000005066 -0.000000199 22 1 0.000010457 -0.000003755 -0.000000087 23 1 0.000006546 -0.000002373 0.000000851 24 8 0.000061375 -0.000009630 -0.000021394 25 6 -0.000018002 0.000000331 -0.000006702 26 1 -0.000007124 0.000003910 -0.000002862 27 1 0.000007677 0.000000360 0.000005293 28 1 0.000005570 -0.000008061 -0.000007573 29 1 -0.000000455 0.000000516 0.000005428 30 1 -0.000003412 0.000000933 0.000001047 31 1 -0.000003829 -0.000012419 -0.000019662 32 1 -0.000014967 -0.000005695 0.000009305 33 1 -0.000010371 0.000007150 -0.000009876 34 8 -0.000002582 0.000032421 -0.000043807 35 1 -0.000005786 -0.000038095 0.000034243 36 8 -0.000006379 0.000022704 -0.000010469 37 1 -0.000010714 0.000000178 0.000005268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479174 RMS 0.000065783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000496829 RMS 0.000037214 Search for a saddle point. Step number 56 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 32 33 36 38 39 41 43 44 45 46 47 48 49 50 51 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03783 0.00087 0.00124 0.00243 0.00308 Eigenvalues --- 0.00508 0.00632 0.01289 0.01405 0.01426 Eigenvalues --- 0.01591 0.01676 0.01727 0.01817 0.01925 Eigenvalues --- 0.02094 0.02194 0.02262 0.02311 0.02403 Eigenvalues --- 0.02567 0.02606 0.02659 0.02716 0.02854 Eigenvalues --- 0.02990 0.03140 0.03167 0.03669 0.03726 Eigenvalues --- 0.04027 0.04502 0.04863 0.06115 0.07352 Eigenvalues --- 0.07817 0.08373 0.08790 0.08856 0.09021 Eigenvalues --- 0.10173 0.10775 0.10834 0.11081 0.11561 Eigenvalues --- 0.11811 0.11843 0.12113 0.12350 0.12712 Eigenvalues --- 0.13648 0.14738 0.15917 0.17693 0.18216 Eigenvalues --- 0.18577 0.18793 0.19035 0.19175 0.19561 Eigenvalues --- 0.19658 0.20181 0.22179 0.23597 0.23980 Eigenvalues --- 0.25054 0.27124 0.27447 0.29441 0.29720 Eigenvalues --- 0.31379 0.32510 0.32668 0.33083 0.33185 Eigenvalues --- 0.33215 0.33492 0.34002 0.34523 0.34697 Eigenvalues --- 0.34713 0.34919 0.34963 0.35306 0.35315 Eigenvalues --- 0.35634 0.38209 0.38729 0.38993 0.39267 Eigenvalues --- 0.41287 0.42459 0.43289 0.43413 0.44038 Eigenvalues --- 0.45006 0.48005 0.48755 0.49476 0.49521 Eigenvalues --- 0.50329 0.61794 0.91645 1.04380 1.93282 Eigenvectors required to have negative eigenvalues: R20 R21 D12 D16 D8 1 -0.58420 0.50518 -0.20821 -0.20199 -0.20111 D50 D47 D49 D48 D7 1 0.18879 -0.18243 0.16583 -0.15946 0.15392 RFO step: Lambda0=1.123171341D-08 Lambda=-1.49209398D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00295675 RMS(Int)= 0.00000876 Iteration 2 RMS(Cart)= 0.00000921 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85029 0.00001 0.00000 -0.00002 -0.00002 2.85027 R2 2.85370 -0.00000 0.00000 0.00005 0.00005 2.85375 R3 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R4 2.05762 -0.00000 0.00000 -0.00004 -0.00004 2.05758 R5 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R6 2.64951 0.00001 0.00000 -0.00000 -0.00000 2.64951 R7 2.62058 0.00000 0.00000 -0.00003 -0.00003 2.62055 R8 2.04699 0.00000 0.00000 -0.00001 -0.00001 2.04698 R9 2.62772 0.00001 0.00000 0.00004 0.00004 2.62777 R10 2.04116 0.00000 0.00000 -0.00000 -0.00000 2.04116 R11 2.63262 0.00001 0.00000 0.00003 0.00003 2.63265 R12 2.75547 0.00050 0.00000 -0.00025 -0.00025 2.75522 R13 2.61663 0.00000 0.00000 -0.00001 -0.00001 2.61662 R14 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04156 R15 2.04797 -0.00000 0.00000 0.00000 0.00000 2.04797 R16 2.32665 0.00002 0.00000 0.00016 0.00016 2.32681 R17 2.32650 0.00002 0.00000 0.00012 0.00012 2.32662 R18 2.77999 0.00000 0.00000 0.00005 0.00005 2.78004 R19 2.02074 0.00000 0.00000 0.00007 0.00007 2.02081 R20 3.90633 0.00001 0.00000 -0.00044 -0.00044 3.90589 R21 3.93315 -0.00002 0.00000 -0.00061 -0.00061 3.93254 R22 2.63436 -0.00000 0.00000 -0.00002 -0.00002 2.63433 R23 2.65182 -0.00000 0.00000 -0.00002 -0.00002 2.65180 R24 2.63564 0.00000 0.00000 0.00002 0.00002 2.63566 R25 2.04603 0.00000 0.00000 -0.00000 -0.00000 2.04602 R26 2.63409 0.00001 0.00000 -0.00003 -0.00003 2.63407 R27 2.04264 -0.00000 0.00000 0.00000 0.00000 2.04264 R28 2.64469 0.00000 0.00000 0.00000 0.00000 2.64469 R29 2.58264 0.00004 0.00000 0.00009 0.00009 2.58273 R30 2.61369 0.00000 0.00000 -0.00000 -0.00000 2.61369 R31 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R32 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R33 2.69644 -0.00000 0.00000 -0.00001 -0.00001 2.69643 R34 2.05494 0.00000 0.00000 0.00000 0.00000 2.05495 R35 2.06553 -0.00000 0.00000 0.00001 0.00001 2.06554 R36 2.06547 -0.00000 0.00000 -0.00001 -0.00001 2.06546 R37 4.20133 -0.00001 0.00000 0.00031 0.00031 4.20164 R38 1.82334 0.00000 0.00000 0.00005 0.00005 1.82338 R39 1.82624 0.00000 0.00000 -0.00001 -0.00001 1.82623 A1 1.99252 0.00000 0.00000 -0.00007 -0.00007 1.99246 A2 1.89272 0.00000 0.00000 0.00012 0.00012 1.89284 A3 1.90547 -0.00000 0.00000 -0.00004 -0.00004 1.90544 A4 1.88374 -0.00000 0.00000 0.00002 0.00002 1.88375 A5 1.90159 -0.00000 0.00000 -0.00006 -0.00006 1.90154 A6 1.88496 0.00000 0.00000 0.00003 0.00003 1.88499 A7 2.10462 -0.00001 0.00000 0.00000 0.00000 2.10462 A8 2.10763 0.00001 0.00000 0.00003 0.00003 2.10765 A9 2.07076 -0.00000 0.00000 -0.00003 -0.00003 2.07073 A10 2.11598 0.00000 0.00000 0.00002 0.00002 2.11600 A11 2.08774 -0.00000 0.00000 -0.00001 -0.00001 2.08773 A12 2.07946 -0.00000 0.00000 -0.00001 -0.00001 2.07945 A13 2.07156 0.00000 0.00000 0.00002 0.00002 2.07158 A14 2.11502 -0.00000 0.00000 0.00000 0.00000 2.11502 A15 2.09659 -0.00000 0.00000 -0.00002 -0.00002 2.09657 A16 2.12114 -0.00001 0.00000 -0.00004 -0.00004 2.12110 A17 2.07994 0.00000 0.00000 0.00000 0.00000 2.07994 A18 2.08210 0.00000 0.00000 0.00004 0.00004 2.08215 A19 2.07604 0.00000 0.00000 0.00001 0.00001 2.07605 A20 2.09290 -0.00000 0.00000 -0.00001 -0.00001 2.09289 A21 2.11424 -0.00000 0.00000 0.00001 0.00001 2.11425 A22 2.11087 0.00000 0.00000 0.00003 0.00003 2.11090 A23 2.06411 0.00000 0.00000 -0.00004 -0.00004 2.06407 A24 2.10820 -0.00000 0.00000 0.00001 0.00001 2.10821 A25 2.06745 -0.00000 0.00000 0.00003 0.00003 2.06748 A26 2.06671 0.00001 0.00000 0.00002 0.00002 2.06673 A27 2.14903 -0.00001 0.00000 -0.00005 -0.00005 2.14898 A28 2.12858 0.00000 0.00000 -0.00004 -0.00004 2.12855 A29 2.09459 0.00001 0.00000 -0.00010 -0.00010 2.09449 A30 1.60815 -0.00001 0.00000 -0.00036 -0.00036 1.60779 A31 1.64163 0.00000 0.00000 -0.00022 -0.00022 1.64141 A32 2.05991 -0.00001 0.00000 0.00014 0.00014 2.06005 A33 1.65305 0.00000 0.00000 0.00005 0.00005 1.65311 A34 1.60299 -0.00000 0.00000 -0.00007 -0.00007 1.60292 A35 1.46103 -0.00000 0.00000 0.00019 0.00019 1.46122 A36 2.14154 -0.00000 0.00000 -0.00010 -0.00010 2.14144 A37 2.09023 0.00000 0.00000 0.00012 0.00012 2.09036 A38 2.05142 -0.00000 0.00000 -0.00003 -0.00003 2.05139 A39 2.12485 0.00000 0.00000 0.00003 0.00003 2.12488 A40 2.09648 -0.00000 0.00000 -0.00001 -0.00001 2.09647 A41 2.06184 -0.00000 0.00000 -0.00002 -0.00002 2.06183 A42 2.08964 0.00000 0.00000 -0.00001 -0.00001 2.08963 A43 2.08024 -0.00001 0.00000 0.00000 0.00000 2.08024 A44 2.11331 0.00000 0.00000 0.00000 0.00000 2.11332 A45 2.08268 -0.00001 0.00000 -0.00002 -0.00002 2.08266 A46 2.17560 0.00002 0.00000 -0.00001 -0.00001 2.17559 A47 2.02491 -0.00001 0.00000 0.00002 0.00002 2.02493 A48 2.09722 0.00001 0.00000 0.00001 0.00001 2.09723 A49 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A50 2.11007 -0.00000 0.00000 -0.00001 -0.00001 2.11006 A51 2.12055 -0.00000 0.00000 0.00001 0.00001 2.12056 A52 2.08207 0.00000 0.00000 0.00006 0.00006 2.08213 A53 2.08056 -0.00000 0.00000 -0.00007 -0.00007 2.08049 A54 2.06308 0.00004 0.00000 -0.00003 -0.00003 2.06305 A55 1.84798 0.00000 0.00000 0.00001 0.00001 1.84799 A56 1.94087 0.00000 0.00000 0.00000 0.00000 1.94087 A57 1.94069 -0.00000 0.00000 0.00002 0.00002 1.94072 A58 1.91043 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A59 1.91052 -0.00000 0.00000 -0.00002 -0.00002 1.91050 A60 1.91217 0.00000 0.00000 -0.00002 -0.00002 1.91216 A61 1.77665 0.00000 0.00000 0.00013 0.00013 1.77677 A62 1.78823 -0.00001 0.00000 0.00024 0.00024 1.78847 A63 1.54253 -0.00001 0.00000 -0.00244 -0.00243 1.54010 A64 3.24977 -0.00000 0.00000 -0.00058 -0.00058 3.24920 A65 2.93869 0.00000 0.00000 0.00039 0.00039 2.93908 D1 2.20927 0.00000 0.00000 -0.00213 -0.00213 2.20714 D2 -0.95307 -0.00000 0.00000 -0.00201 -0.00201 -0.95508 D3 -1.97335 0.00000 0.00000 -0.00207 -0.00207 -1.97542 D4 1.14749 -0.00000 0.00000 -0.00195 -0.00195 1.14554 D5 0.07643 0.00000 0.00000 -0.00198 -0.00198 0.07444 D6 -3.08592 0.00000 0.00000 -0.00186 -0.00186 -3.08778 D7 -3.04282 0.00001 0.00000 0.00133 0.00133 -3.04149 D8 0.08347 0.00002 0.00000 0.00148 0.00148 0.08495 D9 1.54906 0.00001 0.00000 0.00149 0.00149 1.55055 D10 -1.38963 0.00001 0.00000 0.00110 0.00110 -1.38853 D11 1.13479 0.00001 0.00000 0.00120 0.00120 1.13600 D12 -2.02210 0.00001 0.00000 0.00136 0.00136 -2.02075 D13 -0.55652 0.00001 0.00000 0.00137 0.00137 -0.55515 D14 2.78798 0.00000 0.00000 0.00098 0.00098 2.78896 D15 -0.90785 0.00001 0.00000 0.00119 0.00119 -0.90666 D16 2.21844 0.00001 0.00000 0.00134 0.00134 2.21978 D17 -2.59916 0.00001 0.00000 0.00136 0.00136 -2.59780 D18 0.74534 0.00000 0.00000 0.00096 0.00096 0.74630 D19 3.12272 -0.00000 0.00000 0.00038 0.00038 3.12310 D20 -0.02169 -0.00000 0.00000 0.00042 0.00042 -0.02128 D21 0.00145 -0.00000 0.00000 0.00026 0.00026 0.00171 D22 3.14022 -0.00000 0.00000 0.00030 0.00030 3.14052 D23 -3.12577 0.00000 0.00000 0.00002 0.00002 -3.12574 D24 0.01327 0.00000 0.00000 0.00044 0.00044 0.01372 D25 -0.00453 0.00000 0.00000 0.00014 0.00014 -0.00439 D26 3.13451 -0.00000 0.00000 0.00056 0.00056 3.13507 D27 0.00209 0.00000 0.00000 -0.00045 -0.00045 0.00164 D28 3.13918 0.00000 0.00000 -0.00017 -0.00017 3.13901 D29 -3.13670 0.00000 0.00000 -0.00049 -0.00049 -3.13718 D30 0.00040 0.00000 0.00000 -0.00021 -0.00021 0.00018 D31 -0.00270 0.00000 0.00000 0.00025 0.00025 -0.00245 D32 3.13916 0.00000 0.00000 0.00026 0.00026 3.13942 D33 -3.13984 -0.00000 0.00000 -0.00002 -0.00002 -3.13986 D34 0.00202 -0.00000 0.00000 -0.00001 -0.00001 0.00201 D35 -0.00029 -0.00000 0.00000 0.00014 0.00014 -0.00015 D36 -3.13741 -0.00001 0.00000 -0.00012 -0.00012 -3.13752 D37 3.14103 -0.00000 0.00000 0.00013 0.00013 3.14116 D38 0.00392 -0.00001 0.00000 -0.00013 -0.00013 0.00379 D39 0.01503 -0.00004 0.00000 -0.00619 -0.00619 0.00884 D40 -3.12651 -0.00004 0.00000 -0.00619 -0.00619 -3.13269 D41 -3.12631 -0.00004 0.00000 -0.00618 -0.00618 -3.13248 D42 0.01535 -0.00004 0.00000 -0.00617 -0.00617 0.00917 D43 0.00396 0.00000 0.00000 -0.00034 -0.00034 0.00363 D44 -3.13501 0.00000 0.00000 -0.00077 -0.00077 -3.13578 D45 3.14102 0.00000 0.00000 -0.00007 -0.00007 3.14094 D46 0.00205 0.00001 0.00000 -0.00051 -0.00051 0.00154 D47 -0.02058 0.00002 0.00000 -0.00216 -0.00216 -0.02275 D48 3.12296 0.00002 0.00000 -0.00203 -0.00203 3.12093 D49 3.13602 0.00002 0.00000 -0.00231 -0.00231 3.13371 D50 -0.00362 0.00001 0.00000 -0.00218 -0.00218 -0.00580 D51 1.64595 0.00002 0.00000 -0.00256 -0.00256 1.64339 D52 -1.49369 0.00001 0.00000 -0.00243 -0.00243 -1.49612 D53 -1.69511 0.00002 0.00000 -0.00186 -0.00186 -1.69697 D54 1.44843 0.00002 0.00000 -0.00172 -0.00172 1.44670 D55 2.82739 0.00003 0.00000 0.00927 0.00927 2.83666 D56 0.69261 0.00003 0.00000 0.00934 0.00934 0.70196 D57 -1.36205 0.00003 0.00000 0.00920 0.00920 -1.35285 D58 1.00558 0.00001 0.00000 0.00636 0.00636 1.01194 D59 3.13876 0.00001 0.00000 0.00630 0.00630 -3.13813 D60 -3.13429 -0.00000 0.00000 0.00021 0.00021 -3.13408 D61 0.00259 -0.00000 0.00000 -0.00003 -0.00003 0.00257 D62 0.00540 0.00000 0.00000 0.00008 0.00008 0.00547 D63 -3.14091 0.00000 0.00000 -0.00016 -0.00016 -3.14106 D64 3.13274 0.00000 0.00000 -0.00017 -0.00017 3.13257 D65 -0.00995 -0.00000 0.00000 -0.00009 -0.00009 -0.01005 D66 -0.00700 -0.00000 0.00000 -0.00005 -0.00005 -0.00705 D67 3.13349 -0.00000 0.00000 0.00004 0.00004 3.13352 D68 -0.00095 -0.00000 0.00000 -0.00005 -0.00005 -0.00100 D69 3.14002 -0.00000 0.00000 -0.00022 -0.00022 3.13979 D70 -3.13792 -0.00000 0.00000 0.00018 0.00018 -3.13774 D71 0.00304 0.00000 0.00000 0.00001 0.00001 0.00305 D72 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D73 3.14026 0.00000 0.00000 -0.00018 -0.00018 3.14008 D74 3.14013 -0.00000 0.00000 0.00017 0.00017 3.14030 D75 -0.00069 -0.00000 0.00000 -0.00001 -0.00001 -0.00069 D76 0.00053 0.00000 0.00000 0.00003 0.00003 0.00056 D77 -3.13798 0.00000 0.00000 0.00004 0.00004 -3.13794 D78 3.14141 0.00000 0.00000 0.00020 0.00020 -3.14158 D79 0.00290 -0.00000 0.00000 0.00020 0.00020 0.00310 D80 0.00566 -0.00001 0.00000 0.00117 0.00117 0.00683 D81 -3.13518 -0.00001 0.00000 0.00100 0.00100 -3.13418 D82 0.00415 0.00000 0.00000 -0.00001 -0.00001 0.00415 D83 -3.13634 0.00000 0.00000 -0.00009 -0.00009 -3.13643 D84 -3.14059 0.00000 0.00000 -0.00001 -0.00001 -3.14060 D85 0.00211 0.00000 0.00000 -0.00009 -0.00009 0.00201 D86 3.13665 0.00002 0.00000 -0.00125 -0.00125 3.13540 D87 -1.07294 0.00002 0.00000 -0.00124 -0.00124 -1.07418 D88 1.06303 0.00002 0.00000 -0.00124 -0.00124 1.06179 D89 -2.09897 0.00000 0.00000 -0.00580 -0.00580 -2.10477 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000037 0.000300 YES Maximum Displacement 0.015865 0.001800 NO RMS Displacement 0.002957 0.001200 NO Predicted change in Energy=-7.403874D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046796 0.023854 -0.027139 2 6 0 0.072632 0.001017 1.480767 3 6 0 1.197962 0.449924 2.180339 4 6 0 1.228031 0.455260 3.566740 5 6 0 0.111764 0.001057 4.260488 6 6 0 -1.025238 -0.451705 3.594855 7 6 0 -1.037872 -0.446623 2.210268 8 1 0 -1.908540 -0.787212 1.662151 9 1 0 -1.879392 -0.795396 4.160054 10 7 0 0.133112 -0.000463 5.718329 11 8 0 1.142163 0.412104 6.290769 12 8 0 -0.859070 -0.414450 6.318353 13 1 0 2.098234 0.799825 4.105919 14 1 0 2.065086 0.798295 1.632538 15 6 0 -0.297879 -1.303460 -0.659562 16 6 0 -0.250767 -1.507791 -2.115672 17 6 0 0.086755 -0.491485 -3.008151 18 6 0 0.116671 -0.704899 -4.386133 19 6 0 -0.195916 -1.963314 -4.897606 20 6 0 -0.533536 -2.996864 -4.016464 21 6 0 -0.556311 -2.767734 -2.652662 22 1 0 -0.815285 -3.580744 -1.983980 23 1 0 -0.772074 -3.973468 -4.420633 24 8 0 -0.200086 -2.282965 -6.226418 25 6 0 0.146266 -1.266207 -7.165702 26 1 0 0.084946 -1.733169 -8.145851 27 1 0 -0.553747 -0.428135 -7.117194 28 1 0 1.163581 -0.903394 -6.998137 29 1 0 0.382496 0.113238 -5.040632 30 1 0 0.330521 0.496794 -2.639178 31 1 0 -0.573297 -2.133559 -0.044235 32 1 0 -0.700220 0.754434 -0.349458 33 1 0 1.017725 0.350020 -0.396531 34 8 0 -2.321958 -0.887618 -0.611716 35 1 0 -2.670192 -1.529149 -1.242739 36 8 0 1.617366 -2.081581 -0.420875 37 1 0 1.750042 -2.020141 0.534400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508300 0.000000 3 C 2.525802 1.399030 0.000000 4 C 3.807544 2.427461 1.386737 0.000000 5 C 4.288180 2.779997 2.389211 1.390554 0.000000 6 C 3.807132 2.424798 2.785032 2.429114 1.393138 7 C 2.530582 1.402060 2.409075 2.790649 2.392798 8 H 2.708297 2.139917 3.383692 3.874180 3.384427 9 H 4.681235 3.409289 3.865255 3.401799 2.146887 10 N 5.746168 4.237994 3.722113 2.456800 1.457998 11 O 6.423903 4.944594 4.110982 2.725724 2.313595 12 O 6.424794 4.943979 4.701243 3.561427 2.313001 13 H 4.678963 3.410657 2.154247 1.080135 2.146622 14 H 2.725396 2.151409 1.083215 2.135292 3.370041 15 C 1.510140 2.533761 3.657448 4.825258 5.106512 16 C 2.607000 3.913497 4.938337 6.191140 6.562276 17 C 3.025492 4.515876 5.389012 6.740031 7.285351 18 C 4.420044 5.909379 6.754358 8.113524 8.675393 19 C 5.265852 6.679398 7.606834 8.917526 9.371452 20 C 5.037483 6.290809 7.299233 8.516176 8.826771 21 C 3.879442 5.014657 6.065368 7.228591 7.476909 22 H 4.191127 5.061806 6.135226 7.160654 7.258244 23 H 5.995992 7.164955 8.186590 9.349447 9.588528 24 O 6.619171 8.043112 8.949680 10.268560 10.737281 25 C 7.254876 8.739147 9.560316 10.923322 11.496302 26 H 8.306749 9.781581 10.612959 11.969990 12.526992 27 H 7.129784 8.631422 9.501767 10.867454 11.405208 28 H 7.120520 8.596507 9.277773 10.652075 11.343764 29 H 5.025515 6.529721 7.274666 8.655562 9.305736 30 H 2.669629 4.157673 4.897182 6.270619 6.920911 31 H 2.244825 2.701716 3.841935 4.794362 4.853508 32 H 1.093466 2.124772 3.177372 4.375415 4.741149 33 H 1.088824 2.130552 2.585096 3.970241 4.757138 34 O 2.604517 3.301850 4.687688 5.644930 5.518253 35 H 3.357310 4.157160 5.531438 6.501162 6.353449 36 O 2.656046 3.215535 3.653865 4.742174 5.340354 37 H 2.719244 2.791844 3.019126 3.949074 4.544549 6 7 8 9 10 6 C 0.000000 7 C 1.384653 0.000000 8 H 2.151309 1.083741 0.000000 9 H 1.080348 2.152083 2.498086 0.000000 10 N 2.460597 3.725151 4.608675 2.666516 0.000000 11 O 3.565354 4.705364 5.671794 3.889447 1.231293 12 O 2.728817 4.112100 4.787541 2.417526 1.231195 13 H 3.403467 3.870695 4.954283 4.285926 2.664964 14 H 3.868241 3.392925 4.278366 4.948444 4.589578 15 C 4.399386 3.085074 2.872471 5.097843 6.523882 16 C 5.858774 4.523203 4.188006 6.522626 7.986925 17 C 6.696103 5.338417 5.087276 7.439170 8.740406 18 C 8.066239 6.701655 6.378871 8.776660 10.129000 19 C 8.665716 7.316497 6.880895 9.286513 10.800885 20 C 8.040633 6.747613 6.246589 8.573986 10.207303 21 C 6.679472 5.409949 4.936457 7.214829 8.843448 22 H 6.399872 5.240609 4.721578 6.829322 8.546545 23 H 8.758707 7.515193 6.960175 9.217075 10.927153 24 O 10.024559 8.674774 8.208874 10.625993 12.165435 25 C 10.854741 9.485922 9.076489 11.515107 12.946062 26 H 11.862497 10.495958 10.053146 12.496933 13.972118 27 H 10.722446 9.340036 8.890518 11.360833 12.861000 28 H 10.826191 9.478911 9.189778 11.566182 12.790061 29 H 8.767697 7.409889 7.140516 9.518108 10.762452 30 H 6.449876 5.126370 5.016324 7.265193 8.374614 31 H 4.034335 2.853834 2.550937 4.601370 6.185164 32 H 4.137391 2.847585 2.807718 4.912037 6.171089 33 H 4.554955 3.414018 3.754263 5.519758 6.188448 34 O 4.423431 3.131605 2.313324 4.793137 6.847180 35 H 5.221980 3.969835 3.093376 5.509440 7.658450 36 O 5.076016 4.079987 4.294928 5.904786 6.650104 37 H 4.419111 3.613440 4.022083 5.274291 5.793675 11 12 13 14 15 11 O 0.000000 12 O 2.165384 0.000000 13 H 2.416188 3.887798 0.000000 14 H 4.764456 5.654936 2.473604 0.000000 15 C 7.302326 7.056668 5.733670 3.905726 0.000000 16 C 8.734672 8.526324 7.039253 4.972955 1.471131 17 C 9.402141 9.374657 7.504899 5.207045 2.514581 18 C 10.784041 10.752788 8.849052 6.502331 3.797033 19 C 11.515763 11.341803 9.693375 7.441868 4.290318 20 C 10.984902 10.657546 9.344205 7.284730 3.767220 21 C 9.642672 9.279478 8.090272 6.160456 2.486631 22 H 9.393929 8.885723 8.047661 6.368024 2.684738 23 H 11.731652 11.313708 10.184551 8.213408 4.636751 24 O 12.874198 12.700271 11.024657 8.740043 5.653219 25 C 13.597247 13.548281 11.624461 9.238672 6.521389 26 H 14.633383 14.554841 12.671830 10.293015 7.508378 27 H 13.540885 13.439023 11.597377 9.215217 6.521708 28 H 13.353876 13.478097 11.272736 8.842907 6.517166 29 H 11.360769 11.438815 9.331375 6.916040 4.654431 30 H 8.967156 9.082008 6.979468 4.620300 2.748578 31 H 7.039565 6.596934 5.741568 4.285837 1.069367 32 H 6.899578 6.771353 5.261538 3.402521 2.119662 33 H 6.688745 7.014017 4.652083 2.327023 2.129318 34 O 7.831584 7.098576 6.681440 5.208179 2.066908 35 H 8.663501 7.854478 7.534597 6.008916 2.453345 36 O 7.175684 7.370838 5.387541 3.565199 2.081012 37 H 6.278623 6.545213 4.563901 3.041174 2.476521 16 17 18 19 20 16 C 0.000000 17 C 1.394030 0.000000 18 C 2.436112 1.394731 0.000000 19 C 2.819516 2.411685 1.393888 0.000000 20 C 2.431113 2.770989 2.410918 1.399509 0.000000 21 C 1.403271 2.391906 2.777249 2.411794 1.383104 22 H 2.152477 3.377295 3.861264 3.389531 2.133375 23 H 3.415284 3.854464 3.387418 2.144803 1.083516 24 O 4.183503 3.694445 2.444847 1.366724 2.346217 25 C 5.071371 4.229535 2.835832 2.397353 3.657185 26 H 6.043721 5.285617 3.897927 3.268478 4.362486 27 H 5.125688 4.159145 2.825731 2.722386 4.026574 28 H 5.118998 4.153217 2.820991 2.717331 4.019104 29 H 3.403550 2.141059 1.080917 2.160344 3.400113 30 H 2.151818 1.082709 2.131114 3.380794 3.853461 31 H 2.187798 3.452082 4.622683 4.870997 4.065154 32 H 2.905027 3.039785 4.369406 5.322230 5.248519 33 H 2.831251 2.897481 4.223941 5.204241 5.168362 34 O 2.633691 3.420778 4.497390 4.903675 4.386306 35 H 2.572175 3.434266 4.280995 4.434930 3.796451 36 O 2.586792 3.400761 4.457647 4.831471 4.288635 37 H 3.359854 4.201545 5.348776 5.770327 5.184504 21 22 23 24 25 21 C 0.000000 22 H 1.084061 0.000000 23 H 2.150830 2.468476 0.000000 24 O 3.624035 4.478948 2.538863 0.000000 25 C 4.807881 5.756032 3.963333 1.426889 0.000000 26 H 5.626426 6.495584 4.430652 2.016865 1.087432 27 H 5.040414 6.029695 4.459651 2.087810 1.093039 28 H 5.031594 6.018794 4.451476 2.087668 1.092996 29 H 3.857948 4.941995 4.291689 2.736290 2.544522 30 H 3.382868 4.285846 4.936855 4.569124 4.861228 31 H 2.684466 2.432183 4.751593 6.195239 7.210087 32 H 4.210834 4.634509 6.239606 6.634349 7.159658 33 H 4.157897 4.618531 6.171655 6.511778 7.013794 34 O 3.289043 3.377292 5.141250 6.162322 7.013571 35 H 2.826742 2.863418 4.435827 5.613085 6.563769 36 O 3.190071 3.257082 5.028591 6.086709 6.951378 37 H 4.004438 3.919008 5.893124 7.041359 7.901397 26 27 28 29 30 26 H 0.000000 27 H 1.780219 0.000000 28 H 1.780233 1.785851 0.000000 29 H 3.624934 2.341312 2.339970 0.000000 30 H 5.946133 4.657258 4.653497 2.432447 0.000000 31 H 8.138168 7.275685 7.272331 5.561081 3.803863 32 H 8.221217 6.871839 7.101203 4.857008 2.524208 33 H 8.078473 6.945672 6.721125 4.693321 2.350161 34 O 7.954328 6.757140 7.275686 5.284987 3.614256 35 H 7.435414 6.340410 6.943630 5.142017 3.880563 36 O 7.883208 7.231065 6.697345 5.261587 3.636600 37 H 8.843171 8.147933 7.637419 6.123927 4.292039 31 32 33 34 35 31 H 0.000000 32 H 2.906849 0.000000 33 H 2.970459 1.765532 0.000000 34 O 2.220860 2.322745 3.568127 0.000000 35 H 2.489717 3.145392 4.224699 0.964893 0.000000 36 O 2.223413 3.663235 2.504565 4.120709 4.400432 37 H 2.396995 3.805687 2.649638 4.379198 4.789339 36 37 36 O 0.000000 37 H 0.966399 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.220840 -0.481246 -0.742102 2 6 0 1.701278 -0.339463 -0.490768 3 6 0 2.501615 -1.470156 -0.295112 4 6 0 3.867582 -1.356692 -0.084638 5 6 0 4.437534 -0.088411 -0.068559 6 6 0 3.669571 1.057910 -0.260950 7 6 0 2.307733 0.924523 -0.472782 8 1 0 1.682950 1.795767 -0.631132 9 1 0 4.140170 2.030276 -0.247066 10 7 0 5.872332 0.043170 0.154597 11 8 0 6.537773 -0.980617 0.313128 12 8 0 6.360779 1.173134 0.175585 13 1 0 4.484258 -2.230132 0.068678 14 1 0 2.049338 -2.454383 -0.304943 15 6 0 -0.645180 0.328853 0.192923 16 6 0 -2.112505 0.223605 0.182635 17 6 0 -2.801867 -0.604609 -0.701764 18 6 0 -4.194421 -0.682487 -0.700125 19 6 0 -4.928365 0.081875 0.205415 20 6 0 -4.253196 0.916355 1.103421 21 6 0 -2.871618 0.979659 1.088891 22 1 0 -2.364374 1.627624 1.794605 23 1 0 -4.829780 1.505161 1.806888 24 8 0 -6.292237 0.084955 0.293595 25 6 0 -7.027314 -0.756209 -0.594165 26 1 0 -8.075728 -0.603105 -0.349429 27 1 0 -6.852568 -0.479009 -1.636930 28 1 0 -6.768766 -1.807922 -0.446876 29 1 0 -4.686608 -1.337333 -1.405327 30 1 0 -2.257706 -1.206713 -1.418436 31 1 0 -0.193924 0.993384 0.898836 32 1 0 0.010413 -0.154193 -1.764073 33 1 0 -0.056759 -1.530947 -0.660833 34 8 0 -0.584206 1.975988 -1.054210 35 1 0 -1.328233 2.497300 -0.729130 36 8 0 -0.491182 -1.036625 1.755729 37 1 0 0.463462 -1.083683 1.898446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1784464 0.0974579 0.0952144 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.5304757529 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.50D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001436 -0.000010 0.000018 Ang= -0.16 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23570427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 466. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2148 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 466. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-14 for 2744 2738. Error on total polarization charges = 0.02544 SCF Done: E(RB3LYP) = -1012.37350987 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037441 0.000017362 -0.000008388 2 6 0.000014763 -0.000004708 0.000002606 3 6 -0.000006670 0.000013369 -0.000003964 4 6 -0.000014993 0.000019509 -0.000001832 5 6 -0.000002804 0.000010942 -0.000528217 6 6 0.000003720 -0.000011692 -0.000000396 7 6 0.000005554 -0.000031866 -0.000003548 8 1 -0.000006953 0.000015263 -0.000002089 9 1 0.000000062 -0.000017925 -0.000000528 10 7 0.000008871 0.000002457 0.000584564 11 8 -0.000056122 -0.000044141 -0.000029594 12 8 0.000031846 0.000041648 -0.000012467 13 1 -0.000005709 0.000012639 0.000001905 14 1 0.000001455 -0.000006644 -0.000002853 15 6 0.000073437 -0.000010413 0.000057044 16 6 -0.000025857 0.000004399 -0.000000724 17 6 0.000063772 -0.000014719 0.000002617 18 6 0.000003320 0.000000637 0.000009221 19 6 -0.000042740 0.000009973 -0.000002971 20 6 0.000004890 0.000004427 -0.000004807 21 6 -0.000040371 0.000008536 -0.000000511 22 1 0.000010602 -0.000002695 0.000001074 23 1 0.000004589 -0.000002250 0.000000669 24 8 0.000080002 -0.000011405 0.000000424 25 6 -0.000027197 0.000001058 -0.000009311 26 1 -0.000010883 0.000004809 -0.000002534 27 1 0.000010333 -0.000000007 0.000006278 28 1 0.000008693 -0.000009106 -0.000006967 29 1 0.000002944 -0.000000104 0.000005938 30 1 -0.000002360 0.000000852 0.000001172 31 1 0.000009277 -0.000008797 -0.000030855 32 1 -0.000010472 0.000001283 0.000014218 33 1 -0.000008134 -0.000001358 -0.000009035 34 8 -0.000014554 0.000009862 -0.000038484 35 1 -0.000004994 -0.000026663 0.000027312 36 8 -0.000002300 0.000006706 -0.000021491 37 1 -0.000017578 0.000018760 0.000006523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584564 RMS 0.000077484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000542362 RMS 0.000040954 Search for a saddle point. Step number 57 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 32 33 36 38 39 41 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03791 0.00091 0.00117 0.00240 0.00310 Eigenvalues --- 0.00485 0.00610 0.01264 0.01317 0.01425 Eigenvalues --- 0.01589 0.01595 0.01723 0.01816 0.01919 Eigenvalues --- 0.02094 0.02195 0.02256 0.02314 0.02403 Eigenvalues --- 0.02565 0.02607 0.02659 0.02717 0.02854 Eigenvalues --- 0.02984 0.03140 0.03170 0.03667 0.03718 Eigenvalues --- 0.04029 0.04502 0.04864 0.06113 0.07354 Eigenvalues --- 0.07815 0.08369 0.08791 0.08863 0.09020 Eigenvalues --- 0.10174 0.10774 0.10834 0.11080 0.11561 Eigenvalues --- 0.11811 0.11843 0.12111 0.12350 0.12712 Eigenvalues --- 0.13648 0.14738 0.15914 0.17694 0.18216 Eigenvalues --- 0.18577 0.18793 0.19036 0.19175 0.19560 Eigenvalues --- 0.19658 0.20180 0.22178 0.23597 0.23980 Eigenvalues --- 0.25053 0.27123 0.27446 0.29440 0.29718 Eigenvalues --- 0.31378 0.32509 0.32667 0.33077 0.33184 Eigenvalues --- 0.33214 0.33489 0.34002 0.34522 0.34697 Eigenvalues --- 0.34713 0.34919 0.34963 0.35306 0.35315 Eigenvalues --- 0.35634 0.38200 0.38730 0.38996 0.39267 Eigenvalues --- 0.41287 0.42458 0.43302 0.43414 0.44038 Eigenvalues --- 0.44992 0.48005 0.48748 0.49476 0.49519 Eigenvalues --- 0.50374 0.61734 0.91647 1.04374 1.92712 Eigenvectors required to have negative eigenvalues: R20 R21 D12 D16 D8 1 -0.58529 0.50699 -0.20826 -0.20235 -0.20107 D50 D47 D49 D48 D7 1 0.18974 -0.18214 0.16708 -0.15948 0.15490 RFO step: Lambda0=1.868369003D-08 Lambda=-1.53801670D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00268067 RMS(Int)= 0.00002074 Iteration 2 RMS(Cart)= 0.00002063 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85027 0.00000 0.00000 0.00004 0.00004 2.85031 R2 2.85375 -0.00000 0.00000 0.00004 0.00004 2.85379 R3 2.06635 0.00000 0.00000 -0.00000 -0.00000 2.06635 R4 2.05758 -0.00000 0.00000 -0.00002 -0.00002 2.05755 R5 2.64378 -0.00000 0.00000 -0.00002 -0.00002 2.64377 R6 2.64951 0.00000 0.00000 -0.00003 -0.00003 2.64948 R7 2.62055 0.00001 0.00000 0.00002 0.00002 2.62057 R8 2.04698 0.00000 0.00000 0.00000 0.00000 2.04698 R9 2.62777 0.00001 0.00000 0.00001 0.00001 2.62778 R10 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R11 2.63265 0.00001 0.00000 0.00002 0.00002 2.63267 R12 2.75522 0.00054 0.00000 -0.00039 -0.00039 2.75483 R13 2.61662 0.00001 0.00000 -0.00000 -0.00000 2.61661 R14 2.04156 0.00000 0.00000 0.00000 0.00000 2.04157 R15 2.04797 -0.00000 0.00000 0.00001 0.00001 2.04799 R16 2.32681 -0.00007 0.00000 -0.00015 -0.00015 2.32666 R17 2.32662 -0.00005 0.00000 -0.00009 -0.00009 2.32653 R18 2.78004 0.00000 0.00000 0.00005 0.00005 2.78008 R19 2.02081 -0.00001 0.00000 0.00004 0.00004 2.02085 R20 3.90589 0.00002 0.00000 -0.00044 -0.00044 3.90545 R21 3.93254 -0.00002 0.00000 -0.00077 -0.00077 3.93177 R22 2.63433 -0.00000 0.00000 -0.00004 -0.00004 2.63429 R23 2.65180 -0.00000 0.00000 -0.00004 -0.00004 2.65176 R24 2.63566 0.00000 0.00000 0.00002 0.00002 2.63567 R25 2.04602 0.00000 0.00000 -0.00000 -0.00000 2.04602 R26 2.63407 0.00001 0.00000 -0.00001 -0.00001 2.63406 R27 2.04264 -0.00000 0.00000 0.00000 0.00000 2.04264 R28 2.64469 0.00000 0.00000 -0.00001 -0.00001 2.64467 R29 2.58273 0.00002 0.00000 0.00004 0.00004 2.58278 R30 2.61369 0.00000 0.00000 0.00002 0.00002 2.61370 R31 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R32 2.04858 0.00000 0.00000 0.00002 0.00002 2.04860 R33 2.69643 -0.00000 0.00000 -0.00002 -0.00002 2.69641 R34 2.05495 0.00000 0.00000 0.00000 0.00000 2.05495 R35 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R36 2.06546 0.00000 0.00000 0.00001 0.00001 2.06547 R37 4.20164 -0.00001 0.00000 -0.00018 -0.00018 4.20146 R38 1.82338 -0.00000 0.00000 0.00006 0.00006 1.82344 R39 1.82623 0.00000 0.00000 -0.00001 -0.00001 1.82622 A1 1.99246 0.00000 0.00000 0.00000 0.00000 1.99246 A2 1.89284 -0.00000 0.00000 0.00010 0.00010 1.89294 A3 1.90544 -0.00000 0.00000 -0.00006 -0.00006 1.90537 A4 1.88375 0.00000 0.00000 0.00008 0.00008 1.88384 A5 1.90154 -0.00000 0.00000 -0.00003 -0.00003 1.90151 A6 1.88499 0.00000 0.00000 -0.00010 -0.00010 1.88489 A7 2.10462 -0.00000 0.00000 0.00006 0.00006 2.10468 A8 2.10765 0.00000 0.00000 -0.00007 -0.00007 2.10759 A9 2.07073 0.00000 0.00000 0.00000 0.00000 2.07074 A10 2.11600 -0.00000 0.00000 -0.00002 -0.00002 2.11598 A11 2.08773 -0.00000 0.00000 -0.00001 -0.00001 2.08772 A12 2.07945 0.00000 0.00000 0.00003 0.00003 2.07948 A13 2.07158 0.00000 0.00000 0.00004 0.00004 2.07162 A14 2.11502 -0.00000 0.00000 -0.00002 -0.00002 2.11500 A15 2.09657 -0.00000 0.00000 -0.00002 -0.00002 2.09656 A16 2.12110 -0.00001 0.00000 -0.00004 -0.00004 2.12105 A17 2.07994 0.00001 0.00000 0.00002 0.00002 2.07996 A18 2.08215 0.00000 0.00000 0.00002 0.00002 2.08217 A19 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A20 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09289 A21 2.11425 -0.00000 0.00000 -0.00000 -0.00000 2.11424 A22 2.11090 0.00000 0.00000 0.00002 0.00002 2.11092 A23 2.06407 -0.00000 0.00000 -0.00017 -0.00017 2.06390 A24 2.10821 0.00000 0.00000 0.00015 0.00015 2.10836 A25 2.06748 -0.00000 0.00000 -0.00000 -0.00000 2.06748 A26 2.06673 0.00002 0.00000 0.00001 0.00001 2.06674 A27 2.14898 -0.00001 0.00000 -0.00001 -0.00001 2.14897 A28 2.12855 0.00000 0.00000 0.00003 0.00003 2.12857 A29 2.09449 0.00001 0.00000 -0.00001 -0.00001 2.09448 A30 1.60779 0.00000 0.00000 -0.00059 -0.00059 1.60720 A31 1.64141 0.00000 0.00000 0.00008 0.00008 1.64148 A32 2.06005 -0.00001 0.00000 -0.00002 -0.00002 2.06003 A33 1.65311 -0.00000 0.00000 -0.00011 -0.00011 1.65300 A34 1.60292 -0.00001 0.00000 -0.00024 -0.00024 1.60268 A35 1.46122 -0.00000 0.00000 0.00063 0.00063 1.46184 A36 2.14144 -0.00000 0.00000 -0.00001 -0.00001 2.14143 A37 2.09036 0.00000 0.00000 0.00004 0.00004 2.09040 A38 2.05139 -0.00000 0.00000 -0.00003 -0.00003 2.05136 A39 2.12488 0.00000 0.00000 0.00003 0.00003 2.12491 A40 2.09647 -0.00000 0.00000 0.00000 0.00000 2.09647 A41 2.06183 0.00000 0.00000 -0.00003 -0.00003 2.06179 A42 2.08963 0.00000 0.00000 0.00001 0.00001 2.08964 A43 2.08024 -0.00001 0.00000 -0.00002 -0.00002 2.08022 A44 2.11332 0.00000 0.00000 0.00001 0.00001 2.11333 A45 2.08266 -0.00001 0.00000 -0.00004 -0.00004 2.08262 A46 2.17559 0.00002 0.00000 0.00005 0.00005 2.17565 A47 2.02493 -0.00001 0.00000 -0.00002 -0.00002 2.02491 A48 2.09723 0.00001 0.00000 0.00001 0.00001 2.09724 A49 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A50 2.11006 -0.00000 0.00000 -0.00001 -0.00001 2.11005 A51 2.12056 -0.00000 0.00000 0.00002 0.00002 2.12059 A52 2.08213 -0.00000 0.00000 0.00004 0.00004 2.08217 A53 2.08049 0.00000 0.00000 -0.00007 -0.00007 2.08043 A54 2.06305 0.00004 0.00000 0.00004 0.00004 2.06310 A55 1.84799 0.00000 0.00000 0.00001 0.00001 1.84799 A56 1.94087 0.00000 0.00000 0.00002 0.00002 1.94089 A57 1.94072 -0.00000 0.00000 0.00001 0.00001 1.94072 A58 1.91042 -0.00000 0.00000 -0.00001 -0.00001 1.91041 A59 1.91050 0.00000 0.00000 -0.00001 -0.00001 1.91049 A60 1.91216 0.00000 0.00000 -0.00001 -0.00001 1.91215 A61 1.77677 0.00001 0.00000 0.00026 0.00026 1.77703 A62 1.78847 -0.00002 0.00000 0.00013 0.00013 1.78860 A63 1.54010 -0.00002 0.00000 0.00060 0.00060 1.54070 A64 3.24920 0.00000 0.00000 -0.00051 -0.00051 3.24868 A65 2.93908 0.00001 0.00000 0.00073 0.00073 2.93981 D1 2.20714 0.00000 0.00000 -0.00202 -0.00202 2.20512 D2 -0.95508 0.00000 0.00000 -0.00192 -0.00192 -0.95700 D3 -1.97542 0.00001 0.00000 -0.00184 -0.00184 -1.97726 D4 1.14554 0.00001 0.00000 -0.00173 -0.00173 1.14381 D5 0.07444 0.00001 0.00000 -0.00194 -0.00194 0.07250 D6 -3.08778 0.00001 0.00000 -0.00183 -0.00183 -3.08961 D7 -3.04149 0.00001 0.00000 0.00153 0.00153 -3.03996 D8 0.08495 0.00002 0.00000 0.00165 0.00165 0.08659 D9 1.55055 0.00001 0.00000 0.00203 0.00203 1.55258 D10 -1.38853 0.00000 0.00000 0.00130 0.00130 -1.38723 D11 1.13600 0.00001 0.00000 0.00134 0.00134 1.13734 D12 -2.02075 0.00001 0.00000 0.00146 0.00146 -2.01929 D13 -0.55515 0.00001 0.00000 0.00184 0.00184 -0.55330 D14 2.78896 0.00000 0.00000 0.00111 0.00111 2.79007 D15 -0.90666 0.00001 0.00000 0.00143 0.00143 -0.90523 D16 2.21978 0.00001 0.00000 0.00154 0.00154 2.22133 D17 -2.59780 0.00001 0.00000 0.00193 0.00193 -2.59587 D18 0.74630 0.00000 0.00000 0.00120 0.00120 0.74750 D19 3.12310 -0.00001 0.00000 -0.00008 -0.00008 3.12302 D20 -0.02128 -0.00001 0.00000 0.00007 0.00007 -0.02120 D21 0.00171 -0.00001 0.00000 -0.00018 -0.00018 0.00153 D22 3.14052 -0.00001 0.00000 -0.00003 -0.00003 3.14049 D23 -3.12574 0.00000 0.00000 0.00001 0.00001 -3.12574 D24 0.01372 -0.00000 0.00000 -0.00007 -0.00007 0.01365 D25 -0.00439 0.00000 0.00000 0.00011 0.00011 -0.00427 D26 3.13507 -0.00001 0.00000 0.00004 0.00004 3.13511 D27 0.00164 0.00001 0.00000 0.00012 0.00012 0.00176 D28 3.13901 0.00001 0.00000 0.00023 0.00023 3.13924 D29 -3.13718 0.00000 0.00000 -0.00003 -0.00003 -3.13721 D30 0.00018 0.00001 0.00000 0.00008 0.00008 0.00027 D31 -0.00245 0.00000 0.00000 0.00001 0.00001 -0.00244 D32 3.13942 -0.00000 0.00000 0.00001 0.00001 3.13943 D33 -3.13986 -0.00000 0.00000 -0.00010 -0.00010 -3.13997 D34 0.00201 -0.00000 0.00000 -0.00010 -0.00010 0.00191 D35 -0.00015 -0.00000 0.00000 -0.00007 -0.00007 -0.00023 D36 -3.13752 -0.00001 0.00000 -0.00013 -0.00013 -3.13765 D37 3.14116 -0.00000 0.00000 -0.00008 -0.00008 3.14108 D38 0.00379 -0.00000 0.00000 -0.00013 -0.00013 0.00366 D39 0.00884 -0.00002 0.00000 -0.00101 -0.00101 0.00783 D40 -3.13269 -0.00003 0.00000 -0.00101 -0.00101 -3.13370 D41 -3.13248 -0.00002 0.00000 -0.00100 -0.00100 -3.13349 D42 0.00917 -0.00003 0.00000 -0.00101 -0.00101 0.00817 D43 0.00363 0.00000 0.00000 0.00001 0.00001 0.00364 D44 -3.13578 0.00001 0.00000 0.00009 0.00009 -3.13569 D45 3.14094 0.00000 0.00000 0.00006 0.00006 3.14101 D46 0.00154 0.00001 0.00000 0.00014 0.00014 0.00168 D47 -0.02275 0.00003 0.00000 0.00082 0.00082 -0.02193 D48 3.12093 0.00003 0.00000 0.00056 0.00056 3.12149 D49 3.13371 0.00003 0.00000 0.00071 0.00071 3.13442 D50 -0.00580 0.00002 0.00000 0.00045 0.00045 -0.00535 D51 1.64339 0.00003 0.00000 0.00006 0.00006 1.64345 D52 -1.49612 0.00003 0.00000 -0.00020 -0.00020 -1.49632 D53 -1.69697 0.00003 0.00000 0.00088 0.00088 -1.69609 D54 1.44670 0.00003 0.00000 0.00062 0.00062 1.44732 D55 2.83666 0.00002 0.00000 0.01820 0.01820 2.85486 D56 0.70196 0.00002 0.00000 0.01826 0.01826 0.72021 D57 -1.35285 0.00003 0.00000 0.01824 0.01824 -1.33461 D58 1.01194 -0.00000 0.00000 -0.00125 -0.00125 1.01069 D59 -3.13813 -0.00000 0.00000 -0.00124 -0.00124 -3.13937 D60 -3.13408 -0.00000 0.00000 -0.00014 -0.00014 -3.13422 D61 0.00257 -0.00000 0.00000 -0.00019 -0.00019 0.00238 D62 0.00547 0.00000 0.00000 0.00012 0.00012 0.00559 D63 -3.14106 0.00000 0.00000 0.00006 0.00006 -3.14100 D64 3.13257 0.00000 0.00000 0.00017 0.00017 3.13274 D65 -0.01005 0.00000 0.00000 0.00025 0.00025 -0.00979 D66 -0.00705 -0.00000 0.00000 -0.00008 -0.00008 -0.00713 D67 3.13352 -0.00000 0.00000 0.00000 0.00000 3.13353 D68 -0.00100 -0.00000 0.00000 -0.00008 -0.00008 -0.00108 D69 3.13979 0.00000 0.00000 0.00001 0.00001 3.13980 D70 -3.13774 -0.00000 0.00000 -0.00003 -0.00003 -3.13777 D71 0.00305 0.00000 0.00000 0.00006 0.00006 0.00311 D72 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D73 3.14008 0.00000 0.00000 0.00009 0.00009 3.14017 D74 3.14030 -0.00000 0.00000 -0.00009 -0.00009 3.14021 D75 -0.00069 -0.00000 0.00000 -0.00001 -0.00001 -0.00070 D76 0.00056 0.00000 0.00000 0.00004 0.00004 0.00060 D77 -3.13794 0.00000 0.00000 -0.00001 -0.00001 -3.13795 D78 -3.14158 -0.00000 0.00000 -0.00004 -0.00004 3.14157 D79 0.00310 -0.00000 0.00000 -0.00009 -0.00009 0.00302 D80 0.00683 -0.00002 0.00000 -0.00098 -0.00098 0.00585 D81 -3.13418 -0.00001 0.00000 -0.00090 -0.00090 -3.13508 D82 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D83 -3.13643 0.00000 0.00000 -0.00008 -0.00008 -3.13651 D84 -3.14060 0.00000 0.00000 0.00005 0.00005 -3.14055 D85 0.00201 0.00000 0.00000 -0.00003 -0.00003 0.00198 D86 3.13540 0.00003 0.00000 0.00180 0.00180 3.13720 D87 -1.07418 0.00002 0.00000 0.00180 0.00180 -1.07238 D88 1.06179 0.00003 0.00000 0.00181 0.00181 1.06360 D89 -2.10477 0.00002 0.00000 0.00104 0.00104 -2.10373 Item Value Threshold Converged? Maximum Force 0.000542 0.000450 NO RMS Force 0.000041 0.000300 YES Maximum Displacement 0.020425 0.001800 NO RMS Displacement 0.002680 0.001200 NO Predicted change in Energy=-7.596631D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044354 0.024635 -0.027372 2 6 0 0.071432 0.001426 1.480526 3 6 0 1.197748 0.449031 2.179329 4 6 0 1.228841 0.454057 3.565716 5 6 0 0.112690 0.000742 4.260242 6 6 0 -1.025216 -0.450857 3.595341 7 6 0 -1.038889 -0.445408 2.210767 8 1 0 -1.910229 -0.784988 1.663079 9 1 0 -1.879228 -0.793994 4.161094 10 7 0 0.135124 -0.001071 5.717861 11 8 0 1.145328 0.409437 6.289578 12 8 0 -0.857356 -0.413243 6.318547 13 1 0 2.099729 0.797818 4.104307 14 1 0 2.064763 0.796742 1.630932 15 6 0 -0.299473 -1.302882 -0.659881 16 6 0 -0.251507 -1.507357 -2.115969 17 6 0 0.087024 -0.491280 -3.008290 18 6 0 0.117914 -0.704818 -4.386240 19 6 0 -0.194612 -1.963186 -4.897849 20 6 0 -0.533150 -2.996543 -4.016844 21 6 0 -0.556922 -2.767256 -2.653077 22 1 0 -0.816685 -3.580164 -1.984562 23 1 0 -0.771651 -3.973131 -4.421081 24 8 0 -0.197797 -2.283040 -6.226638 25 6 0 0.148420 -1.266238 -7.165906 26 1 0 0.086160 -1.732918 -8.146134 27 1 0 -0.551103 -0.427800 -7.116708 28 1 0 1.166052 -0.904004 -6.998984 29 1 0 0.384524 0.113187 -5.040589 30 1 0 0.330802 0.496971 -2.639249 31 1 0 -0.575008 -2.133017 -0.044622 32 1 0 -0.703518 0.754642 -0.348997 33 1 0 1.014686 0.351816 -0.397394 34 8 0 -2.323211 -0.886358 -0.613589 35 1 0 -2.673481 -1.539079 -1.231930 36 8 0 1.615643 -2.080056 -0.420639 37 1 0 1.748568 -2.017523 0.534527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508320 0.000000 3 C 2.525858 1.399022 0.000000 4 C 3.807584 2.427445 1.386745 0.000000 5 C 4.288225 2.780022 2.389250 1.390559 0.000000 6 C 3.807115 2.424797 2.785042 2.429099 1.393149 7 C 2.530538 1.402044 2.409057 2.790614 2.392808 8 H 2.708045 2.139802 3.383613 3.874148 3.384498 9 H 4.681193 3.409283 3.865266 3.401793 2.146898 10 N 5.746007 4.237814 3.721958 2.456641 1.457793 11 O 6.423712 4.944361 4.110774 2.725507 2.313348 12 O 6.424601 4.943788 4.701074 3.561250 2.312789 13 H 4.679011 3.410638 2.154243 1.080137 2.146618 14 H 2.725468 2.151399 1.083216 2.135320 3.370086 15 C 1.510162 2.533798 3.656772 4.824754 5.106557 16 C 2.607062 3.913501 4.937345 6.190325 6.562245 17 C 3.025535 4.515803 5.387883 6.739063 7.285211 18 C 4.420095 5.909305 6.753081 8.112383 8.675222 19 C 5.265937 6.679383 7.605518 8.916346 9.371344 20 C 5.037551 6.290821 7.297983 8.515074 8.826720 21 C 3.879500 5.014689 6.064282 7.227669 7.476909 22 H 4.191248 5.061954 6.134357 7.159938 7.258388 23 H 5.996055 7.164974 8.185319 9.348309 9.588487 24 O 6.619283 8.043112 8.948298 10.267288 10.737165 25 C 7.255057 8.739204 9.559113 10.922200 11.496233 26 H 8.306927 9.781654 10.611866 11.968961 12.526948 27 H 7.128671 8.630424 9.499664 10.865545 11.404353 28 H 7.122075 8.597679 9.277560 10.651815 11.344527 29 H 5.025526 6.529584 7.273331 8.654338 9.305482 30 H 2.669655 4.157570 4.896181 6.269762 6.920751 31 H 2.244855 2.701816 3.841301 4.793889 4.853628 32 H 1.093464 2.124861 3.178150 4.375996 4.741270 33 H 1.088811 2.130513 2.585046 3.970209 4.757144 34 O 2.603637 3.302695 4.688369 5.646271 5.520397 35 H 3.358986 4.155132 5.529528 6.497547 6.348051 36 O 2.655812 3.214278 3.651130 4.739448 5.338467 37 H 2.718546 2.789957 3.015405 3.945495 4.542075 6 7 8 9 10 6 C 0.000000 7 C 1.384652 0.000000 8 H 2.151401 1.083748 0.000000 9 H 1.080350 2.152082 2.498223 0.000000 10 N 2.460445 3.724977 4.608606 2.666433 0.000000 11 O 3.565148 4.705132 5.671646 3.889297 1.231214 12 O 2.728634 4.111915 4.787496 2.417394 1.231148 13 H 3.403456 3.870662 4.954253 4.285929 2.664855 14 H 3.868253 3.392905 4.278255 4.948457 4.589444 15 C 4.399950 3.085874 2.873829 5.098666 6.523740 16 C 5.859512 4.524196 4.189795 6.523794 7.986693 17 C 6.696765 5.339321 5.088908 7.440286 8.740042 18 C 8.067024 6.702685 6.380757 8.778009 10.128594 19 C 8.666679 7.317710 6.883116 9.288132 10.800552 20 C 8.041642 6.748867 6.248908 8.575653 10.207053 21 C 6.680399 5.411123 4.938627 7.216314 8.843264 22 H 6.400888 5.241837 4.723784 6.830873 8.546530 23 H 8.759779 7.516491 6.962587 9.218859 10.926923 24 O 10.025607 8.676067 8.211226 10.627768 12.165085 25 C 10.855722 9.487121 9.078580 11.516740 12.945743 26 H 11.863434 10.497086 10.055088 12.498487 13.971830 27 H 10.722561 9.340238 8.891540 11.361639 12.859983 28 H 10.828052 9.481117 9.192878 11.568629 12.790475 29 H 8.768398 7.410823 7.142254 9.519377 10.761947 30 H 6.450371 5.127065 5.017537 7.266051 8.374224 31 H 4.035057 2.854819 2.552693 4.602393 6.185119 32 H 4.136970 2.846926 2.806254 4.911363 6.170996 33 H 4.554933 3.413978 3.754065 5.519731 6.188255 34 O 4.426007 3.133832 2.316041 4.796170 6.849409 35 H 5.215702 3.964867 3.087440 5.501882 7.652015 36 O 5.075088 4.079573 4.295446 5.904266 6.647954 37 H 4.417794 3.612651 4.022384 5.273511 5.791047 11 12 13 14 15 11 O 0.000000 12 O 2.165268 0.000000 13 H 2.416015 3.887657 0.000000 14 H 4.764278 5.654783 2.473622 0.000000 15 C 7.301676 7.056993 5.732940 3.904595 0.000000 16 C 8.733754 8.526734 7.038037 4.971242 1.471157 17 C 9.401152 9.374851 7.503452 5.205078 2.514579 18 C 10.782867 10.753075 8.847309 6.500097 3.797057 19 C 11.514483 11.342358 9.691540 7.439554 4.290381 20 C 10.983639 10.658277 9.342501 7.282551 3.767266 21 C 9.641583 9.280176 8.088868 6.158576 2.486665 22 H 9.392966 8.886656 8.046522 6.366463 2.684828 23 H 11.730299 11.314581 10.182780 8.211199 4.636788 24 O 12.872804 12.700899 11.022647 8.737600 5.653303 25 C 13.596020 13.548788 11.622634 9.236483 6.521527 26 H 14.632201 14.555368 12.670137 10.291019 7.508504 27 H 13.539104 13.438753 11.594836 9.212137 6.520714 28 H 13.353330 13.479304 11.271691 8.841700 6.518519 29 H 11.359546 11.438941 9.329511 6.913729 4.654429 30 H 8.966330 9.081978 6.978192 4.618542 2.748567 31 H 7.038872 6.597519 5.740873 4.284783 1.069386 32 H 6.899860 6.770802 5.262316 3.403714 2.119742 33 H 6.688496 7.013823 4.652047 2.326957 2.129305 34 O 7.833490 7.101202 6.682618 5.208169 2.066677 35 H 8.657546 7.847007 7.531271 6.008577 2.453353 36 O 7.172571 7.369573 5.384387 3.561828 2.080603 37 H 6.274922 6.543656 4.559911 3.036803 2.476246 16 17 18 19 20 16 C 0.000000 17 C 1.394007 0.000000 18 C 2.436118 1.394739 0.000000 19 C 2.819552 2.411692 1.393882 0.000000 20 C 2.431116 2.770946 2.410880 1.399501 0.000000 21 C 1.403249 2.391843 2.777213 2.411804 1.383112 22 H 2.152492 3.377264 3.861236 3.389518 2.133348 23 H 3.415279 3.854424 3.387390 2.144798 1.083519 24 O 4.183560 3.694495 2.444898 1.366747 2.346218 25 C 5.071483 4.229669 2.835960 2.397392 3.657196 26 H 6.043822 5.285745 3.898051 3.268518 4.362491 27 H 5.124704 4.158165 2.824851 2.721733 4.025906 28 H 5.120287 4.154549 2.822180 2.718095 4.019846 29 H 3.403543 2.141057 1.080919 2.160347 3.400089 30 H 2.151799 1.082709 2.131101 3.380785 3.853417 31 H 2.187826 3.452089 4.622720 4.871074 4.065216 32 H 2.905709 3.041237 4.370824 5.323311 5.249145 33 H 2.830772 2.896230 4.222744 5.203435 5.167952 34 O 2.633391 3.420515 4.497216 4.903609 4.386268 35 H 2.578467 3.445828 4.293896 4.445630 3.802757 36 O 2.586190 3.399534 4.456508 4.830745 4.288352 37 H 3.359420 4.200203 5.347539 5.769716 5.184564 21 22 23 24 25 21 C 0.000000 22 H 1.084070 0.000000 23 H 2.150832 2.468415 0.000000 24 O 3.624055 4.478924 2.538849 0.000000 25 C 4.807930 5.756041 3.963315 1.426876 0.000000 26 H 5.626463 6.495569 4.430623 2.016861 1.087434 27 H 5.039553 6.028835 4.459195 2.087813 1.093037 28 H 5.032619 6.019759 4.451945 2.087664 1.093001 29 H 3.857913 4.941968 4.291681 2.736369 2.544706 30 H 3.382813 4.285834 4.936814 4.569162 4.861357 31 H 2.684515 2.432285 4.751639 6.195331 7.210225 32 H 4.211181 4.634482 6.240059 6.635506 7.161006 33 H 4.157724 4.618819 6.171403 6.510965 7.012936 34 O 3.288931 3.377244 5.141255 6.162340 7.013283 35 H 2.829823 2.860101 4.439848 5.624020 6.576445 36 O 3.189995 3.257668 5.028563 6.086001 6.950804 37 H 4.004773 3.920227 5.893552 7.040753 7.900733 26 27 28 29 30 26 H 0.000000 27 H 1.780211 0.000000 28 H 1.780230 1.785847 0.000000 29 H 3.625125 2.340584 2.341105 0.000000 30 H 5.946262 4.656243 4.654853 2.432408 0.000000 31 H 8.138287 7.274802 7.273576 5.561099 3.803869 32 H 8.222341 6.871922 7.104134 4.858636 2.526157 33 H 8.077824 6.943247 6.721680 4.691834 2.348336 34 O 7.953677 6.755828 7.276575 5.284814 3.613958 35 H 7.447107 6.353742 6.957315 5.156284 3.892527 36 O 7.883090 7.229252 6.697750 5.260220 3.635123 37 H 8.842991 8.145988 7.637607 6.122293 4.290175 31 32 33 34 35 31 H 0.000000 32 H 2.906499 0.000000 33 H 2.970854 1.765456 0.000000 34 O 2.221283 2.320840 3.566704 0.000000 35 H 2.483154 3.149838 4.227826 0.964924 0.000000 36 O 2.223319 3.663216 2.505133 4.120282 4.398572 37 H 2.397448 3.805029 2.649685 4.379166 4.785792 36 37 36 O 0.000000 37 H 0.966396 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.220863 -0.478287 -0.744386 2 6 0 1.701283 -0.337775 -0.492110 3 6 0 2.500646 -1.469114 -0.296270 4 6 0 3.866591 -1.356704 -0.085029 5 6 0 4.437498 -0.088856 -0.068214 6 6 0 3.670449 1.058088 -0.260620 7 6 0 2.308643 0.925746 -0.473298 8 1 0 1.684452 1.797397 -0.631781 9 1 0 4.141720 2.030120 -0.246043 10 7 0 5.872074 0.041569 0.155708 11 8 0 6.536460 -0.982643 0.315300 12 8 0 6.361510 1.171063 0.176264 13 1 0 4.482554 -2.230661 0.068218 14 1 0 2.047640 -2.453001 -0.306704 15 6 0 -0.645180 0.330119 0.192117 16 6 0 -2.112487 0.224211 0.182300 17 6 0 -2.801774 -0.603808 -0.702303 18 6 0 -4.194291 -0.682474 -0.700130 19 6 0 -4.928289 0.080820 0.206257 20 6 0 -4.253177 0.915027 1.104549 21 6 0 -2.871635 0.979141 1.089430 22 1 0 -2.364503 1.626966 1.795368 23 1 0 -4.829769 1.503025 1.808689 24 8 0 -6.292141 0.083037 0.295132 25 6 0 -7.027269 -0.757028 -0.593606 26 1 0 -8.075720 -0.603451 -0.349314 27 1 0 -6.851818 -0.479211 -1.636087 28 1 0 -6.769461 -1.809013 -0.446929 29 1 0 -4.686387 -1.337168 -1.405541 30 1 0 -2.257606 -1.205127 -1.419627 31 1 0 -0.193944 0.993976 0.898705 32 1 0 0.010942 -0.149022 -1.765749 33 1 0 -0.057215 -1.528030 -0.665509 34 8 0 -0.585637 1.977866 -1.053892 35 1 0 -1.319184 2.506727 -0.717300 36 8 0 -0.490415 -1.037310 1.752595 37 1 0 0.464328 -1.085247 1.894329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1783413 0.0974637 0.0952177 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.5570871474 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.51D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000421 -0.000004 0.000018 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23553612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2096 837. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-14 for 2743 2737. Error on total polarization charges = 0.02543 SCF Done: E(RB3LYP) = -1012.37351116 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033929 0.000017853 -0.000007829 2 6 0.000015331 -0.000013090 -0.000005742 3 6 -0.000010917 0.000025284 0.000000877 4 6 -0.000005278 0.000020040 -0.000011970 5 6 -0.000006934 0.000007411 -0.000633593 6 6 -0.000001776 -0.000014597 -0.000012720 7 6 0.000000498 -0.000026292 0.000006518 8 1 -0.000005606 0.000011105 -0.000005272 9 1 0.000000179 -0.000013836 -0.000001064 10 7 -0.000012007 -0.000005584 0.000597171 11 8 0.000039240 -0.000002979 0.000030494 12 8 -0.000037679 0.000010068 0.000032710 13 1 -0.000005433 0.000007883 0.000001243 14 1 0.000000249 -0.000003996 0.000000427 15 6 0.000052017 -0.000005101 0.000042049 16 6 -0.000031416 0.000003728 -0.000001112 17 6 0.000059023 -0.000009171 -0.000003422 18 6 0.000006331 -0.000000441 0.000005364 19 6 -0.000034699 0.000007607 0.000002270 20 6 0.000002643 0.000002744 -0.000001439 21 6 -0.000036757 0.000006157 -0.000001994 22 1 0.000012415 -0.000003409 0.000002693 23 1 0.000005041 -0.000002054 0.000000787 24 8 0.000063619 -0.000010406 -0.000006004 25 6 -0.000023921 0.000002530 -0.000005146 26 1 -0.000007044 0.000003567 -0.000001716 27 1 0.000007873 -0.000001942 0.000002564 28 1 0.000008766 -0.000004125 -0.000000921 29 1 0.000004248 -0.000000661 0.000002906 30 1 -0.000002229 0.000000960 0.000000958 31 1 0.000010618 -0.000003827 -0.000016863 32 1 -0.000008724 0.000003542 0.000010800 33 1 -0.000004432 -0.000002055 -0.000008630 34 8 -0.000003041 -0.000012858 -0.000014690 35 1 -0.000004245 -0.000009757 0.000005419 36 8 0.000002794 0.000004046 -0.000013901 37 1 -0.000014817 0.000011653 0.000008775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633593 RMS 0.000084218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660323 RMS 0.000048494 Search for a saddle point. Step number 58 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 32 33 36 38 39 41 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03800 0.00089 0.00119 0.00239 0.00333 Eigenvalues --- 0.00493 0.00621 0.01200 0.01299 0.01427 Eigenvalues --- 0.01570 0.01591 0.01723 0.01815 0.01919 Eigenvalues --- 0.02094 0.02193 0.02249 0.02314 0.02402 Eigenvalues --- 0.02564 0.02607 0.02659 0.02717 0.02855 Eigenvalues --- 0.02970 0.03140 0.03167 0.03657 0.03713 Eigenvalues --- 0.04029 0.04504 0.04863 0.06111 0.07355 Eigenvalues --- 0.07806 0.08365 0.08791 0.08866 0.09020 Eigenvalues --- 0.10174 0.10774 0.10834 0.11080 0.11560 Eigenvalues --- 0.11811 0.11843 0.12113 0.12351 0.12712 Eigenvalues --- 0.13648 0.14738 0.15918 0.17694 0.18216 Eigenvalues --- 0.18577 0.18793 0.19036 0.19176 0.19560 Eigenvalues --- 0.19657 0.20180 0.22177 0.23597 0.23980 Eigenvalues --- 0.25050 0.27123 0.27446 0.29440 0.29719 Eigenvalues --- 0.31378 0.32509 0.32668 0.33079 0.33184 Eigenvalues --- 0.33214 0.33489 0.34002 0.34522 0.34698 Eigenvalues --- 0.34713 0.34918 0.34963 0.35306 0.35315 Eigenvalues --- 0.35634 0.38196 0.38730 0.38997 0.39267 Eigenvalues --- 0.41287 0.42453 0.43317 0.43416 0.44038 Eigenvalues --- 0.44978 0.48005 0.48741 0.49476 0.49519 Eigenvalues --- 0.50427 0.61729 0.91650 1.04371 1.92177 Eigenvectors required to have negative eigenvalues: R20 R21 D12 D16 D8 1 -0.58577 0.50698 -0.20990 -0.20379 -0.20197 D50 D47 D49 D48 D7 1 0.18805 -0.18352 0.16571 -0.16118 0.15401 RFO step: Lambda0=7.524939064D-09 Lambda=-5.79756263D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148720 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85031 -0.00000 0.00000 0.00001 0.00001 2.85032 R2 2.85379 0.00000 0.00000 -0.00001 -0.00001 2.85378 R3 2.06635 0.00000 0.00000 0.00001 0.00001 2.06636 R4 2.05755 -0.00000 0.00000 -0.00001 -0.00001 2.05755 R5 2.64377 0.00000 0.00000 0.00000 0.00000 2.64377 R6 2.64948 0.00000 0.00000 -0.00001 -0.00001 2.64947 R7 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R8 2.04698 0.00000 0.00000 0.00000 0.00000 2.04698 R9 2.62778 0.00001 0.00000 -0.00000 -0.00000 2.62777 R10 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R11 2.63267 0.00001 0.00000 -0.00001 -0.00001 2.63266 R12 2.75483 0.00066 0.00000 0.00009 0.00009 2.75492 R13 2.61661 0.00000 0.00000 -0.00000 -0.00000 2.61661 R14 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R15 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 R16 2.32666 0.00005 0.00000 0.00001 0.00001 2.32667 R17 2.32653 0.00004 0.00000 0.00003 0.00003 2.32656 R18 2.78008 0.00000 0.00000 0.00003 0.00003 2.78011 R19 2.02085 -0.00001 0.00000 -0.00000 -0.00000 2.02085 R20 3.90545 0.00001 0.00000 -0.00047 -0.00047 3.90498 R21 3.93177 -0.00001 0.00000 -0.00009 -0.00009 3.93168 R22 2.63429 0.00001 0.00000 -0.00001 -0.00001 2.63428 R23 2.65176 0.00000 0.00000 -0.00002 -0.00002 2.65174 R24 2.63567 -0.00000 0.00000 0.00001 0.00001 2.63568 R25 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R26 2.63406 0.00001 0.00000 -0.00000 -0.00000 2.63405 R27 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 R28 2.64467 0.00000 0.00000 0.00000 0.00000 2.64468 R29 2.58278 0.00001 0.00000 0.00002 0.00002 2.58280 R30 2.61370 0.00000 0.00000 0.00000 0.00000 2.61371 R31 2.04755 0.00000 0.00000 0.00000 0.00000 2.04756 R32 2.04860 0.00000 0.00000 0.00001 0.00001 2.04860 R33 2.69641 -0.00000 0.00000 -0.00001 -0.00001 2.69639 R34 2.05495 0.00000 0.00000 0.00000 0.00000 2.05495 R35 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R36 2.06547 0.00000 0.00000 0.00000 0.00000 2.06548 R37 4.20146 -0.00001 0.00000 -0.00005 -0.00005 4.20142 R38 1.82344 0.00000 0.00000 0.00003 0.00003 1.82347 R39 1.82622 0.00001 0.00000 0.00001 0.00001 1.82624 A1 1.99246 -0.00000 0.00000 0.00003 0.00003 1.99249 A2 1.89294 0.00000 0.00000 0.00000 0.00000 1.89294 A3 1.90537 -0.00000 0.00000 -0.00003 -0.00003 1.90534 A4 1.88384 0.00000 0.00000 0.00004 0.00004 1.88388 A5 1.90151 -0.00000 0.00000 0.00001 0.00001 1.90151 A6 1.88489 0.00000 0.00000 -0.00005 -0.00005 1.88484 A7 2.10468 0.00000 0.00000 -0.00000 -0.00000 2.10468 A8 2.10759 -0.00000 0.00000 0.00001 0.00001 2.10760 A9 2.07074 0.00000 0.00000 -0.00001 -0.00001 2.07073 A10 2.11598 0.00000 0.00000 -0.00000 -0.00000 2.11598 A11 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08773 A12 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A13 2.07162 0.00000 0.00000 -0.00000 -0.00000 2.07162 A14 2.11500 -0.00000 0.00000 0.00001 0.00001 2.11501 A15 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09655 A16 2.12105 -0.00001 0.00000 0.00001 0.00001 2.12107 A17 2.07996 0.00001 0.00000 -0.00000 -0.00000 2.07996 A18 2.08217 0.00000 0.00000 -0.00001 -0.00001 2.08216 A19 2.07605 0.00000 0.00000 -0.00002 -0.00002 2.07603 A20 2.09289 -0.00000 0.00000 0.00001 0.00001 2.09289 A21 2.11424 -0.00000 0.00000 0.00001 0.00001 2.11426 A22 2.11092 0.00000 0.00000 0.00002 0.00002 2.11094 A23 2.06390 -0.00001 0.00000 -0.00005 -0.00005 2.06385 A24 2.10836 0.00000 0.00000 0.00003 0.00003 2.10839 A25 2.06748 0.00000 0.00000 -0.00002 -0.00002 2.06746 A26 2.06674 0.00002 0.00000 -0.00000 -0.00000 2.06674 A27 2.14897 -0.00002 0.00000 0.00002 0.00002 2.14899 A28 2.12857 -0.00000 0.00000 0.00002 0.00002 2.12859 A29 2.09448 0.00001 0.00000 0.00004 0.00004 2.09453 A30 1.60720 0.00000 0.00000 -0.00021 -0.00021 1.60699 A31 1.64148 0.00000 0.00000 0.00001 0.00001 1.64149 A32 2.06003 -0.00001 0.00000 -0.00006 -0.00006 2.05998 A33 1.65300 -0.00001 0.00000 0.00000 0.00000 1.65300 A34 1.60268 0.00000 0.00000 -0.00005 -0.00005 1.60263 A35 1.46184 -0.00000 0.00000 0.00024 0.00024 1.46208 A36 2.14143 0.00000 0.00000 0.00002 0.00002 2.14145 A37 2.09040 -0.00000 0.00000 -0.00001 -0.00001 2.09039 A38 2.05136 -0.00000 0.00000 -0.00001 -0.00001 2.05134 A39 2.12491 -0.00000 0.00000 0.00001 0.00001 2.12492 A40 2.09647 -0.00000 0.00000 0.00000 0.00000 2.09647 A41 2.06179 0.00000 0.00000 -0.00001 -0.00001 2.06178 A42 2.08964 0.00000 0.00000 0.00001 0.00001 2.08964 A43 2.08022 -0.00000 0.00000 -0.00002 -0.00002 2.08020 A44 2.11333 0.00000 0.00000 0.00001 0.00001 2.11334 A45 2.08262 -0.00000 0.00000 -0.00002 -0.00002 2.08261 A46 2.17565 0.00001 0.00000 0.00003 0.00003 2.17568 A47 2.02491 -0.00000 0.00000 -0.00001 -0.00001 2.02490 A48 2.09724 0.00000 0.00000 0.00001 0.00001 2.09725 A49 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07589 A50 2.11005 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A51 2.12059 -0.00000 0.00000 0.00001 0.00001 2.12059 A52 2.08217 -0.00000 0.00000 0.00001 0.00001 2.08218 A53 2.08043 0.00000 0.00000 -0.00002 -0.00002 2.08041 A54 2.06310 0.00002 0.00000 0.00005 0.00005 2.06314 A55 1.84799 0.00000 0.00000 -0.00000 -0.00000 1.84799 A56 1.94089 0.00000 0.00000 0.00001 0.00001 1.94091 A57 1.94072 -0.00000 0.00000 0.00000 0.00000 1.94072 A58 1.91041 -0.00000 0.00000 -0.00002 -0.00002 1.91039 A59 1.91049 0.00000 0.00000 0.00000 0.00000 1.91049 A60 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A61 1.77703 0.00001 0.00000 0.00019 0.00019 1.77721 A62 1.78860 -0.00002 0.00000 -0.00015 -0.00015 1.78846 A63 1.54070 -0.00001 0.00000 -0.00016 -0.00016 1.54054 A64 3.24868 0.00001 0.00000 -0.00020 -0.00020 3.24848 A65 2.93981 0.00000 0.00000 0.00018 0.00018 2.93999 D1 2.20512 0.00001 0.00000 0.00057 0.00057 2.20569 D2 -0.95700 0.00001 0.00000 0.00051 0.00051 -0.95649 D3 -1.97726 0.00001 0.00000 0.00065 0.00065 -1.97661 D4 1.14381 0.00001 0.00000 0.00059 0.00059 1.14439 D5 0.07250 0.00001 0.00000 0.00057 0.00057 0.07307 D6 -3.08961 0.00001 0.00000 0.00051 0.00051 -3.08910 D7 -3.03996 0.00000 0.00000 0.00085 0.00085 -3.03911 D8 0.08659 0.00001 0.00000 0.00083 0.00083 0.08742 D9 1.55258 0.00001 0.00000 0.00098 0.00098 1.55356 D10 -1.38723 0.00001 0.00000 0.00080 0.00080 -1.38643 D11 1.13734 0.00000 0.00000 0.00080 0.00080 1.13814 D12 -2.01929 0.00001 0.00000 0.00078 0.00078 -2.01851 D13 -0.55330 0.00001 0.00000 0.00093 0.00093 -0.55237 D14 2.79007 0.00001 0.00000 0.00075 0.00075 2.79082 D15 -0.90523 0.00000 0.00000 0.00084 0.00084 -0.90439 D16 2.22133 0.00001 0.00000 0.00081 0.00081 2.22213 D17 -2.59587 0.00001 0.00000 0.00096 0.00096 -2.59491 D18 0.74750 0.00000 0.00000 0.00078 0.00078 0.74828 D19 3.12302 -0.00000 0.00000 0.00002 0.00002 3.12304 D20 -0.02120 -0.00001 0.00000 -0.00001 -0.00001 -0.02121 D21 0.00153 -0.00000 0.00000 0.00008 0.00008 0.00160 D22 3.14049 -0.00000 0.00000 0.00005 0.00005 3.14054 D23 -3.12574 0.00000 0.00000 0.00008 0.00008 -3.12566 D24 0.01365 -0.00000 0.00000 -0.00006 -0.00006 0.01359 D25 -0.00427 -0.00000 0.00000 0.00002 0.00002 -0.00426 D26 3.13511 -0.00001 0.00000 -0.00012 -0.00012 3.13499 D27 0.00176 0.00000 0.00000 -0.00010 -0.00010 0.00166 D28 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D29 -3.13721 0.00000 0.00000 -0.00007 -0.00007 -3.13729 D30 0.00027 0.00000 0.00000 0.00003 0.00003 0.00030 D31 -0.00244 0.00000 0.00000 0.00003 0.00003 -0.00241 D32 3.13943 0.00000 0.00000 0.00004 0.00004 3.13948 D33 -3.13997 -0.00000 0.00000 -0.00008 -0.00008 -3.14004 D34 0.00191 -0.00000 0.00000 -0.00006 -0.00006 0.00185 D35 -0.00023 -0.00000 0.00000 0.00007 0.00007 -0.00016 D36 -3.13765 -0.00000 0.00000 -0.00006 -0.00006 -3.13771 D37 3.14108 -0.00000 0.00000 0.00005 0.00005 3.14113 D38 0.00366 -0.00000 0.00000 -0.00008 -0.00008 0.00358 D39 0.00783 -0.00002 0.00000 -0.00243 -0.00243 0.00540 D40 -3.13370 -0.00002 0.00000 -0.00243 -0.00243 -3.13613 D41 -3.13349 -0.00002 0.00000 -0.00241 -0.00241 -3.13590 D42 0.00817 -0.00002 0.00000 -0.00242 -0.00242 0.00575 D43 0.00364 0.00000 0.00000 -0.00009 -0.00009 0.00355 D44 -3.13569 0.00001 0.00000 0.00005 0.00005 -3.13564 D45 3.14101 0.00000 0.00000 0.00004 0.00004 3.14105 D46 0.00168 0.00001 0.00000 0.00018 0.00018 0.00186 D47 -0.02193 0.00003 0.00000 0.00055 0.00055 -0.02138 D48 3.12149 0.00003 0.00000 0.00037 0.00037 3.12186 D49 3.13442 0.00002 0.00000 0.00058 0.00058 3.13500 D50 -0.00535 0.00002 0.00000 0.00040 0.00040 -0.00495 D51 1.64345 0.00003 0.00000 0.00030 0.00030 1.64376 D52 -1.49632 0.00003 0.00000 0.00013 0.00013 -1.49619 D53 -1.69609 0.00003 0.00000 0.00057 0.00057 -1.69552 D54 1.44732 0.00002 0.00000 0.00040 0.00040 1.44772 D55 2.85486 0.00000 0.00000 0.00757 0.00757 2.86244 D56 0.72021 0.00000 0.00000 0.00758 0.00758 0.72780 D57 -1.33461 0.00001 0.00000 0.00763 0.00763 -1.32697 D58 1.01069 0.00000 0.00000 0.00010 0.00010 1.01080 D59 -3.13937 0.00000 0.00000 0.00012 0.00012 -3.13926 D60 -3.13422 -0.00000 0.00000 -0.00007 -0.00007 -3.13430 D61 0.00238 -0.00000 0.00000 -0.00014 -0.00014 0.00224 D62 0.00559 0.00000 0.00000 0.00010 0.00010 0.00569 D63 -3.14100 0.00000 0.00000 0.00003 0.00003 -3.14097 D64 3.13274 0.00000 0.00000 0.00010 0.00010 3.13284 D65 -0.00979 -0.00000 0.00000 0.00008 0.00008 -0.00971 D66 -0.00713 -0.00000 0.00000 -0.00007 -0.00007 -0.00719 D67 3.13353 -0.00001 0.00000 -0.00009 -0.00009 3.13344 D68 -0.00108 -0.00000 0.00000 -0.00006 -0.00006 -0.00114 D69 3.13980 0.00000 0.00000 -0.00004 -0.00004 3.13977 D70 -3.13777 0.00000 0.00000 -0.00000 -0.00000 -3.13777 D71 0.00311 0.00000 0.00000 0.00002 0.00002 0.00313 D72 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D73 3.14017 0.00000 0.00000 -0.00002 -0.00002 3.14015 D74 3.14021 -0.00000 0.00000 -0.00003 -0.00003 3.14018 D75 -0.00070 -0.00000 0.00000 -0.00005 -0.00005 -0.00075 D76 0.00060 0.00000 0.00000 0.00003 0.00003 0.00064 D77 -3.13795 0.00000 0.00000 0.00004 0.00004 -3.13791 D78 3.14157 -0.00000 0.00000 0.00005 0.00005 -3.14157 D79 0.00302 -0.00000 0.00000 0.00005 0.00005 0.00307 D80 0.00585 -0.00002 0.00000 0.00032 0.00032 0.00617 D81 -3.13508 -0.00002 0.00000 0.00030 0.00030 -3.13478 D82 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D83 -3.13651 0.00000 0.00000 0.00002 0.00002 -3.13649 D84 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D85 0.00198 0.00000 0.00000 0.00002 0.00002 0.00200 D86 3.13720 0.00002 0.00000 -0.00025 -0.00025 3.13695 D87 -1.07238 0.00001 0.00000 -0.00027 -0.00027 -1.07265 D88 1.06360 0.00001 0.00000 -0.00025 -0.00025 1.06335 D89 -2.10373 0.00001 0.00000 0.00000 0.00000 -2.10372 Item Value Threshold Converged? Maximum Force 0.000660 0.000450 NO RMS Force 0.000048 0.000300 YES Maximum Displacement 0.008481 0.001800 NO RMS Displacement 0.001487 0.001200 NO Predicted change in Energy=-2.861156D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043153 0.025000 -0.027471 2 6 0 0.070943 0.001567 1.480417 3 6 0 1.197212 0.449992 2.178774 4 6 0 1.228947 0.454796 3.565149 5 6 0 0.113452 0.000535 4.260107 6 6 0 -1.024420 -0.451818 3.595670 7 6 0 -1.038688 -0.446235 2.211104 8 1 0 -1.910017 -0.786336 1.663724 9 1 0 -1.877893 -0.795738 4.161762 10 7 0 0.136544 -0.001468 5.717762 11 8 0 1.147707 0.407302 6.289045 12 8 0 -0.856363 -0.412047 6.318861 13 1 0 2.099792 0.799193 4.103403 14 1 0 2.063690 0.798506 1.630038 15 6 0 -0.300626 -1.302486 -0.660062 16 6 0 -0.252265 -1.507007 -2.116146 17 6 0 0.087243 -0.491177 -3.008373 18 6 0 0.118573 -0.704785 -4.386305 19 6 0 -0.194422 -1.963000 -4.897998 20 6 0 -0.533865 -2.996133 -4.017077 21 6 0 -0.558096 -2.766764 -2.653329 22 1 0 -0.818544 -3.579525 -1.984894 23 1 0 -0.772693 -3.972621 -4.421361 24 8 0 -0.197276 -2.282933 -6.226782 25 6 0 0.150207 -1.266525 -7.165999 26 1 0 0.088234 -1.733329 -8.146187 27 1 0 -0.548782 -0.427607 -7.117393 28 1 0 1.167981 -0.904950 -6.998511 29 1 0 0.385912 0.113056 -5.040561 30 1 0 0.331407 0.496961 -2.639284 31 1 0 -0.576404 -2.132616 -0.044907 32 1 0 -0.705006 0.754925 -0.348638 33 1 0 1.013236 0.352493 -0.397863 34 8 0 -2.323991 -0.885306 -0.614420 35 1 0 -2.675297 -1.542494 -1.227442 36 8 0 1.614321 -2.079808 -0.420370 37 1 0 1.746858 -2.017323 0.534860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508326 0.000000 3 C 2.525864 1.399024 0.000000 4 C 3.807591 2.427446 1.386746 0.000000 5 C 4.288224 2.780015 2.389245 1.390557 0.000000 6 C 3.807127 2.424804 2.785050 2.429103 1.393145 7 C 2.530545 1.402038 2.409049 2.790603 2.392790 8 H 2.708003 2.139765 3.383586 3.874135 3.384493 9 H 4.681208 3.409292 3.865275 3.401799 2.146899 10 N 5.746054 4.237854 3.721998 2.456678 1.457840 11 O 6.423751 4.944385 4.110791 2.725521 2.313381 12 O 6.424646 4.943836 4.701128 3.561302 2.312841 13 H 4.679024 3.410644 2.154249 1.080138 2.146615 14 H 2.725476 2.151404 1.083216 2.135319 3.370081 15 C 1.510157 2.533825 3.657005 4.824939 5.106602 16 C 2.607083 3.913506 4.937324 6.190297 6.562243 17 C 3.025584 4.515783 5.387423 6.738660 7.285140 18 C 4.420147 5.909283 6.752572 8.111915 8.675133 19 C 5.265987 6.679380 7.605254 8.916085 9.371293 20 C 5.037573 6.290821 7.298011 8.515078 8.826709 21 C 3.879508 5.014699 6.064474 7.227824 7.476932 22 H 4.191256 5.061994 6.134852 7.160372 7.258476 23 H 5.996070 7.164976 8.185464 9.348418 9.588488 24 O 6.619352 8.043122 8.948009 10.266995 10.737114 25 C 7.255210 8.739271 9.558632 10.921729 11.496203 26 H 8.307064 9.781701 10.611388 11.968480 12.526893 27 H 7.128971 8.630793 9.499337 10.865342 11.404795 28 H 7.122179 8.597528 9.276814 10.650987 11.344091 29 H 5.025565 6.529532 7.272588 8.653654 9.305338 30 H 2.669720 4.157547 4.895458 6.269158 6.920660 31 H 2.244875 2.701927 3.841919 4.794424 4.853800 32 H 1.093471 2.124873 3.177928 4.375840 4.741255 33 H 1.088808 2.130493 2.585036 3.970196 4.757117 34 O 2.603178 3.303119 4.688691 5.646949 5.521490 35 H 3.359604 4.154331 5.528891 6.496247 6.345963 36 O 2.655778 3.213585 3.650948 4.738892 5.337349 37 H 2.718440 2.789030 3.015330 3.944903 4.540620 6 7 8 9 10 6 C 0.000000 7 C 1.384651 0.000000 8 H 2.151418 1.083747 0.000000 9 H 1.080351 2.152089 2.498262 0.000000 10 N 2.460473 3.725002 4.608650 2.666450 0.000000 11 O 3.565178 4.705152 5.671687 3.889330 1.231222 12 O 2.728662 4.111944 4.787544 2.417399 1.231162 13 H 3.403457 3.870651 4.954241 4.285928 2.664874 14 H 3.868261 3.392899 4.278225 4.948466 4.589481 15 C 4.399860 3.085692 2.873418 5.098485 6.523834 16 C 5.859564 4.524245 4.189861 6.523857 7.986736 17 C 6.697068 5.339726 5.089662 7.440790 8.740005 18 C 8.067363 6.703126 6.381589 8.778587 10.128531 19 C 8.666889 7.317970 6.883604 9.288478 10.800533 20 C 8.041647 6.748856 6.248880 8.575637 10.207084 21 C 6.680301 5.410964 4.938293 7.216112 8.843334 22 H 6.400596 5.241409 4.722884 6.830305 8.546671 23 H 8.759692 7.516365 6.962340 9.218680 10.926966 24 O 10.025852 8.676368 8.211783 10.628174 12.165059 25 C 10.856197 9.487697 9.079599 11.517509 12.945728 26 H 11.863873 10.497621 10.056051 12.499214 13.971785 27 H 10.723644 9.341371 8.893237 11.363160 12.860501 28 H 10.828140 9.481393 9.193609 11.568966 12.789986 29 H 8.768843 7.411405 7.143363 9.520161 10.761822 30 H 6.450822 5.127674 5.018637 7.266795 8.374165 31 H 4.034799 2.854326 2.551552 4.601868 6.185342 32 H 4.137126 2.847174 2.806623 4.911611 6.171025 33 H 4.554916 3.413951 3.753995 5.519714 6.188275 34 O 4.427375 3.135023 2.317566 4.797806 6.850689 35 H 5.213193 3.962811 3.084846 5.498820 7.649646 36 O 5.073646 4.078195 4.293889 5.902570 6.646803 37 H 4.415807 3.610731 4.020249 5.271197 5.789582 11 12 13 14 15 11 O 0.000000 12 O 2.165299 0.000000 13 H 2.416003 3.887699 0.000000 14 H 4.764285 5.654840 2.473629 0.000000 15 C 7.301447 7.057414 5.733207 3.904960 0.000000 16 C 8.733369 8.527205 7.038006 4.971211 1.471173 17 C 9.400736 9.375177 7.502851 5.204276 2.514603 18 C 10.782344 10.753454 8.846600 6.499211 3.797086 19 C 11.513886 11.342908 9.691148 7.439103 4.290415 20 C 10.983041 10.658945 9.342528 7.282615 3.767279 21 C 9.641084 9.280832 8.089119 6.158908 2.486668 22 H 9.392496 8.887445 8.047186 6.367272 2.684832 23 H 11.729640 11.315346 10.182975 8.211465 4.636792 24 O 12.872151 12.701487 11.022194 8.737097 5.653347 25 C 13.595400 13.549346 11.621855 9.235586 6.521638 26 H 14.631497 14.555950 12.669353 10.290151 7.508589 27 H 13.539118 13.439783 11.594234 9.211184 6.521052 28 H 13.352211 13.479366 11.270531 8.840583 6.518495 29 H 11.359000 11.439207 9.328465 6.912429 4.654446 30 H 8.966016 9.082151 6.977275 4.617234 2.748599 31 H 7.038657 6.598203 5.741603 4.285676 1.069385 32 H 6.900161 6.770544 5.262084 3.403342 2.119775 33 H 6.688484 7.013865 4.652047 2.326964 2.129304 34 O 7.834625 7.102696 6.683206 5.208125 2.066429 35 H 8.655325 7.844305 7.530132 6.008617 2.453281 36 O 7.170753 7.369053 5.384130 3.562415 2.080554 37 H 6.272833 6.542809 4.559806 3.037876 2.476090 16 17 18 19 20 16 C 0.000000 17 C 1.394003 0.000000 18 C 2.436124 1.394742 0.000000 19 C 2.819570 2.411697 1.393880 0.000000 20 C 2.431117 2.770931 2.410867 1.399502 0.000000 21 C 1.403241 2.391823 2.777201 2.411811 1.383114 22 H 2.152493 3.377255 3.861229 3.389521 2.133344 23 H 3.415276 3.854410 3.387379 2.144797 1.083520 24 O 4.183589 3.694523 2.444928 1.366760 2.346219 25 C 5.071570 4.229774 2.836063 2.397431 3.657213 26 H 6.043886 5.285838 3.898146 3.268543 4.362480 27 H 5.124987 4.158439 2.825072 2.721896 4.026103 28 H 5.120259 4.154564 2.822223 2.718045 4.019735 29 H 3.403539 2.141049 1.080919 2.160353 3.400083 30 H 2.151798 1.082709 2.131097 3.380783 3.853403 31 H 2.187803 3.452083 4.622708 4.871054 4.065169 32 H 2.906097 3.042141 4.371703 5.323955 5.249492 33 H 2.830501 2.895515 4.222077 5.202996 5.167739 34 O 2.633200 3.420584 4.497312 4.903624 4.386139 35 H 2.581112 3.450885 4.299521 4.450230 3.805372 36 O 2.586098 3.399041 4.456073 4.830564 4.288432 37 H 3.359278 4.199755 5.347142 5.769529 5.184582 21 22 23 24 25 21 C 0.000000 22 H 1.084075 0.000000 23 H 2.150833 2.468400 0.000000 24 O 3.624066 4.478922 2.538837 0.000000 25 C 4.807973 5.756066 3.963298 1.426870 0.000000 26 H 5.626475 6.495554 4.430570 2.016853 1.087435 27 H 5.039803 6.029088 4.459355 2.087817 1.093038 28 H 5.032524 6.019633 4.451800 2.087662 1.093002 29 H 3.857900 4.941960 4.291682 2.736420 2.544855 30 H 3.382797 4.285831 4.936801 4.569186 4.861467 31 H 2.684463 2.432226 4.751578 6.195314 7.210272 32 H 4.211351 4.634401 6.240300 6.636185 7.161988 33 H 4.157641 4.618966 6.171280 6.510539 7.012397 34 O 3.288680 3.376890 5.141093 6.162377 7.013571 35 H 2.830995 2.858454 4.441457 5.628698 6.582256 36 O 3.190205 3.258177 5.028768 6.085850 6.950436 37 H 4.004875 3.920576 5.893679 7.040597 7.900393 26 27 28 29 30 26 H 0.000000 27 H 1.780201 0.000000 28 H 1.780233 1.785851 0.000000 29 H 3.625282 2.340769 2.341268 0.000000 30 H 5.946369 4.656502 4.654897 2.432382 0.000000 31 H 8.138299 7.275154 7.273420 5.561083 3.803891 32 H 8.223285 6.873051 7.105215 4.859654 2.527402 33 H 8.077303 6.942661 6.721136 4.691004 2.347282 34 O 7.953961 6.756442 7.276735 5.284981 3.614122 35 H 7.452688 6.360548 6.962937 5.162531 3.897813 36 O 7.882718 7.229032 6.697122 5.259639 3.634445 37 H 8.842639 8.145804 7.637024 6.121765 4.289559 31 32 33 34 35 31 H 0.000000 32 H 2.906317 0.000000 33 H 2.971077 1.765427 0.000000 34 O 2.221303 2.319937 3.565968 0.000000 35 H 2.480319 3.151583 4.229002 0.964940 0.000000 36 O 2.223295 3.663350 2.505574 4.120048 4.397829 37 H 2.397284 3.804940 2.650321 4.378826 4.783997 36 37 36 O 0.000000 37 H 0.966403 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.220861 -0.477396 -0.745127 2 6 0 1.701263 -0.337328 -0.492462 3 6 0 2.500381 -1.468951 -0.297247 4 6 0 3.866301 -1.356936 -0.085637 5 6 0 4.437446 -0.089210 -0.067932 6 6 0 3.670673 1.058006 -0.259781 7 6 0 2.308872 0.926053 -0.472726 8 1 0 1.684853 1.797895 -0.630842 9 1 0 4.142123 2.029941 -0.244457 10 7 0 5.872053 0.040804 0.156335 11 8 0 6.535778 -0.983521 0.318000 12 8 0 6.362127 1.170067 0.175085 13 1 0 4.482083 -2.231107 0.067124 14 1 0 2.047198 -2.452749 -0.308444 15 6 0 -0.645225 0.331113 0.191240 16 6 0 -2.112522 0.224820 0.181749 17 6 0 -2.801758 -0.604170 -0.701979 18 6 0 -4.194254 -0.683247 -0.699448 19 6 0 -4.928291 0.080562 0.206471 20 6 0 -4.253221 0.915687 1.103941 21 6 0 -2.871700 0.980220 1.088449 22 1 0 -2.364620 1.628755 1.793779 23 1 0 -4.829830 1.504062 1.807754 24 8 0 -6.292137 0.082488 0.295644 25 6 0 -7.027274 -0.758753 -0.591964 26 1 0 -8.075689 -0.605361 -0.347399 27 1 0 -6.852377 -0.481894 -1.634793 28 1 0 -6.768977 -1.810488 -0.444353 29 1 0 -4.686286 -1.338680 -1.404215 30 1 0 -2.257575 -1.205916 -1.418935 31 1 0 -0.194077 0.995339 0.897536 32 1 0 0.011295 -0.148010 -1.766531 33 1 0 -0.057493 -1.527077 -0.666452 34 8 0 -0.586326 1.977920 -1.055631 35 1 0 -1.315452 2.510206 -0.714816 36 8 0 -0.489909 -1.035722 1.752119 37 1 0 0.464887 -1.083222 1.893687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1782577 0.0974651 0.0952170 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.5555800455 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.50D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000193 -0.000003 0.000005 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23553612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2158. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 2054 968. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-14 for 2743 2737. Error on total polarization charges = 0.02542 SCF Done: E(RB3LYP) = -1012.37351158 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027682 0.000012292 -0.000005432 2 6 0.000014215 -0.000008770 -0.000003099 3 6 -0.000010695 0.000021374 0.000000636 4 6 -0.000004619 0.000016423 -0.000011505 5 6 -0.000010085 0.000007111 -0.000608565 6 6 -0.000000993 -0.000013778 -0.000012683 7 6 -0.000000043 -0.000022663 0.000005697 8 1 -0.000008380 0.000015211 -0.000011084 9 1 -0.000000261 -0.000011503 -0.000001471 10 7 -0.000014504 -0.000005628 0.000585951 11 8 0.000022408 -0.000004720 0.000027458 12 8 -0.000015656 0.000013326 0.000023156 13 1 -0.000004951 0.000006665 0.000000551 14 1 0.000000228 -0.000003401 -0.000000182 15 6 0.000014473 0.000004772 0.000023871 16 6 -0.000022962 0.000004192 -0.000000958 17 6 0.000048821 -0.000008054 -0.000001491 18 6 0.000007737 -0.000002012 0.000002216 19 6 -0.000036658 0.000007854 0.000002097 20 6 0.000000817 0.000002840 -0.000000888 21 6 -0.000032801 0.000005143 -0.000002824 22 1 0.000012266 -0.000003215 0.000002613 23 1 0.000004670 -0.000001869 0.000000788 24 8 0.000066198 -0.000014833 -0.000004734 25 6 -0.000024702 0.000005105 -0.000001810 26 1 -0.000006680 0.000003795 -0.000001754 27 1 0.000008272 -0.000000668 0.000004398 28 1 0.000008209 -0.000004065 -0.000000760 29 1 0.000004135 -0.000000547 -0.000000523 30 1 -0.000001307 0.000000777 0.000000904 31 1 0.000020193 -0.000007764 -0.000006097 32 1 -0.000007146 0.000002850 0.000007746 33 1 -0.000002653 -0.000000973 -0.000006231 34 8 0.000005299 -0.000028326 -0.000000665 35 1 -0.000002066 -0.000000880 -0.000005596 36 8 0.000006797 0.000004992 -0.000000147 37 1 -0.000009895 0.000008946 0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608565 RMS 0.000081317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636610 RMS 0.000046521 Search for a saddle point. Step number 59 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 32 33 36 38 39 41 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03811 0.00098 0.00132 0.00246 0.00323 Eigenvalues --- 0.00510 0.00620 0.01100 0.01296 0.01429 Eigenvalues --- 0.01556 0.01591 0.01723 0.01815 0.01917 Eigenvalues --- 0.02094 0.02189 0.02241 0.02314 0.02402 Eigenvalues --- 0.02564 0.02608 0.02659 0.02717 0.02854 Eigenvalues --- 0.02953 0.03139 0.03165 0.03648 0.03706 Eigenvalues --- 0.04028 0.04506 0.04859 0.06111 0.07355 Eigenvalues --- 0.07795 0.08362 0.08792 0.08866 0.09020 Eigenvalues --- 0.10174 0.10774 0.10834 0.11079 0.11559 Eigenvalues --- 0.11811 0.11843 0.12116 0.12353 0.12712 Eigenvalues --- 0.13648 0.14738 0.15923 0.17694 0.18216 Eigenvalues --- 0.18577 0.18793 0.19036 0.19176 0.19560 Eigenvalues --- 0.19657 0.20179 0.22176 0.23596 0.23980 Eigenvalues --- 0.25045 0.27123 0.27446 0.29441 0.29719 Eigenvalues --- 0.31378 0.32509 0.32668 0.33078 0.33184 Eigenvalues --- 0.33214 0.33488 0.34002 0.34522 0.34699 Eigenvalues --- 0.34713 0.34918 0.34963 0.35306 0.35315 Eigenvalues --- 0.35634 0.38192 0.38730 0.38997 0.39266 Eigenvalues --- 0.41287 0.42446 0.43331 0.43416 0.44038 Eigenvalues --- 0.44961 0.48005 0.48731 0.49476 0.49520 Eigenvalues --- 0.50478 0.61728 0.91653 1.04368 1.91463 Eigenvectors required to have negative eigenvalues: R20 R21 D12 D16 D8 1 -0.58633 0.50622 -0.21134 -0.20487 -0.20253 D50 D47 D49 D48 D7 1 0.18578 -0.18503 0.16386 -0.16311 0.15311 RFO step: Lambda0=9.565150755D-12 Lambda=-5.45641561D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00154507 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85032 -0.00000 0.00000 0.00000 0.00000 2.85033 R2 2.85378 0.00000 0.00000 0.00004 0.00004 2.85383 R3 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R4 2.05755 0.00000 0.00000 -0.00002 -0.00002 2.05753 R5 2.64377 -0.00000 0.00000 -0.00001 -0.00001 2.64376 R6 2.64947 -0.00000 0.00000 -0.00001 -0.00001 2.64946 R7 2.62057 0.00000 0.00000 0.00002 0.00002 2.62059 R8 2.04698 0.00000 0.00000 -0.00000 -0.00000 2.04698 R9 2.62777 0.00001 0.00000 -0.00002 -0.00002 2.62775 R10 2.04116 0.00000 0.00000 0.00000 0.00000 2.04117 R11 2.63266 0.00002 0.00000 -0.00002 -0.00002 2.63264 R12 2.75492 0.00064 0.00000 0.00027 0.00027 2.75518 R13 2.61661 0.00000 0.00000 0.00001 0.00001 2.61662 R14 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R15 2.04799 0.00001 0.00000 0.00001 0.00001 2.04799 R16 2.32667 0.00003 0.00000 -0.00008 -0.00008 2.32659 R17 2.32656 0.00002 0.00000 -0.00005 -0.00005 2.32651 R18 2.78011 0.00000 0.00000 0.00004 0.00004 2.78015 R19 2.02085 -0.00000 0.00000 0.00003 0.00003 2.02088 R20 3.90498 -0.00001 0.00000 -0.00044 -0.00044 3.90454 R21 3.93168 -0.00000 0.00000 -0.00019 -0.00019 3.93149 R22 2.63428 0.00000 0.00000 -0.00002 -0.00002 2.63426 R23 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R24 2.63568 -0.00000 0.00000 0.00002 0.00002 2.63570 R25 2.04602 0.00000 0.00000 -0.00000 -0.00000 2.04602 R26 2.63405 0.00000 0.00000 -0.00001 -0.00001 2.63404 R27 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R28 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R29 2.58280 0.00001 0.00000 0.00003 0.00003 2.58283 R30 2.61371 0.00000 0.00000 0.00000 0.00000 2.61371 R31 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R32 2.04860 0.00000 0.00000 0.00001 0.00001 2.04862 R33 2.69639 -0.00000 0.00000 -0.00001 -0.00001 2.69638 R34 2.05495 0.00000 0.00000 0.00000 0.00000 2.05496 R35 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R36 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R37 4.20142 -0.00001 0.00000 0.00023 0.00023 4.20165 R38 1.82347 0.00000 0.00000 0.00002 0.00002 1.82350 R39 1.82624 -0.00000 0.00000 -0.00000 -0.00000 1.82623 A1 1.99249 -0.00000 0.00000 -0.00005 -0.00005 1.99244 A2 1.89294 -0.00000 0.00000 0.00001 0.00001 1.89295 A3 1.90534 0.00000 0.00000 -0.00001 -0.00001 1.90533 A4 1.88388 0.00001 0.00000 0.00005 0.00005 1.88393 A5 1.90151 -0.00000 0.00000 -0.00004 -0.00004 1.90148 A6 1.88484 0.00000 0.00000 0.00004 0.00004 1.88488 A7 2.10468 0.00001 0.00000 0.00009 0.00009 2.10477 A8 2.10760 -0.00001 0.00000 -0.00010 -0.00010 2.10750 A9 2.07073 0.00000 0.00000 0.00001 0.00001 2.07074 A10 2.11598 -0.00000 0.00000 -0.00002 -0.00002 2.11596 A11 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A12 2.07948 0.00000 0.00000 0.00001 0.00001 2.07949 A13 2.07162 0.00000 0.00000 -0.00001 -0.00001 2.07160 A14 2.11501 -0.00000 0.00000 0.00001 0.00001 2.11502 A15 2.09655 -0.00000 0.00000 0.00001 0.00001 2.09656 A16 2.12107 -0.00001 0.00000 0.00004 0.00004 2.12111 A17 2.07996 0.00001 0.00000 -0.00002 -0.00002 2.07994 A18 2.08216 0.00000 0.00000 -0.00003 -0.00003 2.08213 A19 2.07603 0.00000 0.00000 -0.00004 -0.00004 2.07599 A20 2.09289 -0.00000 0.00000 0.00002 0.00002 2.09291 A21 2.11426 -0.00000 0.00000 0.00002 0.00002 2.11428 A22 2.11094 0.00000 0.00000 0.00001 0.00001 2.11096 A23 2.06385 -0.00001 0.00000 -0.00007 -0.00007 2.06378 A24 2.10839 0.00001 0.00000 0.00006 0.00006 2.10845 A25 2.06746 0.00001 0.00000 -0.00003 -0.00003 2.06742 A26 2.06674 0.00002 0.00000 -0.00001 -0.00001 2.06673 A27 2.14899 -0.00002 0.00000 0.00004 0.00004 2.14903 A28 2.12859 -0.00000 0.00000 0.00001 0.00001 2.12860 A29 2.09453 0.00001 0.00000 0.00001 0.00001 2.09454 A30 1.60699 0.00001 0.00000 -0.00014 -0.00014 1.60685 A31 1.64149 -0.00000 0.00000 -0.00008 -0.00008 1.64141 A32 2.05998 -0.00000 0.00000 -0.00003 -0.00003 2.05995 A33 1.65300 -0.00001 0.00000 -0.00008 -0.00008 1.65292 A34 1.60263 0.00001 0.00000 -0.00008 -0.00008 1.60255 A35 1.46208 -0.00000 0.00000 0.00019 0.00019 1.46227 A36 2.14145 0.00000 0.00000 0.00001 0.00001 2.14146 A37 2.09039 -0.00000 0.00000 0.00001 0.00001 2.09040 A38 2.05134 0.00000 0.00000 -0.00002 -0.00002 2.05132 A39 2.12492 -0.00000 0.00000 0.00001 0.00001 2.12493 A40 2.09647 -0.00000 0.00000 0.00000 0.00000 2.09648 A41 2.06178 0.00000 0.00000 -0.00001 -0.00001 2.06177 A42 2.08964 0.00000 0.00000 0.00001 0.00001 2.08965 A43 2.08020 -0.00000 0.00000 -0.00001 -0.00001 2.08019 A44 2.11334 -0.00000 0.00000 0.00000 0.00000 2.11334 A45 2.08261 -0.00000 0.00000 -0.00002 -0.00002 2.08259 A46 2.17568 -0.00000 0.00000 0.00002 0.00002 2.17570 A47 2.02490 0.00001 0.00000 -0.00000 -0.00000 2.02490 A48 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A49 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A50 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A51 2.12059 -0.00000 0.00000 0.00001 0.00001 2.12061 A52 2.08218 -0.00000 0.00000 0.00001 0.00001 2.08219 A53 2.08041 0.00000 0.00000 -0.00002 -0.00002 2.08039 A54 2.06314 -0.00000 0.00000 0.00002 0.00002 2.06317 A55 1.84799 0.00000 0.00000 0.00000 0.00000 1.84799 A56 1.94091 -0.00000 0.00000 0.00000 0.00000 1.94091 A57 1.94072 -0.00000 0.00000 0.00000 0.00000 1.94073 A58 1.91039 -0.00000 0.00000 -0.00001 -0.00001 1.91038 A59 1.91049 0.00000 0.00000 0.00000 0.00000 1.91049 A60 1.91215 0.00000 0.00000 -0.00000 -0.00000 1.91215 A61 1.77721 0.00001 0.00000 0.00026 0.00026 1.77747 A62 1.78846 -0.00001 0.00000 -0.00016 -0.00016 1.78829 A63 1.54054 -0.00001 0.00000 -0.00089 -0.00089 1.53965 A64 3.24848 0.00001 0.00000 -0.00022 -0.00022 3.24826 A65 2.93999 -0.00000 0.00000 0.00033 0.00033 2.94032 D1 2.20569 -0.00000 0.00000 -0.00139 -0.00139 2.20430 D2 -0.95649 -0.00000 0.00000 -0.00139 -0.00139 -0.95788 D3 -1.97661 0.00000 0.00000 -0.00135 -0.00135 -1.97797 D4 1.14439 0.00000 0.00000 -0.00135 -0.00135 1.14304 D5 0.07307 0.00000 0.00000 -0.00130 -0.00130 0.07177 D6 -3.08910 0.00000 0.00000 -0.00130 -0.00130 -3.09040 D7 -3.03911 0.00000 0.00000 0.00075 0.00075 -3.03835 D8 0.08742 0.00000 0.00000 0.00080 0.00080 0.08822 D9 1.55356 0.00000 0.00000 0.00094 0.00094 1.55450 D10 -1.38643 0.00001 0.00000 0.00061 0.00061 -1.38582 D11 1.13814 0.00000 0.00000 0.00074 0.00074 1.13888 D12 -2.01851 0.00000 0.00000 0.00078 0.00078 -2.01773 D13 -0.55237 0.00000 0.00000 0.00092 0.00092 -0.55146 D14 2.79082 0.00001 0.00000 0.00059 0.00059 2.79141 D15 -0.90439 -0.00000 0.00000 0.00068 0.00068 -0.90371 D16 2.22213 0.00000 0.00000 0.00073 0.00073 2.22286 D17 -2.59491 0.00000 0.00000 0.00086 0.00086 -2.59405 D18 0.74828 0.00000 0.00000 0.00054 0.00054 0.74882 D19 3.12304 -0.00000 0.00000 0.00004 0.00004 3.12308 D20 -0.02121 -0.00001 0.00000 0.00004 0.00004 -0.02117 D21 0.00160 0.00000 0.00000 0.00004 0.00004 0.00164 D22 3.14054 -0.00000 0.00000 0.00003 0.00003 3.14057 D23 -3.12566 -0.00000 0.00000 0.00004 0.00004 -3.12562 D24 0.01359 -0.00001 0.00000 -0.00002 -0.00002 0.01356 D25 -0.00426 -0.00000 0.00000 0.00004 0.00004 -0.00421 D26 3.13499 -0.00001 0.00000 -0.00002 -0.00002 3.13497 D27 0.00166 0.00000 0.00000 -0.00006 -0.00006 0.00160 D28 3.13924 0.00000 0.00000 0.00004 0.00004 3.13929 D29 -3.13729 0.00000 0.00000 -0.00006 -0.00006 -3.13735 D30 0.00030 0.00000 0.00000 0.00005 0.00005 0.00034 D31 -0.00241 0.00000 0.00000 0.00001 0.00001 -0.00241 D32 3.13948 0.00000 0.00000 0.00002 0.00002 3.13949 D33 -3.14004 0.00000 0.00000 -0.00010 -0.00010 -3.14014 D34 0.00185 0.00000 0.00000 -0.00009 -0.00009 0.00176 D35 -0.00016 -0.00000 0.00000 0.00007 0.00007 -0.00009 D36 -3.13771 -0.00000 0.00000 -0.00005 -0.00005 -3.13776 D37 3.14113 -0.00000 0.00000 0.00006 0.00006 3.14120 D38 0.00358 -0.00000 0.00000 -0.00006 -0.00006 0.00352 D39 0.00540 -0.00002 0.00000 -0.00245 -0.00245 0.00296 D40 -3.13613 -0.00002 0.00000 -0.00244 -0.00244 -3.13858 D41 -3.13590 -0.00002 0.00000 -0.00244 -0.00244 -3.13834 D42 0.00575 -0.00002 0.00000 -0.00243 -0.00243 0.00332 D43 0.00355 0.00000 0.00000 -0.00010 -0.00010 0.00345 D44 -3.13564 0.00001 0.00000 -0.00003 -0.00003 -3.13567 D45 3.14105 0.00000 0.00000 0.00002 0.00002 3.14107 D46 0.00186 0.00001 0.00000 0.00009 0.00009 0.00195 D47 -0.02138 0.00002 0.00000 0.00144 0.00144 -0.01994 D48 3.12186 0.00002 0.00000 0.00129 0.00129 3.12315 D49 3.13500 0.00002 0.00000 0.00139 0.00139 3.13639 D50 -0.00495 0.00002 0.00000 0.00125 0.00125 -0.00370 D51 1.64376 0.00003 0.00000 0.00122 0.00122 1.64498 D52 -1.49619 0.00003 0.00000 0.00108 0.00108 -1.49511 D53 -1.69552 0.00002 0.00000 0.00158 0.00158 -1.69394 D54 1.44772 0.00002 0.00000 0.00144 0.00144 1.44915 D55 2.86244 -0.00001 0.00000 0.00694 0.00694 2.86938 D56 0.72780 -0.00000 0.00000 0.00695 0.00695 0.73475 D57 -1.32697 -0.00000 0.00000 0.00696 0.00696 -1.32001 D58 1.01080 0.00000 0.00000 0.00184 0.00184 1.01263 D59 -3.13926 -0.00000 0.00000 0.00184 0.00184 -3.13742 D60 -3.13430 0.00000 0.00000 -0.00004 -0.00004 -3.13434 D61 0.00224 -0.00000 0.00000 -0.00006 -0.00006 0.00218 D62 0.00569 0.00000 0.00000 0.00010 0.00010 0.00579 D63 -3.14097 0.00000 0.00000 0.00008 0.00008 -3.14089 D64 3.13284 -0.00000 0.00000 0.00004 0.00004 3.13288 D65 -0.00971 -0.00000 0.00000 0.00006 0.00006 -0.00965 D66 -0.00719 -0.00000 0.00000 -0.00009 -0.00009 -0.00729 D67 3.13344 -0.00001 0.00000 -0.00008 -0.00008 3.13336 D68 -0.00114 0.00000 0.00000 -0.00004 -0.00004 -0.00118 D69 3.13977 0.00000 0.00000 0.00002 0.00002 3.13978 D70 -3.13777 0.00000 0.00000 -0.00002 -0.00002 -3.13779 D71 0.00313 0.00000 0.00000 0.00004 0.00004 0.00317 D72 -0.00212 -0.00000 0.00000 -0.00003 -0.00003 -0.00215 D73 3.14015 0.00000 0.00000 0.00001 0.00001 3.14016 D74 3.14018 -0.00000 0.00000 -0.00009 -0.00009 3.14009 D75 -0.00075 -0.00000 0.00000 -0.00005 -0.00005 -0.00080 D76 0.00064 0.00000 0.00000 0.00004 0.00004 0.00067 D77 -3.13791 0.00000 0.00000 0.00003 0.00003 -3.13788 D78 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D79 0.00307 -0.00000 0.00000 -0.00001 -0.00001 0.00306 D80 0.00617 -0.00002 0.00000 -0.00018 -0.00018 0.00599 D81 -3.13478 -0.00002 0.00000 -0.00014 -0.00014 -3.13491 D82 0.00415 0.00000 0.00000 0.00003 0.00003 0.00417 D83 -3.13649 0.00000 0.00000 0.00001 0.00001 -3.13648 D84 -3.14055 0.00000 0.00000 0.00003 0.00003 -3.14052 D85 0.00200 0.00000 0.00000 0.00002 0.00002 0.00202 D86 3.13695 0.00002 0.00000 0.00017 0.00017 3.13713 D87 -1.07265 0.00002 0.00000 0.00016 0.00016 -1.07248 D88 1.06335 0.00001 0.00000 0.00017 0.00017 1.06352 D89 -2.10372 0.00001 0.00000 -0.00154 -0.00154 -2.10526 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000047 0.000300 YES Maximum Displacement 0.010012 0.001800 NO RMS Displacement 0.001545 0.001200 NO Predicted change in Energy=-2.728140D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041463 0.025623 -0.027597 2 6 0 0.070118 0.001950 1.480272 3 6 0 1.196859 0.449911 2.178150 4 6 0 1.229280 0.454396 3.564520 5 6 0 0.113976 0.000356 4.259904 6 6 0 -1.024382 -0.451478 3.595972 7 6 0 -1.039285 -0.445666 2.211409 8 1 0 -1.910954 -0.785373 1.664317 9 1 0 -1.877671 -0.795276 4.162419 10 7 0 0.137788 -0.001956 5.717689 11 8 0 1.150345 0.403904 6.288482 12 8 0 -0.855939 -0.409876 6.319191 13 1 0 2.100467 0.798469 4.102431 14 1 0 2.063157 0.798305 1.629055 15 6 0 -0.301216 -1.302182 -0.660171 16 6 0 -0.252564 -1.506753 -2.116259 17 6 0 0.087843 -0.491164 -3.008399 18 6 0 0.119482 -0.704819 -4.386325 19 6 0 -0.194067 -1.962856 -4.898100 20 6 0 -0.534336 -2.995780 -4.017250 21 6 0 -0.558869 -2.766362 -2.653516 22 1 0 -0.819954 -3.578985 -1.985152 23 1 0 -0.773569 -3.972153 -4.421578 24 8 0 -0.196681 -2.282836 -6.226890 25 6 0 0.151467 -1.266626 -7.166066 26 1 0 0.089398 -1.733408 -8.146260 27 1 0 -0.547096 -0.427347 -7.117586 28 1 0 1.169403 -0.905568 -6.998429 29 1 0 0.387546 0.112851 -5.040500 30 1 0 0.332475 0.496842 -2.639268 31 1 0 -0.576446 -2.132511 -0.045008 32 1 0 -0.707647 0.754808 -0.348228 33 1 0 1.011001 0.354158 -0.398460 34 8 0 -2.324605 -0.886227 -0.614962 35 1 0 -2.676398 -1.547793 -1.222997 36 8 0 1.614355 -2.077698 -0.420471 37 1 0 1.746025 -2.016584 0.534964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508328 0.000000 3 C 2.525922 1.399017 0.000000 4 C 3.807632 2.427437 1.386756 0.000000 5 C 4.288189 2.779979 2.389233 1.390545 0.000000 6 C 3.807086 2.424812 2.785073 2.429113 1.393133 7 C 2.530470 1.402032 2.409046 2.790593 2.392756 8 H 2.707807 2.139718 3.383556 3.874128 3.384491 9 H 4.681152 3.409305 3.865300 3.401809 2.146902 10 N 5.746160 4.237959 3.722116 2.456776 1.457981 11 O 6.423829 4.944425 4.110853 2.725574 2.313448 12 O 6.424696 4.943918 4.701216 3.561365 2.312939 13 H 4.679094 3.410642 2.154265 1.080139 2.146608 14 H 2.725579 2.151400 1.083216 2.135333 3.370074 15 C 1.510180 2.533800 3.656518 4.824520 5.106479 16 C 2.607132 3.913483 4.936731 6.189767 6.562103 17 C 3.025624 4.515711 5.386635 6.737969 7.284951 18 C 4.420197 5.909224 6.751776 8.111188 8.674940 19 C 5.266053 6.679362 7.604567 8.915433 9.371133 20 C 5.037633 6.290827 7.297452 8.514534 8.826575 21 C 3.879565 5.014716 6.063991 7.227360 7.476819 22 H 4.191331 5.062063 6.134543 7.160054 7.258418 23 H 5.996128 7.164994 8.184965 9.347914 9.588363 24 O 6.619435 8.043120 8.947322 10.266329 10.736961 25 C 7.255325 8.739283 9.557914 10.921038 11.496062 26 H 8.307176 9.781715 10.610693 11.967797 12.526749 27 H 7.128782 8.630667 9.498509 10.864639 11.404703 28 H 7.122630 8.597697 9.276190 10.650304 11.343928 29 H 5.025592 6.529435 7.271692 8.652833 9.305107 30 H 2.669749 4.157446 4.894577 6.268416 6.920464 31 H 2.244918 2.701934 3.841347 4.793894 4.853666 32 H 1.093472 2.124883 3.178473 4.376246 4.741218 33 H 1.088797 2.130480 2.585079 3.970252 4.757120 34 O 2.602834 3.303568 4.689077 5.647604 5.522411 35 H 3.360265 4.153639 5.528177 6.494874 6.343907 36 O 2.655616 3.212853 3.649102 4.737081 5.336231 37 H 2.718936 2.788682 3.014173 3.943472 4.539472 6 7 8 9 10 6 C 0.000000 7 C 1.384656 0.000000 8 H 2.151461 1.083751 0.000000 9 H 1.080352 2.152106 2.498343 0.000000 10 N 2.460567 3.725101 4.608786 2.666514 0.000000 11 O 3.565211 4.705186 5.671757 3.889352 1.231178 12 O 2.728741 4.112028 4.787683 2.417465 1.231137 13 H 3.403461 3.870643 4.954235 4.285930 2.664928 14 H 3.868283 3.392896 4.278181 4.948490 4.589596 15 C 4.400161 3.086152 2.874298 5.098974 6.523834 16 C 5.859940 4.524770 4.190872 6.524490 7.986710 17 C 6.697488 5.340307 5.090779 7.441530 8.739933 18 C 8.067817 6.703730 6.382745 8.779398 10.128447 19 C 8.667349 7.318563 6.884728 9.289282 10.800473 20 C 8.042063 6.749389 6.249895 8.576348 10.207045 21 C 6.680680 5.411462 4.939244 7.216743 8.843322 22 H 6.400940 5.241843 4.723682 6.830843 8.546704 23 H 8.760089 7.516863 6.963284 9.219359 10.926928 24 O 10.026344 8.676984 8.212934 10.629031 12.165001 25 C 10.856728 9.488356 9.080796 11.518426 12.945683 26 H 11.864394 10.498262 10.057216 12.500121 13.971733 27 H 10.724212 9.341988 8.894387 11.364168 12.860572 28 H 10.828676 9.482137 9.194902 11.569847 12.789855 29 H 8.769301 7.412015 7.144542 9.521009 10.761699 30 H 6.451247 5.128265 5.019750 7.267548 8.374092 31 H 4.035251 2.855010 2.552936 4.602589 6.185311 32 H 4.136685 2.846552 2.805431 4.910973 6.171126 33 H 4.554923 3.413913 3.753851 5.519714 6.188424 34 O 4.428493 3.136002 2.318705 4.799103 6.851845 35 H 5.210904 3.961056 3.082819 5.496085 7.647376 36 O 5.073395 4.078250 4.294676 5.902688 6.645748 37 H 4.415255 3.610568 4.020548 5.270786 5.788418 11 12 13 14 15 11 O 0.000000 12 O 2.165261 0.000000 13 H 2.416037 3.887732 0.000000 14 H 4.764351 5.654927 2.473658 0.000000 15 C 7.300791 7.058004 5.732643 3.904210 0.000000 16 C 8.732608 8.527839 7.037252 4.970234 1.471193 17 C 9.400110 9.375568 7.501848 5.202939 2.514616 18 C 10.781626 10.753907 8.845516 6.497849 3.797111 19 C 11.512976 11.343608 9.690168 7.437931 4.290456 20 C 10.981991 10.659848 9.341720 7.281676 3.767307 21 C 9.640090 9.281743 8.088443 6.158107 2.486691 22 H 9.391406 8.888569 8.046715 6.366748 2.684864 23 H 11.728457 11.316392 10.182222 8.210630 4.636814 24 O 12.871193 12.702234 11.021171 8.735912 5.653403 25 C 13.594606 13.549947 11.620768 9.234319 6.521722 26 H 14.630635 14.556602 12.668276 10.288929 7.508666 27 H 13.538647 13.440338 11.593145 9.209743 6.521043 28 H 13.351296 13.479864 11.269416 8.839427 6.518707 29 H 11.358363 11.439496 9.327237 6.910895 4.654459 30 H 8.965616 9.082316 6.976194 4.615703 2.748613 31 H 7.037635 6.599138 5.740884 4.284819 1.069403 32 H 6.900811 6.770004 5.262678 3.404246 2.119835 33 H 6.688579 7.013990 4.652136 2.327040 2.129288 34 O 7.835640 7.103968 6.683805 5.208235 2.066196 35 H 8.653057 7.841781 7.528848 6.008473 2.453280 36 O 7.168243 7.369331 5.381941 3.559968 2.080455 37 H 6.270292 6.542859 4.558176 3.036644 2.475867 16 17 18 19 20 16 C 0.000000 17 C 1.393991 0.000000 18 C 2.436127 1.394750 0.000000 19 C 2.819590 2.411704 1.393874 0.000000 20 C 2.431124 2.770918 2.410850 1.399504 0.000000 21 C 1.403240 2.391799 2.777183 2.411816 1.383114 22 H 2.152503 3.377243 3.861218 3.389524 2.133338 23 H 3.415280 3.854398 3.387367 2.144800 1.083520 24 O 4.183624 3.694553 2.444949 1.366776 2.346233 25 C 5.071632 4.229844 2.836126 2.397457 3.657232 26 H 6.043940 5.285904 3.898206 3.268569 4.362493 27 H 5.124953 4.158442 2.825085 2.721863 4.026052 28 H 5.120449 4.154737 2.822361 2.718142 4.019844 29 H 3.403533 2.141048 1.080919 2.160350 3.400073 30 H 2.151790 1.082709 2.131094 3.380781 3.853389 31 H 2.187820 3.452099 4.622732 4.871088 4.065183 32 H 2.906492 3.043314 4.372743 5.324546 5.249635 33 H 2.830268 2.894576 4.221292 5.202643 5.167765 34 O 2.632927 3.421188 4.497739 4.903427 4.385299 35 H 2.583520 3.456176 4.305136 4.454281 3.806961 36 O 2.585935 3.397749 4.455046 4.830397 4.289122 37 H 3.359058 4.199035 5.346537 5.769318 5.184740 21 22 23 24 25 21 C 0.000000 22 H 1.084082 0.000000 23 H 2.150830 2.468381 0.000000 24 O 3.624083 4.478930 2.538846 0.000000 25 C 4.808003 5.756087 3.963304 1.426864 0.000000 26 H 5.626498 6.495562 4.430569 2.016852 1.087436 27 H 5.039747 6.029027 4.459305 2.087815 1.093037 28 H 5.032668 6.019772 4.451881 2.087660 1.093004 29 H 3.857883 4.941949 4.291679 2.736450 2.544941 30 H 3.382779 4.285828 4.936788 4.569206 4.861531 31 H 2.684472 2.432230 4.751579 6.195360 7.210346 32 H 4.211309 4.633993 6.240247 6.636794 7.162904 33 H 4.157813 4.619480 6.171477 6.510209 7.011863 34 O 3.287618 3.375254 5.139939 6.162168 7.013744 35 H 2.831117 2.855347 4.441756 5.632782 6.587560 36 O 3.191183 3.260053 5.029910 6.085756 6.949887 37 H 4.005135 3.921266 5.894058 7.040431 7.900058 26 27 28 29 30 26 H 0.000000 27 H 1.780194 0.000000 28 H 1.780237 1.785851 0.000000 29 H 3.625371 2.340867 2.341360 0.000000 30 H 5.946433 4.656512 4.655050 2.432364 0.000000 31 H 8.138360 7.275288 7.273476 5.561103 3.803921 32 H 8.224099 6.873680 7.106711 4.860964 2.529281 33 H 8.076861 6.941547 6.720982 4.689931 2.345629 34 O 7.953966 6.756792 7.277165 5.285765 3.615352 35 H 7.457590 6.366750 6.968376 5.169025 3.903801 36 O 7.882375 7.228200 6.696372 5.258158 3.632427 37 H 8.842412 8.145281 7.636679 6.120928 4.288494 31 32 33 34 35 31 H 0.000000 32 H 2.906160 0.000000 33 H 2.971269 1.765445 0.000000 34 O 2.221290 2.319202 3.565346 0.000000 35 H 2.477771 3.153279 4.230152 0.964953 0.000000 36 O 2.223417 3.663332 2.505682 4.119810 4.397204 37 H 2.396597 3.805410 2.651784 4.378363 4.782051 36 37 36 O 0.000000 37 H 0.966400 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.220852 -0.475410 -0.746798 2 6 0 1.701232 -0.336215 -0.493513 3 6 0 2.499822 -1.468265 -0.298668 4 6 0 3.865712 -1.356894 -0.086459 5 6 0 4.437320 -0.089403 -0.067852 6 6 0 3.671109 1.058229 -0.259373 7 6 0 2.309322 0.926914 -0.472830 8 1 0 1.685637 1.799045 -0.630694 9 1 0 4.142935 2.029971 -0.243295 10 7 0 5.872031 0.039935 0.157051 11 8 0 6.534814 -0.984582 0.321009 12 8 0 6.362947 1.168834 0.173990 13 1 0 4.481117 -2.231387 0.065980 14 1 0 2.046260 -2.451878 -0.310629 15 6 0 -0.645194 0.331519 0.191002 16 6 0 -2.112496 0.224990 0.181674 17 6 0 -2.801706 -0.604013 -0.702042 18 6 0 -4.194195 -0.683352 -0.699324 19 6 0 -4.928252 0.080168 0.206811 20 6 0 -4.253196 0.915247 1.104339 21 6 0 -2.871690 0.980042 1.088648 22 1 0 -2.364639 1.628539 1.794045 23 1 0 -4.829804 1.503386 1.808351 24 8 0 -6.292101 0.081828 0.296200 25 6 0 -7.027257 -0.759237 -0.591550 26 1 0 -8.075664 -0.605959 -0.346875 27 1 0 -6.852462 -0.482119 -1.634326 28 1 0 -6.768891 -1.810996 -0.444215 29 1 0 -4.686191 -1.338811 -1.404094 30 1 0 -2.257526 -1.205563 -1.419164 31 1 0 -0.194022 0.994790 0.898207 32 1 0 0.011603 -0.144010 -1.767617 33 1 0 -0.057793 -1.525154 -0.670155 34 8 0 -0.587002 1.979788 -1.053581 35 1 0 -1.311989 2.514618 -0.707914 36 8 0 -0.489454 -1.037852 1.749483 37 1 0 0.465286 -1.084078 1.891836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1781772 0.0974697 0.0952162 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.5606756628 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.51D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000353 -0.000003 0.000011 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23570427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1792. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2004 1029. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-14 for 2744 2738. Error on total polarization charges = 0.02542 SCF Done: E(RB3LYP) = -1012.37351218 A.U. after 12 cycles NFock= 12 Conv=0.93D-09 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023557 0.000005642 -0.000005356 2 6 0.000008447 -0.000009693 -0.000002062 3 6 -0.000009778 0.000020922 0.000001357 4 6 -0.000001270 0.000010733 -0.000012244 5 6 -0.000013092 0.000005867 -0.000549225 6 6 -0.000001789 -0.000013169 -0.000015005 7 6 -0.000003627 -0.000015088 0.000009507 8 1 -0.000004447 0.000006106 -0.000007983 9 1 -0.000000391 -0.000009330 -0.000001317 10 7 -0.000026815 -0.000008105 0.000501566 11 8 0.000052848 0.000012793 0.000046091 12 8 -0.000031382 0.000001043 0.000030269 13 1 -0.000004623 0.000004878 0.000000291 14 1 -0.000001299 -0.000000934 0.000000023 15 6 -0.000005760 0.000006152 0.000013285 16 6 -0.000014652 -0.000001230 -0.000001083 17 6 0.000035798 -0.000006168 -0.000000091 18 6 0.000008630 -0.000003226 -0.000000566 19 6 -0.000034341 0.000008811 0.000000600 20 6 0.000000070 0.000002099 -0.000000164 21 6 -0.000024481 0.000006702 -0.000002797 22 1 0.000012073 -0.000003691 0.000001908 23 1 0.000005066 -0.000001972 0.000000760 24 8 0.000063074 -0.000017589 -0.000002485 25 6 -0.000023356 0.000006191 0.000001405 26 1 -0.000005461 0.000003305 -0.000001237 27 1 0.000007728 0.000000569 0.000005287 28 1 0.000007689 -0.000003622 -0.000001037 29 1 0.000003018 -0.000000315 -0.000002313 30 1 -0.000000793 0.000000315 0.000000588 31 1 0.000025312 -0.000000047 -0.000002222 32 1 -0.000001089 0.000002215 -0.000000932 33 1 -0.000003737 0.000000316 -0.000002993 34 8 0.000001761 -0.000025757 0.000013757 35 1 0.000002719 0.000008122 -0.000016469 36 8 0.000006994 -0.000000615 0.000000904 37 1 -0.000005488 0.000007769 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549225 RMS 0.000071965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577998 RMS 0.000042486 Search for a saddle point. Step number 60 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 32 33 36 38 39 41 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03827 0.00118 0.00156 0.00227 0.00319 Eigenvalues --- 0.00513 0.00623 0.00971 0.01295 0.01429 Eigenvalues --- 0.01539 0.01592 0.01722 0.01815 0.01914 Eigenvalues --- 0.02093 0.02184 0.02235 0.02316 0.02400 Eigenvalues --- 0.02561 0.02608 0.02659 0.02717 0.02854 Eigenvalues --- 0.02935 0.03139 0.03166 0.03643 0.03697 Eigenvalues --- 0.04027 0.04506 0.04853 0.06112 0.07354 Eigenvalues --- 0.07788 0.08359 0.08792 0.08862 0.09020 Eigenvalues --- 0.10175 0.10774 0.10834 0.11079 0.11559 Eigenvalues --- 0.11811 0.11843 0.12118 0.12354 0.12712 Eigenvalues --- 0.13648 0.14738 0.15926 0.17694 0.18216 Eigenvalues --- 0.18577 0.18793 0.19036 0.19176 0.19559 Eigenvalues --- 0.19657 0.20179 0.22174 0.23596 0.23980 Eigenvalues --- 0.25038 0.27123 0.27446 0.29440 0.29720 Eigenvalues --- 0.31378 0.32508 0.32667 0.33073 0.33183 Eigenvalues --- 0.33214 0.33486 0.34002 0.34522 0.34699 Eigenvalues --- 0.34713 0.34917 0.34963 0.35307 0.35315 Eigenvalues --- 0.35634 0.38185 0.38730 0.38992 0.39266 Eigenvalues --- 0.41287 0.42434 0.43344 0.43416 0.44038 Eigenvalues --- 0.44942 0.48005 0.48715 0.49476 0.49520 Eigenvalues --- 0.50524 0.61721 0.91656 1.04364 1.90456 Eigenvectors required to have negative eigenvalues: R20 R21 D12 D16 D8 1 -0.58691 0.50534 -0.21233 -0.20546 -0.20259 D47 D50 D48 D49 D7 1 -0.18626 0.18377 -0.16477 0.16228 0.15271 RFO step: Lambda0=7.164861690D-10 Lambda=-3.85404545D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111576 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85033 0.00000 0.00000 0.00001 0.00001 2.85034 R2 2.85383 -0.00000 0.00000 -0.00003 -0.00003 2.85379 R3 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R4 2.05753 -0.00000 0.00000 -0.00001 -0.00001 2.05752 R5 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64376 R6 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R7 2.62059 0.00000 0.00000 0.00000 0.00000 2.62059 R8 2.04698 0.00000 0.00000 -0.00000 -0.00000 2.04698 R9 2.62775 0.00001 0.00000 -0.00001 -0.00001 2.62774 R10 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R11 2.63264 0.00002 0.00000 -0.00002 -0.00002 2.63262 R12 2.75518 0.00058 0.00000 0.00027 0.00027 2.75545 R13 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R14 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R15 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R16 2.32659 0.00007 0.00000 0.00005 0.00005 2.32664 R17 2.32651 0.00004 0.00000 0.00001 0.00001 2.32652 R18 2.78015 0.00000 0.00000 0.00001 0.00001 2.78016 R19 2.02088 -0.00001 0.00000 -0.00001 -0.00001 2.02087 R20 3.90454 -0.00001 0.00000 -0.00009 -0.00009 3.90445 R21 3.93149 0.00000 0.00000 0.00000 0.00000 3.93149 R22 2.63426 0.00000 0.00000 -0.00001 -0.00001 2.63425 R23 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R24 2.63570 0.00000 0.00000 0.00001 0.00001 2.63571 R25 2.04602 0.00000 0.00000 -0.00000 -0.00000 2.04602 R26 2.63404 -0.00000 0.00000 -0.00001 -0.00001 2.63403 R27 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R28 2.64468 -0.00000 0.00000 0.00000 0.00000 2.64468 R29 2.58283 0.00000 0.00000 0.00000 0.00000 2.58283 R30 2.61371 0.00000 0.00000 -0.00001 -0.00001 2.61370 R31 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R32 2.04862 0.00000 0.00000 0.00001 0.00001 2.04863 R33 2.69638 -0.00000 0.00000 -0.00000 -0.00000 2.69638 R34 2.05496 0.00000 0.00000 0.00000 0.00000 2.05496 R35 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R36 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R37 4.20165 -0.00001 0.00000 0.00020 0.00020 4.20185 R38 1.82350 0.00000 0.00000 0.00000 0.00000 1.82350 R39 1.82623 -0.00000 0.00000 -0.00000 -0.00000 1.82623 A1 1.99244 -0.00000 0.00000 -0.00001 -0.00001 1.99243 A2 1.89295 0.00000 0.00000 0.00000 0.00000 1.89296 A3 1.90533 -0.00000 0.00000 -0.00001 -0.00001 1.90533 A4 1.88393 -0.00000 0.00000 -0.00002 -0.00002 1.88391 A5 1.90148 0.00000 0.00000 0.00005 0.00005 1.90153 A6 1.88488 -0.00000 0.00000 -0.00002 -0.00002 1.88486 A7 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10476 A8 2.10750 -0.00000 0.00000 0.00001 0.00001 2.10750 A9 2.07074 0.00000 0.00000 0.00000 0.00000 2.07074 A10 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A11 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A12 2.07949 -0.00000 0.00000 0.00000 0.00000 2.07949 A13 2.07160 0.00000 0.00000 -0.00002 -0.00002 2.07159 A14 2.11502 -0.00000 0.00000 0.00001 0.00001 2.11503 A15 2.09656 -0.00000 0.00000 0.00000 0.00000 2.09656 A16 2.12111 -0.00001 0.00000 0.00004 0.00004 2.12115 A17 2.07994 0.00000 0.00000 -0.00002 -0.00002 2.07993 A18 2.08213 0.00001 0.00000 -0.00002 -0.00002 2.08211 A19 2.07599 0.00000 0.00000 -0.00002 -0.00002 2.07596 A20 2.09291 -0.00000 0.00000 0.00001 0.00001 2.09292 A21 2.11428 -0.00000 0.00000 0.00001 0.00001 2.11429 A22 2.11096 0.00000 0.00000 0.00001 0.00001 2.11096 A23 2.06378 -0.00001 0.00000 -0.00000 -0.00000 2.06378 A24 2.10845 0.00001 0.00000 -0.00001 -0.00001 2.10844 A25 2.06742 0.00001 0.00000 -0.00002 -0.00002 2.06740 A26 2.06673 0.00001 0.00000 0.00000 0.00000 2.06673 A27 2.14903 -0.00002 0.00000 0.00002 0.00002 2.14905 A28 2.12860 -0.00000 0.00000 0.00006 0.00006 2.12867 A29 2.09454 0.00000 0.00000 -0.00002 -0.00002 2.09452 A30 1.60685 -0.00000 0.00000 -0.00013 -0.00013 1.60672 A31 1.64141 0.00001 0.00000 -0.00005 -0.00005 1.64137 A32 2.05995 -0.00000 0.00000 -0.00004 -0.00004 2.05991 A33 1.65292 -0.00000 0.00000 0.00003 0.00003 1.65295 A34 1.60255 0.00000 0.00000 -0.00003 -0.00003 1.60252 A35 1.46227 0.00000 0.00000 0.00007 0.00007 1.46234 A36 2.14146 0.00000 0.00000 0.00002 0.00002 2.14148 A37 2.09040 -0.00000 0.00000 -0.00002 -0.00002 2.09038 A38 2.05132 0.00000 0.00000 -0.00000 -0.00000 2.05132 A39 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A40 2.09648 0.00000 0.00000 0.00001 0.00001 2.09648 A41 2.06177 0.00000 0.00000 -0.00000 -0.00000 2.06176 A42 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A43 2.08019 0.00000 0.00000 -0.00000 -0.00000 2.08019 A44 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A45 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08259 A46 2.17570 -0.00001 0.00000 0.00001 0.00001 2.17571 A47 2.02490 0.00001 0.00000 -0.00000 -0.00000 2.02489 A48 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A49 2.07589 0.00000 0.00000 0.00000 0.00000 2.07590 A50 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A51 2.12061 0.00000 0.00000 0.00001 0.00001 2.12062 A52 2.08219 -0.00000 0.00000 0.00000 0.00000 2.08219 A53 2.08039 0.00000 0.00000 -0.00001 -0.00001 2.08038 A54 2.06317 -0.00002 0.00000 0.00000 0.00000 2.06317 A55 1.84799 0.00000 0.00000 0.00000 0.00000 1.84799 A56 1.94091 -0.00000 0.00000 -0.00000 -0.00000 1.94091 A57 1.94073 -0.00000 0.00000 0.00000 0.00000 1.94073 A58 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A59 1.91049 0.00000 0.00000 0.00000 0.00000 1.91050 A60 1.91215 0.00000 0.00000 -0.00000 -0.00000 1.91215 A61 1.77747 0.00000 0.00000 0.00005 0.00005 1.77753 A62 1.78829 -0.00001 0.00000 -0.00019 -0.00019 1.78810 A63 1.53965 -0.00001 0.00000 -0.00079 -0.00079 1.53886 A64 3.24826 0.00000 0.00000 -0.00018 -0.00018 3.24808 A65 2.94032 -0.00000 0.00000 0.00011 0.00011 2.94042 D1 2.20430 0.00001 0.00000 0.00037 0.00037 2.20467 D2 -0.95788 0.00001 0.00000 0.00030 0.00030 -0.95758 D3 -1.97797 0.00001 0.00000 0.00034 0.00034 -1.97763 D4 1.14304 0.00000 0.00000 0.00027 0.00027 1.14331 D5 0.07177 0.00001 0.00000 0.00031 0.00031 0.07208 D6 -3.09040 0.00000 0.00000 0.00024 0.00024 -3.09017 D7 -3.03835 0.00000 0.00000 0.00050 0.00050 -3.03785 D8 0.08822 0.00000 0.00000 0.00053 0.00053 0.08875 D9 1.55450 0.00000 0.00000 0.00054 0.00054 1.55504 D10 -1.38582 0.00000 0.00000 0.00044 0.00044 -1.38538 D11 1.13888 -0.00000 0.00000 0.00051 0.00051 1.13940 D12 -2.01773 0.00000 0.00000 0.00055 0.00055 -2.01718 D13 -0.55146 0.00000 0.00000 0.00056 0.00056 -0.55090 D14 2.79141 0.00000 0.00000 0.00046 0.00046 2.79187 D15 -0.90371 0.00000 0.00000 0.00052 0.00052 -0.90319 D16 2.22286 0.00000 0.00000 0.00056 0.00056 2.22342 D17 -2.59405 0.00000 0.00000 0.00057 0.00057 -2.59348 D18 0.74882 0.00000 0.00000 0.00046 0.00046 0.74928 D19 3.12308 -0.00000 0.00000 -0.00004 -0.00004 3.12304 D20 -0.02117 -0.00000 0.00000 -0.00004 -0.00004 -0.02121 D21 0.00164 -0.00000 0.00000 0.00003 0.00003 0.00168 D22 3.14057 -0.00000 0.00000 0.00003 0.00003 3.14060 D23 -3.12562 0.00000 0.00000 0.00021 0.00021 -3.12540 D24 0.01356 -0.00000 0.00000 0.00019 0.00019 0.01376 D25 -0.00421 -0.00000 0.00000 0.00014 0.00014 -0.00407 D26 3.13497 -0.00000 0.00000 0.00012 0.00012 3.13509 D27 0.00160 -0.00000 0.00000 -0.00019 -0.00019 0.00140 D28 3.13929 0.00000 0.00000 -0.00003 -0.00003 3.13925 D29 -3.13735 0.00000 0.00000 -0.00019 -0.00019 -3.13754 D30 0.00034 0.00000 0.00000 -0.00003 -0.00003 0.00031 D31 -0.00241 0.00000 0.00000 0.00018 0.00018 -0.00222 D32 3.13949 0.00000 0.00000 0.00020 0.00020 3.13969 D33 -3.14014 0.00000 0.00000 0.00003 0.00003 -3.14011 D34 0.00176 0.00000 0.00000 0.00004 0.00004 0.00180 D35 -0.00009 -0.00000 0.00000 -0.00001 -0.00001 -0.00010 D36 -3.13776 -0.00000 0.00000 -0.00015 -0.00015 -3.13791 D37 3.14120 -0.00000 0.00000 -0.00003 -0.00003 3.14117 D38 0.00352 -0.00000 0.00000 -0.00016 -0.00016 0.00336 D39 0.00296 -0.00001 0.00000 -0.00366 -0.00366 -0.00071 D40 -3.13858 -0.00001 0.00000 -0.00367 -0.00367 3.14094 D41 -3.13834 -0.00001 0.00000 -0.00365 -0.00365 3.14120 D42 0.00332 -0.00001 0.00000 -0.00365 -0.00365 -0.00034 D43 0.00345 0.00000 0.00000 -0.00015 -0.00015 0.00330 D44 -3.13567 0.00001 0.00000 -0.00013 -0.00013 -3.13580 D45 3.14107 0.00000 0.00000 -0.00002 -0.00002 3.14106 D46 0.00195 0.00000 0.00000 0.00000 0.00000 0.00196 D47 -0.01994 0.00002 0.00000 0.00088 0.00088 -0.01906 D48 3.12315 0.00002 0.00000 0.00082 0.00082 3.12397 D49 3.13639 0.00002 0.00000 0.00085 0.00085 3.13723 D50 -0.00370 0.00002 0.00000 0.00078 0.00078 -0.00292 D51 1.64498 0.00002 0.00000 0.00075 0.00075 1.64573 D52 -1.49511 0.00001 0.00000 0.00069 0.00069 -1.49443 D53 -1.69394 0.00001 0.00000 0.00095 0.00095 -1.69299 D54 1.44915 0.00001 0.00000 0.00088 0.00088 1.45004 D55 2.86938 -0.00001 0.00000 0.00202 0.00202 2.87140 D56 0.73475 -0.00001 0.00000 0.00196 0.00196 0.73671 D57 -1.32001 -0.00001 0.00000 0.00201 0.00201 -1.31800 D58 1.01263 -0.00000 0.00000 0.00150 0.00150 1.01413 D59 -3.13742 -0.00000 0.00000 0.00156 0.00156 -3.13587 D60 -3.13434 0.00000 0.00000 -0.00003 -0.00003 -3.13437 D61 0.00218 0.00000 0.00000 -0.00003 -0.00003 0.00215 D62 0.00579 0.00000 0.00000 0.00003 0.00003 0.00581 D63 -3.14089 0.00000 0.00000 0.00004 0.00004 -3.14085 D64 3.13288 -0.00000 0.00000 0.00005 0.00005 3.13293 D65 -0.00965 -0.00000 0.00000 -0.00004 -0.00004 -0.00969 D66 -0.00729 -0.00000 0.00000 -0.00001 -0.00001 -0.00730 D67 3.13336 -0.00000 0.00000 -0.00010 -0.00010 3.13327 D68 -0.00118 -0.00000 0.00000 -0.00002 -0.00002 -0.00120 D69 3.13978 0.00000 0.00000 0.00001 0.00001 3.13979 D70 -3.13779 0.00000 0.00000 -0.00003 -0.00003 -3.13782 D71 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D72 -0.00215 -0.00000 0.00000 -0.00001 -0.00001 -0.00216 D73 3.14016 0.00000 0.00000 0.00001 0.00001 3.14017 D74 3.14009 -0.00000 0.00000 -0.00004 -0.00004 3.14005 D75 -0.00080 0.00000 0.00000 -0.00002 -0.00002 -0.00081 D76 0.00067 0.00000 0.00000 0.00002 0.00002 0.00070 D77 -3.13788 0.00000 0.00000 0.00004 0.00004 -3.13784 D78 -3.14157 -0.00000 0.00000 0.00001 0.00001 -3.14157 D79 0.00306 -0.00000 0.00000 0.00002 0.00002 0.00309 D80 0.00599 -0.00002 0.00000 0.00002 0.00002 0.00601 D81 -3.13491 -0.00002 0.00000 0.00004 0.00004 -3.13487 D82 0.00417 0.00000 0.00000 -0.00001 -0.00001 0.00416 D83 -3.13648 0.00000 0.00000 0.00007 0.00007 -3.13641 D84 -3.14052 0.00000 0.00000 -0.00003 -0.00003 -3.14055 D85 0.00202 0.00000 0.00000 0.00005 0.00005 0.00207 D86 3.13713 0.00002 0.00000 -0.00022 -0.00022 3.13690 D87 -1.07248 0.00002 0.00000 -0.00023 -0.00023 -1.07271 D88 1.06352 0.00001 0.00000 -0.00023 -0.00023 1.06329 D89 -2.10526 0.00001 0.00000 -0.00126 -0.00126 -2.10652 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005629 0.001800 NO RMS Displacement 0.001116 0.001200 YES Predicted change in Energy=-1.923439D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040567 0.025875 -0.027608 2 6 0 0.069747 0.001970 1.480253 3 6 0 1.196351 0.450752 2.177822 4 6 0 1.229225 0.455072 3.564183 5 6 0 0.114426 0.000244 4.259848 6 6 0 -1.023790 -0.452412 3.596254 7 6 0 -1.039066 -0.446613 2.211692 8 1 0 -1.910593 -0.787063 1.664837 9 1 0 -1.876627 -0.796938 4.162940 10 7 0 0.138625 -0.002017 5.717767 11 8 0 1.152558 0.400925 6.288244 12 8 0 -0.856142 -0.406958 6.319573 13 1 0 2.100313 0.799748 4.101868 14 1 0 2.062182 0.799925 1.628485 15 6 0 -0.301711 -1.301973 -0.660266 16 6 0 -0.252895 -1.506558 -2.116352 17 6 0 0.088315 -0.491195 -3.008432 18 6 0 0.120126 -0.704897 -4.386353 19 6 0 -0.194046 -1.962757 -4.898171 20 6 0 -0.535097 -2.995469 -4.017372 21 6 0 -0.559806 -2.765998 -2.653654 22 1 0 -0.821438 -3.578482 -1.985327 23 1 0 -0.774775 -3.971721 -4.421726 24 8 0 -0.196549 -2.282770 -6.226954 25 6 0 0.152431 -1.266798 -7.166076 26 1 0 0.090528 -1.733631 -8.146256 27 1 0 -0.545769 -0.427196 -7.117938 28 1 0 1.170467 -0.906189 -6.998072 29 1 0 0.388833 0.112597 -5.040483 30 1 0 0.333469 0.496670 -2.639270 31 1 0 -0.576815 -2.132374 -0.045152 32 1 0 -0.709013 0.754744 -0.347866 33 1 0 1.009804 0.354977 -0.398737 34 8 0 -2.325104 -0.886264 -0.615203 35 1 0 -2.677036 -1.549042 -1.221838 36 8 0 1.614096 -2.076889 -0.420489 37 1 0 1.744977 -2.016999 0.535130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508333 0.000000 3 C 2.525921 1.399016 0.000000 4 C 3.807634 2.427438 1.386757 0.000000 5 C 4.288169 2.779955 2.389216 1.390538 0.000000 6 C 3.807097 2.424819 2.785082 2.429123 1.393123 7 C 2.530478 1.402032 2.409045 2.790593 2.392732 8 H 2.707815 2.139717 3.383555 3.874129 3.384471 9 H 4.681169 3.409316 3.865310 3.401817 2.146901 10 N 5.746279 4.238076 3.722230 2.456881 1.458121 11 O 6.423953 4.944535 4.110957 2.725678 2.313580 12 O 6.424806 4.944037 4.701329 3.561464 2.313067 13 H 4.679103 3.410647 2.154274 1.080139 2.146605 14 H 2.725569 2.151396 1.083215 2.135337 3.370061 15 C 1.510163 2.533786 3.656635 4.824618 5.106512 16 C 2.607167 3.913479 4.936730 6.189761 6.562111 17 C 3.025716 4.515734 5.386301 6.737682 7.284923 18 C 4.420296 5.909252 6.751457 8.110897 8.674909 19 C 5.266126 6.679373 7.604466 8.915325 9.371118 20 C 5.037670 6.290814 7.297587 8.514636 8.826582 21 C 3.879577 5.014695 6.064217 7.227546 7.476844 22 H 4.191314 5.062024 6.134983 7.160435 7.258467 23 H 5.996151 7.164970 8.185209 9.348115 9.588374 24 O 6.619513 8.043133 8.947210 10.266205 10.736940 25 C 7.255429 8.739315 9.557624 10.920750 11.496025 26 H 8.307275 9.781739 10.610418 11.967516 12.526705 27 H 7.128944 8.630871 9.498259 10.864469 11.404937 28 H 7.122695 8.597577 9.275720 10.649775 11.343615 29 H 5.025706 6.529476 7.271201 8.652388 9.305057 30 H 2.669873 4.157493 4.893981 6.267930 6.920423 31 H 2.244885 2.701912 3.841650 4.794159 4.853752 32 H 1.093473 2.124889 3.178352 4.376150 4.741134 33 H 1.088791 2.130475 2.585078 3.970251 4.757095 34 O 2.602626 3.303816 4.689269 5.647982 5.522981 35 H 3.360344 4.153522 5.528109 6.494717 6.343614 36 O 2.655554 3.212396 3.648932 4.736725 5.335640 37 H 2.719379 2.788528 3.014833 3.943639 4.538886 6 7 8 9 10 6 C 0.000000 7 C 1.384658 0.000000 8 H 2.151460 1.083752 0.000000 9 H 1.080353 2.152116 2.498354 0.000000 10 N 2.460667 3.725209 4.608887 2.666576 0.000000 11 O 3.565317 4.705296 5.671870 3.889442 1.231205 12 O 2.728853 4.112142 4.787788 2.417548 1.231141 13 H 3.403465 3.870643 4.954237 4.285930 2.664991 14 H 3.868292 3.392893 4.278176 4.948499 4.589706 15 C 4.400127 3.086014 2.873976 5.098896 6.524039 16 C 5.859980 4.524766 4.190826 6.524536 7.986886 17 C 6.697773 5.340662 5.091426 7.441979 8.740045 18 C 8.068104 6.704076 6.383374 8.779858 10.128555 19 C 8.667461 7.318668 6.884901 9.289454 10.800616 20 C 8.041968 6.749214 6.249523 8.576173 10.207232 21 C 6.680517 5.411177 4.938641 7.216451 8.843534 22 H 6.400571 5.241273 4.722497 6.830198 8.546958 23 H 8.759883 7.516547 6.962641 9.218992 10.927130 24 O 10.026462 8.677100 8.213127 10.629217 12.165136 25 C 10.857001 9.488673 9.081368 11.518874 12.945782 26 H 11.864644 10.498548 10.057735 12.500536 13.971827 27 H 10.724880 9.342683 8.895470 11.365126 12.860968 28 H 10.828685 9.482247 9.195276 11.570000 12.789636 29 H 8.769719 7.412534 7.145493 9.521689 10.761769 30 H 6.451719 5.128886 5.020869 7.268288 8.374170 31 H 4.035083 2.854613 2.552036 4.602276 6.185589 32 H 4.136712 2.846670 2.805697 4.911049 6.171149 33 H 4.554924 3.413906 3.753840 5.519718 6.188539 34 O 4.429222 3.136642 2.319534 4.799975 6.852617 35 H 5.210550 3.960736 3.082359 5.495648 7.647179 36 O 5.072632 4.077431 4.293678 5.901800 6.645322 37 H 4.414123 3.609413 4.018976 5.269304 5.787939 11 12 13 14 15 11 O 0.000000 12 O 2.165302 0.000000 13 H 2.416100 3.887799 0.000000 14 H 4.764448 5.655040 2.473676 0.000000 15 C 7.300449 7.058796 5.732789 3.904401 0.000000 16 C 8.732183 8.528648 7.037250 4.970236 1.471197 17 C 9.399823 9.376074 7.501402 5.202321 2.514630 18 C 10.781270 10.754474 8.845055 6.497257 3.797126 19 C 11.512437 11.344455 9.690006 7.437756 4.290462 20 C 10.981320 10.660951 9.341901 7.281935 3.767300 21 C 9.639457 9.282870 8.088749 6.158518 2.486680 22 H 9.390651 8.889946 8.047327 6.367523 2.684846 23 H 11.727664 11.317670 10.182569 8.211089 4.636801 24 O 12.870605 12.703112 11.020982 8.735720 5.653409 25 C 13.594127 13.550619 11.620302 9.233786 6.521737 26 H 14.630073 14.557351 12.667825 10.288435 7.508677 27 H 13.538678 13.441110 11.592721 9.209080 6.521221 28 H 13.350470 13.480209 11.268695 8.838748 6.518568 29 H 11.358101 11.439876 9.326517 6.909968 4.654477 30 H 8.965522 9.082543 6.975424 4.614559 2.748641 31 H 7.037062 6.600364 5.741266 4.285294 1.069399 32 H 6.901347 6.769485 5.262553 3.404045 2.119805 33 H 6.688662 7.014127 4.652147 2.327038 2.129308 34 O 7.836361 7.104836 6.684138 5.208228 2.066147 35 H 8.652716 7.841740 7.528727 6.008508 2.453278 36 O 7.166567 7.370155 5.381743 3.560216 2.080457 37 H 6.268623 6.543533 4.558722 3.038273 2.475715 16 17 18 19 20 16 C 0.000000 17 C 1.393985 0.000000 18 C 2.436126 1.394757 0.000000 19 C 2.819592 2.411708 1.393869 0.000000 20 C 2.431126 2.770918 2.410847 1.399506 0.000000 21 C 1.403239 2.391790 2.777173 2.411812 1.383110 22 H 2.152506 3.377238 3.861212 3.389521 2.133331 23 H 3.415280 3.854398 3.387364 2.144804 1.083520 24 O 4.183627 3.694560 2.444950 1.366777 2.346233 25 C 5.071636 4.229855 2.836131 2.397457 3.657231 26 H 6.043944 5.285914 3.898210 3.268568 4.362492 27 H 5.125101 4.158629 2.825259 2.721951 4.026121 28 H 5.120312 4.154575 2.822200 2.718053 4.019778 29 H 3.403531 2.141053 1.080919 2.160346 3.400070 30 H 2.151787 1.082709 2.131097 3.380782 3.853389 31 H 2.187793 3.452086 4.622709 4.871045 4.065120 32 H 2.906728 3.044127 4.373488 5.324967 5.249725 33 H 2.830180 2.894073 4.220893 5.202504 5.167855 34 O 2.632919 3.421727 4.498179 4.903475 4.384931 35 H 2.584263 3.458052 4.307069 4.455538 3.807238 36 O 2.585901 3.397040 4.454479 4.830325 4.289567 37 H 3.358929 4.198743 5.346284 5.769187 5.184729 21 22 23 24 25 21 C 0.000000 22 H 1.084086 0.000000 23 H 2.150827 2.468371 0.000000 24 O 3.624077 4.478923 2.538848 0.000000 25 C 4.807998 5.756081 3.963304 1.426863 0.000000 26 H 5.626491 6.495553 4.430567 2.016852 1.087436 27 H 5.039843 6.029120 4.459334 2.087813 1.093037 28 H 5.032564 6.019672 4.451855 2.087662 1.093006 29 H 3.857873 4.941943 4.291678 2.736452 2.544949 30 H 3.382773 4.285828 4.936788 4.569210 4.861539 31 H 2.684409 2.432149 4.751503 6.195312 7.210311 32 H 4.211240 4.633656 6.240203 6.637227 7.163568 33 H 4.157982 4.619828 6.171667 6.510078 7.011571 34 O 3.287090 3.374358 5.139376 6.162202 7.014053 35 H 2.830855 2.853908 4.441537 5.634035 6.589349 36 O 3.191825 3.261184 5.030605 6.085709 6.949508 37 H 4.005168 3.921405 5.894109 7.040308 7.899848 26 27 28 29 30 26 H 0.000000 27 H 1.780192 0.000000 28 H 1.780240 1.785852 0.000000 29 H 3.625379 2.341084 2.341160 0.000000 30 H 5.946441 4.656721 4.654861 2.432365 0.000000 31 H 8.138319 7.275499 7.273212 5.561088 3.803938 32 H 8.224729 6.874410 7.107488 4.861921 2.530594 33 H 8.076596 6.941128 6.720682 4.689367 2.344674 34 O 7.954249 6.757392 7.277392 5.286424 3.616264 35 H 7.459293 6.369052 6.970037 5.171329 3.906045 36 O 7.882040 7.227885 6.695665 5.257324 3.631281 37 H 8.842170 8.145210 7.636301 6.120602 4.288089 31 32 33 34 35 31 H 0.000000 32 H 2.905953 0.000000 33 H 2.971413 1.765427 0.000000 34 O 2.221320 2.318647 3.564989 0.000000 35 H 2.477053 3.153470 4.230316 0.964955 0.000000 36 O 2.223522 3.663366 2.505915 4.119805 4.397112 37 H 2.395988 3.805825 2.653084 4.378057 4.781226 36 37 36 O 0.000000 37 H 0.966398 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.220868 -0.474474 -0.747489 2 6 0 1.701217 -0.335666 -0.493787 3 6 0 2.499678 -1.467991 -0.300024 4 6 0 3.865547 -1.356966 -0.087491 5 6 0 4.437277 -0.089556 -0.067689 6 6 0 3.671223 1.058352 -0.258117 7 6 0 2.309422 0.927384 -0.471711 8 1 0 1.685816 1.799743 -0.628627 9 1 0 4.143146 2.030029 -0.240983 10 7 0 5.872145 0.039419 0.157338 11 8 0 6.534173 -0.985147 0.324219 12 8 0 6.363823 1.168029 0.171433 13 1 0 4.480860 -2.231665 0.064143 14 1 0 2.046027 -2.451549 -0.313098 15 6 0 -0.645250 0.331896 0.190700 16 6 0 -2.112544 0.225190 0.181477 17 6 0 -2.801717 -0.604276 -0.701823 18 6 0 -4.194203 -0.683784 -0.698962 19 6 0 -4.928282 0.080018 0.206912 20 6 0 -4.253255 0.915544 1.104048 21 6 0 -2.871763 0.980512 1.088204 22 1 0 -2.364736 1.629310 1.793347 23 1 0 -4.829875 1.503875 1.807890 24 8 0 -6.292123 0.081540 0.296421 25 6 0 -7.027249 -0.760009 -0.590893 26 1 0 -8.075643 -0.606933 -0.346036 27 1 0 -6.852761 -0.483178 -1.633797 28 1 0 -6.768566 -1.811653 -0.443279 29 1 0 -4.686171 -1.339615 -1.403405 30 1 0 -2.257523 -1.206077 -1.418725 31 1 0 -0.194131 0.994951 0.898134 32 1 0 0.011877 -0.142281 -1.768104 33 1 0 -0.057920 -1.524237 -0.671719 34 8 0 -0.587324 1.980506 -1.053363 35 1 0 -1.311154 2.516032 -0.706348 36 8 0 -0.489240 -1.038240 1.748484 37 1 0 0.465448 -1.083222 1.891569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1781423 0.0974700 0.0952131 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.5517343356 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.51D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000036 -0.000001 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23570427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2000 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 1.15D-14 for 2746 2738. Error on total polarization charges = 0.02542 SCF Done: E(RB3LYP) = -1012.37351254 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018292 0.000006156 -0.000003273 2 6 0.000005563 -0.000004062 -0.000002881 3 6 -0.000009368 0.000018679 0.000001371 4 6 -0.000001341 0.000006265 -0.000009678 5 6 -0.000012723 0.000004561 -0.000481472 6 6 -0.000003369 -0.000005846 -0.000011699 7 6 -0.000000324 -0.000018368 0.000005828 8 1 -0.000007101 0.000013768 -0.000009608 9 1 -0.000001131 -0.000007825 -0.000001117 10 7 -0.000007972 -0.000003789 0.000465390 11 8 0.000012021 0.000004820 0.000023821 12 8 -0.000008649 0.000002371 0.000015759 13 1 -0.000004662 0.000006059 0.000000442 14 1 -0.000001100 -0.000001151 0.000000065 15 6 -0.000006161 0.000010344 0.000004606 16 6 -0.000016166 -0.000000020 0.000000757 17 6 0.000027549 -0.000004378 -0.000000510 18 6 0.000008610 -0.000002709 0.000000408 19 6 -0.000035055 0.000008574 0.000001322 20 6 -0.000000371 0.000002361 -0.000000797 21 6 -0.000015264 0.000002261 -0.000001778 22 1 0.000009801 -0.000002547 0.000001694 23 1 0.000004554 -0.000001738 0.000000630 24 8 0.000064259 -0.000018212 -0.000003939 25 6 -0.000022418 0.000006358 0.000001805 26 1 -0.000005542 0.000003409 -0.000001299 27 1 0.000007992 0.000001410 0.000006505 28 1 0.000006904 -0.000004620 -0.000002422 29 1 0.000002199 0.000000047 -0.000002395 30 1 -0.000000823 0.000000399 0.000000724 31 1 0.000023259 -0.000005777 0.000002705 32 1 0.000000887 0.000004290 -0.000001238 33 1 -0.000000420 -0.000002936 -0.000000057 34 8 0.000005174 -0.000035800 0.000018144 35 1 0.000000516 0.000010048 -0.000019957 36 8 -0.000000133 -0.000000984 0.000002009 37 1 -0.000000903 0.000008584 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481472 RMS 0.000064571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000505107 RMS 0.000036884 Search for a saddle point. Step number 61 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 32 33 36 38 39 41 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03842 0.00101 0.00161 0.00224 0.00311 Eigenvalues --- 0.00542 0.00628 0.00811 0.01295 0.01434 Eigenvalues --- 0.01531 0.01592 0.01722 0.01815 0.01910 Eigenvalues --- 0.02093 0.02181 0.02232 0.02318 0.02398 Eigenvalues --- 0.02562 0.02608 0.02658 0.02717 0.02855 Eigenvalues --- 0.02922 0.03140 0.03168 0.03640 0.03690 Eigenvalues --- 0.04027 0.04509 0.04850 0.06113 0.07354 Eigenvalues --- 0.07784 0.08357 0.08792 0.08859 0.09020 Eigenvalues --- 0.10175 0.10774 0.10834 0.11078 0.11558 Eigenvalues --- 0.11811 0.11843 0.12121 0.12355 0.12712 Eigenvalues --- 0.13648 0.14738 0.15929 0.17694 0.18216 Eigenvalues --- 0.18578 0.18794 0.19036 0.19176 0.19559 Eigenvalues --- 0.19656 0.20179 0.22171 0.23596 0.23980 Eigenvalues --- 0.25031 0.27123 0.27446 0.29440 0.29720 Eigenvalues --- 0.31378 0.32508 0.32667 0.33068 0.33183 Eigenvalues --- 0.33214 0.33485 0.34002 0.34522 0.34699 Eigenvalues --- 0.34713 0.34916 0.34963 0.35307 0.35315 Eigenvalues --- 0.35634 0.38177 0.38730 0.38987 0.39266 Eigenvalues --- 0.41287 0.42421 0.43352 0.43415 0.44038 Eigenvalues --- 0.44923 0.48006 0.48697 0.49476 0.49520 Eigenvalues --- 0.50559 0.61713 0.91658 1.04361 1.89274 Eigenvectors required to have negative eigenvalues: R20 R21 D12 D16 D8 1 -0.58754 0.50460 -0.21213 -0.20492 -0.20168 D47 D50 D48 D49 D7 1 -0.18546 0.18378 -0.16443 0.16275 0.15327 RFO step: Lambda0=1.900484447D-09 Lambda=-3.58199253D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096974 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85034 -0.00000 0.00000 -0.00000 -0.00000 2.85033 R2 2.85379 0.00000 0.00000 0.00002 0.00002 2.85382 R3 2.06636 0.00000 0.00000 -0.00000 -0.00000 2.06636 R4 2.05752 0.00000 0.00000 -0.00002 -0.00002 2.05749 R5 2.64376 -0.00000 0.00000 -0.00001 -0.00001 2.64375 R6 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R7 2.62059 0.00000 0.00000 0.00001 0.00001 2.62060 R8 2.04698 0.00000 0.00000 -0.00000 -0.00000 2.04698 R9 2.62774 0.00001 0.00000 -0.00002 -0.00002 2.62772 R10 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R11 2.63262 0.00001 0.00000 -0.00002 -0.00002 2.63260 R12 2.75545 0.00051 0.00000 0.00022 0.00022 2.75567 R13 2.61662 0.00000 0.00000 0.00001 0.00001 2.61663 R14 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R15 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R16 2.32664 0.00003 0.00000 -0.00005 -0.00005 2.32659 R17 2.32652 0.00001 0.00000 -0.00006 -0.00006 2.32646 R18 2.78016 0.00000 0.00000 0.00000 0.00000 2.78016 R19 2.02087 0.00000 0.00000 0.00003 0.00003 2.02090 R20 3.90445 -0.00001 0.00000 0.00001 0.00001 3.90446 R21 3.93149 0.00000 0.00000 -0.00000 -0.00000 3.93149 R22 2.63425 0.00000 0.00000 -0.00001 -0.00001 2.63424 R23 2.65174 0.00000 0.00000 0.00001 0.00001 2.65175 R24 2.63571 -0.00000 0.00000 0.00001 0.00001 2.63572 R25 2.04602 0.00000 0.00000 -0.00000 -0.00000 2.04602 R26 2.63403 -0.00000 0.00000 -0.00001 -0.00001 2.63402 R27 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R28 2.64468 0.00000 0.00000 0.00001 0.00001 2.64469 R29 2.58283 0.00000 0.00000 0.00001 0.00001 2.58284 R30 2.61370 0.00000 0.00000 -0.00000 -0.00000 2.61369 R31 2.04756 0.00000 0.00000 -0.00000 -0.00000 2.04756 R32 2.04863 0.00000 0.00000 0.00001 0.00001 2.04863 R33 2.69638 -0.00000 0.00000 -0.00000 -0.00000 2.69638 R34 2.05496 0.00000 0.00000 -0.00000 -0.00000 2.05496 R35 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R36 2.06548 0.00000 0.00000 0.00000 0.00000 2.06549 R37 4.20185 -0.00001 0.00000 0.00031 0.00031 4.20216 R38 1.82350 0.00000 0.00000 -0.00000 -0.00000 1.82350 R39 1.82623 -0.00000 0.00000 0.00000 0.00000 1.82623 A1 1.99243 0.00000 0.00000 -0.00003 -0.00003 1.99240 A2 1.89296 -0.00000 0.00000 -0.00002 -0.00002 1.89294 A3 1.90533 0.00000 0.00000 0.00000 0.00000 1.90533 A4 1.88391 0.00000 0.00000 0.00001 0.00001 1.88393 A5 1.90153 -0.00000 0.00000 -0.00002 -0.00002 1.90150 A6 1.88486 -0.00000 0.00000 0.00006 0.00006 1.88491 A7 2.10476 0.00001 0.00000 0.00004 0.00004 2.10480 A8 2.10750 -0.00001 0.00000 -0.00004 -0.00004 2.10746 A9 2.07074 0.00000 0.00000 0.00000 0.00000 2.07074 A10 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A11 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A12 2.07949 0.00000 0.00000 0.00000 0.00000 2.07950 A13 2.07159 0.00000 0.00000 -0.00001 -0.00001 2.07157 A14 2.11503 -0.00000 0.00000 0.00001 0.00001 2.11504 A15 2.09656 -0.00000 0.00000 0.00001 0.00001 2.09657 A16 2.12115 -0.00001 0.00000 0.00003 0.00003 2.12118 A17 2.07993 0.00000 0.00000 -0.00001 -0.00001 2.07991 A18 2.08211 0.00000 0.00000 -0.00002 -0.00002 2.08209 A19 2.07596 0.00000 0.00000 -0.00002 -0.00002 2.07594 A20 2.09292 -0.00000 0.00000 0.00001 0.00001 2.09294 A21 2.11429 -0.00000 0.00000 0.00001 0.00001 2.11430 A22 2.11096 0.00000 0.00000 0.00001 0.00001 2.11097 A23 2.06378 -0.00001 0.00000 0.00000 0.00000 2.06378 A24 2.10844 0.00001 0.00000 -0.00001 -0.00001 2.10843 A25 2.06740 0.00001 0.00000 -0.00002 -0.00002 2.06738 A26 2.06673 0.00001 0.00000 -0.00001 -0.00001 2.06672 A27 2.14905 -0.00002 0.00000 0.00003 0.00003 2.14908 A28 2.12867 -0.00001 0.00000 0.00001 0.00001 2.12867 A29 2.09452 0.00001 0.00000 0.00000 0.00000 2.09452 A30 1.60672 0.00001 0.00000 0.00008 0.00008 1.60679 A31 1.64137 -0.00000 0.00000 -0.00008 -0.00008 1.64129 A32 2.05991 0.00000 0.00000 -0.00001 -0.00001 2.05990 A33 1.65295 -0.00000 0.00000 -0.00003 -0.00003 1.65292 A34 1.60252 0.00000 0.00000 -0.00004 -0.00004 1.60248 A35 1.46234 -0.00000 0.00000 -0.00009 -0.00009 1.46225 A36 2.14148 -0.00000 0.00000 -0.00002 -0.00002 2.14146 A37 2.09038 0.00000 0.00000 0.00003 0.00003 2.09041 A38 2.05132 0.00000 0.00000 -0.00001 -0.00001 2.05131 A39 2.12493 -0.00000 0.00000 0.00000 0.00000 2.12493 A40 2.09648 -0.00000 0.00000 0.00000 0.00000 2.09648 A41 2.06176 0.00000 0.00000 -0.00001 -0.00001 2.06176 A42 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A43 2.08019 0.00000 0.00000 -0.00000 -0.00000 2.08019 A44 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A45 2.08259 0.00000 0.00000 -0.00000 -0.00000 2.08258 A46 2.17571 -0.00001 0.00000 -0.00001 -0.00001 2.17570 A47 2.02489 0.00001 0.00000 0.00001 0.00001 2.02490 A48 2.09725 -0.00000 0.00000 -0.00000 -0.00000 2.09725 A49 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A50 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A51 2.12062 -0.00000 0.00000 0.00000 0.00000 2.12062 A52 2.08219 -0.00000 0.00000 -0.00000 -0.00000 2.08219 A53 2.08038 0.00000 0.00000 -0.00000 -0.00000 2.08038 A54 2.06317 -0.00002 0.00000 -0.00002 -0.00002 2.06314 A55 1.84799 0.00000 0.00000 0.00001 0.00001 1.84800 A56 1.94091 -0.00000 0.00000 -0.00001 -0.00001 1.94090 A57 1.94073 -0.00000 0.00000 0.00000 0.00000 1.94073 A58 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A59 1.91050 0.00000 0.00000 0.00000 0.00000 1.91050 A60 1.91215 0.00000 0.00000 -0.00000 -0.00000 1.91214 A61 1.77753 0.00001 0.00000 0.00013 0.00013 1.77765 A62 1.78810 -0.00000 0.00000 -0.00023 -0.00023 1.78787 A63 1.53886 -0.00000 0.00000 -0.00122 -0.00122 1.53764 A64 3.24808 0.00001 0.00000 0.00000 0.00000 3.24808 A65 2.94042 -0.00000 0.00000 0.00008 0.00008 2.94050 D1 2.20467 -0.00000 0.00000 -0.00024 -0.00024 2.20442 D2 -0.95758 -0.00000 0.00000 -0.00026 -0.00026 -0.95784 D3 -1.97763 0.00000 0.00000 -0.00026 -0.00026 -1.97788 D4 1.14331 0.00000 0.00000 -0.00027 -0.00027 1.14304 D5 0.07208 0.00000 0.00000 -0.00020 -0.00020 0.07188 D6 -3.09017 0.00000 0.00000 -0.00021 -0.00021 -3.09038 D7 -3.03785 -0.00000 0.00000 -0.00004 -0.00004 -3.03790 D8 0.08875 -0.00000 0.00000 0.00001 0.00001 0.08876 D9 1.55504 -0.00000 0.00000 -0.00005 -0.00005 1.55499 D10 -1.38538 0.00000 0.00000 -0.00013 -0.00013 -1.38551 D11 1.13940 -0.00000 0.00000 -0.00001 -0.00001 1.13938 D12 -2.01718 -0.00000 0.00000 0.00004 0.00004 -2.01714 D13 -0.55090 -0.00000 0.00000 -0.00003 -0.00003 -0.55092 D14 2.79187 0.00000 0.00000 -0.00011 -0.00011 2.79176 D15 -0.90319 -0.00000 0.00000 -0.00007 -0.00007 -0.90326 D16 2.22342 -0.00000 0.00000 -0.00002 -0.00002 2.22340 D17 -2.59348 -0.00000 0.00000 -0.00009 -0.00009 -2.59356 D18 0.74928 0.00000 0.00000 -0.00016 -0.00016 0.74912 D19 3.12304 -0.00000 0.00000 0.00011 0.00011 3.12315 D20 -0.02121 -0.00000 0.00000 0.00008 0.00008 -0.02113 D21 0.00168 0.00000 0.00000 0.00013 0.00013 0.00180 D22 3.14060 -0.00000 0.00000 0.00009 0.00009 3.14070 D23 -3.12540 -0.00000 0.00000 0.00004 0.00004 -3.12536 D24 0.01376 -0.00001 0.00000 -0.00005 -0.00005 0.01371 D25 -0.00407 -0.00000 0.00000 0.00003 0.00003 -0.00404 D26 3.13509 -0.00001 0.00000 -0.00006 -0.00006 3.13503 D27 0.00140 0.00000 0.00000 -0.00014 -0.00014 0.00126 D28 3.13925 -0.00000 0.00000 -0.00001 -0.00001 3.13924 D29 -3.13754 0.00000 0.00000 -0.00011 -0.00011 -3.13765 D30 0.00031 0.00000 0.00000 0.00002 0.00002 0.00033 D31 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00222 D32 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D33 -3.14011 -0.00000 0.00000 -0.00013 -0.00013 -3.14024 D34 0.00180 -0.00000 0.00000 -0.00013 -0.00013 0.00167 D35 -0.00010 -0.00000 0.00000 0.00015 0.00015 0.00004 D36 -3.13791 -0.00000 0.00000 -0.00001 -0.00001 -3.13792 D37 3.14117 -0.00000 0.00000 0.00015 0.00015 3.14132 D38 0.00336 -0.00000 0.00000 -0.00001 -0.00001 0.00335 D39 -0.00071 -0.00000 0.00000 -0.00372 -0.00372 -0.00442 D40 3.14094 -0.00000 0.00000 -0.00372 -0.00372 3.13723 D41 3.14120 -0.00000 0.00000 -0.00372 -0.00372 3.13748 D42 -0.00034 -0.00000 0.00000 -0.00372 -0.00372 -0.00405 D43 0.00330 0.00000 0.00000 -0.00016 -0.00016 0.00314 D44 -3.13580 0.00001 0.00000 -0.00007 -0.00007 -3.13587 D45 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D46 0.00196 0.00001 0.00000 0.00009 0.00009 0.00205 D47 -0.01906 0.00001 0.00000 0.00121 0.00121 -0.01784 D48 3.12397 0.00001 0.00000 0.00119 0.00119 3.12516 D49 3.13723 0.00001 0.00000 0.00116 0.00116 3.13840 D50 -0.00292 0.00001 0.00000 0.00114 0.00114 -0.00178 D51 1.64573 0.00002 0.00000 0.00129 0.00129 1.64701 D52 -1.49443 0.00002 0.00000 0.00126 0.00126 -1.49316 D53 -1.69299 0.00001 0.00000 0.00133 0.00133 -1.69167 D54 1.45004 0.00001 0.00000 0.00131 0.00131 1.45134 D55 2.87140 -0.00002 0.00000 -0.00058 -0.00058 2.87082 D56 0.73671 -0.00001 0.00000 -0.00059 -0.00059 0.73612 D57 -1.31800 -0.00001 0.00000 -0.00059 -0.00059 -1.31859 D58 1.01413 0.00000 0.00000 0.00249 0.00249 1.01662 D59 -3.13587 -0.00000 0.00000 0.00249 0.00249 -3.13338 D60 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D61 0.00215 0.00000 0.00000 0.00004 0.00004 0.00219 D62 0.00581 0.00000 0.00000 0.00003 0.00003 0.00584 D63 -3.14085 0.00000 0.00000 0.00006 0.00006 -3.14079 D64 3.13293 -0.00000 0.00000 -0.00001 -0.00001 3.13292 D65 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D66 -0.00730 -0.00000 0.00000 -0.00003 -0.00003 -0.00733 D67 3.13327 -0.00000 0.00000 -0.00002 -0.00002 3.13324 D68 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D69 3.13979 0.00000 0.00000 0.00005 0.00005 3.13984 D70 -3.13782 0.00000 0.00000 -0.00003 -0.00003 -3.13785 D71 0.00317 0.00000 0.00000 0.00002 0.00002 0.00319 D72 -0.00216 -0.00000 0.00000 -0.00002 -0.00002 -0.00218 D73 3.14017 0.00000 0.00000 0.00006 0.00006 3.14023 D74 3.14005 -0.00000 0.00000 -0.00008 -0.00008 3.13997 D75 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D76 0.00070 0.00000 0.00000 0.00002 0.00002 0.00072 D77 -3.13784 0.00000 0.00000 0.00001 0.00001 -3.13782 D78 -3.14157 -0.00000 0.00000 -0.00005 -0.00005 3.14157 D79 0.00309 -0.00000 0.00000 -0.00006 -0.00006 0.00302 D80 0.00601 -0.00002 0.00000 -0.00068 -0.00068 0.00533 D81 -3.13487 -0.00002 0.00000 -0.00060 -0.00060 -3.13547 D82 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D83 -3.13641 0.00000 0.00000 0.00000 0.00000 -3.13640 D84 -3.14055 0.00000 0.00000 0.00001 0.00001 -3.14054 D85 0.00207 0.00000 0.00000 0.00001 0.00001 0.00208 D86 3.13690 0.00002 0.00000 0.00047 0.00047 3.13737 D87 -1.07271 0.00002 0.00000 0.00047 0.00047 -1.07224 D88 1.06329 0.00002 0.00000 0.00046 0.00046 1.06374 D89 -2.10652 0.00001 0.00000 -0.00210 -0.00210 -2.10863 Item Value Threshold Converged? Maximum Force 0.000505 0.000450 NO RMS Force 0.000037 0.000300 YES Maximum Displacement 0.006789 0.001800 NO RMS Displacement 0.000970 0.001200 YES Predicted change in Energy=-1.781470D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040165 0.026040 -0.027637 2 6 0 0.069501 0.002153 1.480218 3 6 0 1.195995 0.451306 2.177720 4 6 0 1.228999 0.455501 3.564083 5 6 0 0.114378 0.000326 4.259790 6 6 0 -1.023788 -0.452553 3.596286 7 6 0 -1.039123 -0.446789 2.211721 8 1 0 -1.910594 -0.787472 1.664920 9 1 0 -1.876481 -0.797355 4.163023 10 7 0 0.138717 -0.002069 5.717824 11 8 0 1.154085 0.397332 6.288183 12 8 0 -0.857368 -0.403575 6.319691 13 1 0 2.100003 0.800455 4.101727 14 1 0 2.061646 0.800842 1.628333 15 6 0 -0.301409 -1.302034 -0.660231 16 6 0 -0.252674 -1.506623 -2.116319 17 6 0 0.089179 -0.491439 -3.008345 18 6 0 0.120908 -0.705102 -4.386278 19 6 0 -0.194007 -1.962743 -4.898160 20 6 0 -0.535686 -2.995296 -4.017410 21 6 0 -0.560299 -2.765867 -2.653687 22 1 0 -0.822423 -3.578230 -1.985400 23 1 0 -0.775931 -3.971390 -4.421810 24 8 0 -0.196591 -2.282705 -6.226960 25 6 0 0.152293 -1.266660 -7.166039 26 1 0 0.089880 -1.733297 -8.146280 27 1 0 -0.545665 -0.426885 -7.117465 28 1 0 1.170491 -0.906346 -6.998369 29 1 0 0.390181 0.112244 -5.040361 30 1 0 0.334949 0.496255 -2.639137 31 1 0 -0.575982 -2.132587 -0.045061 32 1 0 -0.709878 0.754468 -0.347809 33 1 0 1.009181 0.355653 -0.398859 34 8 0 -2.325082 -0.887683 -0.614941 35 1 0 -2.676687 -1.550318 -1.221922 36 8 0 1.614988 -2.075595 -0.420805 37 1 0 1.744900 -2.017666 0.535068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508330 0.000000 3 C 2.525944 1.399013 0.000000 4 C 3.807652 2.427437 1.386762 0.000000 5 C 4.288147 2.779934 2.389203 1.390529 0.000000 6 C 3.807082 2.424827 2.785091 2.429125 1.393111 7 C 2.530446 1.402032 2.409043 2.790589 2.392711 8 H 2.707769 2.139720 3.383553 3.874125 3.384448 9 H 4.681148 3.409326 3.865319 3.401821 2.146900 10 N 5.746375 4.238173 3.722327 2.456967 1.458239 11 O 6.424038 4.944594 4.111031 2.725751 2.313651 12 O 6.424851 4.944107 4.701387 3.561504 2.313140 13 H 4.679134 3.410650 2.154284 1.080140 2.146601 14 H 2.725608 2.151391 1.083214 2.135343 3.370051 15 C 1.510175 2.533772 3.656554 4.824510 5.106430 16 C 2.607182 3.913474 4.936689 6.189688 6.562041 17 C 3.025691 4.515664 5.386008 6.737409 7.284796 18 C 4.420275 5.909198 6.751234 8.110677 8.674800 19 C 5.266126 6.679369 7.604460 8.915290 9.371061 20 C 5.037695 6.290856 7.297769 8.514761 8.826573 21 C 3.879618 5.014754 6.064426 7.227686 7.476842 22 H 4.191379 5.062132 6.135368 7.160731 7.258516 23 H 5.996184 7.165036 8.185508 9.348347 9.588397 24 O 6.619513 8.043132 8.947220 10.266186 10.736892 25 C 7.255372 8.739251 9.557539 10.920652 11.495923 26 H 8.307231 9.781701 10.610417 11.967498 12.526636 27 H 7.128394 8.630334 9.497635 10.863862 11.404389 28 H 7.123067 8.597907 9.276017 10.650044 11.343878 29 H 5.025668 6.529388 7.270831 8.652045 9.304912 30 H 2.669818 4.157365 4.893417 6.267449 6.920245 31 H 2.244909 2.701896 3.841505 4.793962 4.853623 32 H 1.093473 2.124875 3.178452 4.376245 4.741107 33 H 1.088779 2.130467 2.585113 3.970289 4.757093 34 O 2.602731 3.303866 4.689332 5.647997 5.522909 35 H 3.360433 4.153707 5.528267 6.494885 6.343793 36 O 2.655470 3.212392 3.648715 4.736535 5.335659 37 H 2.720201 2.789255 3.015862 3.944317 4.539212 6 7 8 9 10 6 C 0.000000 7 C 1.384663 0.000000 8 H 2.151458 1.083752 0.000000 9 H 1.080354 2.152126 2.498356 0.000000 10 N 2.460747 3.725298 4.608966 2.666629 0.000000 11 O 3.565353 4.705342 5.671912 3.889462 1.231180 12 O 2.728924 4.112216 4.787855 2.417616 1.231111 13 H 3.403465 3.870640 4.954234 4.285928 2.665044 14 H 3.868300 3.392889 4.278174 4.948508 4.589800 15 C 4.400158 3.086061 2.874122 5.098954 6.524048 16 C 5.859995 4.524785 4.190900 6.524565 7.986905 17 C 6.697863 5.340800 5.091771 7.442172 8.740021 18 C 8.068174 6.704176 6.383633 8.780012 10.128546 19 C 8.667458 7.318657 6.884908 9.289451 10.800651 20 C 8.041901 6.749105 6.249299 8.576023 10.207302 21 C 6.680450 5.411061 4.938391 7.216295 8.843607 22 H 6.400440 5.241060 4.721999 6.829891 8.547068 23 H 8.759767 7.516370 6.962261 9.218735 10.927226 24 O 10.026459 8.677083 8.213117 10.629207 12.165179 25 C 10.856960 9.488627 9.081352 11.518846 12.945783 26 H 11.864587 10.498472 10.057640 12.500460 13.971861 27 H 10.724446 9.342248 8.895130 11.364758 12.860540 28 H 10.829013 9.482581 9.195640 11.570333 12.789990 29 H 8.769833 7.412699 7.145897 9.521943 10.761730 30 H 6.451892 5.129155 5.021486 7.268647 8.374104 31 H 4.035152 2.854729 2.552363 4.602403 6.185527 32 H 4.136584 2.846509 2.805419 4.910878 6.171253 33 H 4.554926 3.413882 3.753799 5.519714 6.188658 34 O 4.429124 3.136574 2.319398 4.799828 6.852629 35 H 5.210787 3.960972 3.082643 5.495900 7.647460 36 O 5.072912 4.077685 4.294094 5.902181 6.645424 37 H 4.414326 3.609655 4.019027 5.269309 5.788214 11 12 13 14 15 11 O 0.000000 12 O 2.165269 0.000000 13 H 2.416166 3.887814 0.000000 14 H 4.764524 5.655095 2.473692 0.000000 15 C 7.299778 7.059435 5.732668 3.904310 0.000000 16 C 8.731532 8.529280 7.037172 4.970200 1.471198 17 C 9.399434 9.376349 7.501035 5.201864 2.514610 18 C 10.780859 10.754799 8.844758 6.496912 3.797118 19 C 11.511802 11.345097 9.689980 7.437774 4.290468 20 C 10.980460 10.661902 9.342108 7.282253 3.767317 21 C 9.638567 9.283867 8.088972 6.158872 2.486704 22 H 9.389561 8.891242 8.047768 6.368139 2.684883 23 H 11.726664 11.318824 10.182936 8.211594 4.636822 24 O 12.869954 12.703786 11.020979 8.735761 5.653421 25 C 13.593694 13.550986 11.620201 9.233697 6.521705 26 H 14.629621 14.557807 12.667840 10.288477 7.508663 27 H 13.538090 13.440791 11.592075 9.208386 6.520845 28 H 13.350367 13.480939 11.268953 8.839040 6.518823 29 H 11.357848 11.439983 9.326033 6.909373 4.654462 30 H 8.965367 9.082505 6.974754 4.613627 2.748611 31 H 7.035879 6.601418 5.741035 4.285130 1.069413 32 H 6.902050 6.768926 5.262691 3.404208 2.119824 33 H 6.688741 7.014224 4.652206 2.327098 2.129292 34 O 7.836389 7.104764 6.684171 5.208337 2.066153 35 H 8.652736 7.842249 7.528887 6.008636 2.453384 36 O 7.165077 7.371736 5.381468 3.559826 2.080456 37 H 6.267345 6.545147 4.559491 3.039662 2.475530 16 17 18 19 20 16 C 0.000000 17 C 1.393978 0.000000 18 C 2.436127 1.394761 0.000000 19 C 2.819597 2.411708 1.393864 0.000000 20 C 2.431130 2.770916 2.410844 1.399511 0.000000 21 C 1.403244 2.391784 2.777169 2.411812 1.383107 22 H 2.152513 3.377235 3.861211 3.389524 2.133330 23 H 3.415285 3.854395 3.387362 2.144809 1.083520 24 O 4.183637 3.694561 2.444943 1.366781 2.346248 25 C 5.071612 4.229819 2.836090 2.397442 3.657234 26 H 6.043935 5.285886 3.898174 3.268565 4.362515 27 H 5.124758 4.158373 2.825086 2.721735 4.025814 28 H 5.120561 4.154718 2.822259 2.718218 4.020058 29 H 3.403530 2.141056 1.080920 2.160340 3.400068 30 H 2.151781 1.082708 2.131097 3.380777 3.853385 31 H 2.187800 3.452081 4.622720 4.871070 4.065151 32 H 2.906750 3.044541 4.373760 5.324947 5.249481 33 H 2.830197 2.893680 4.220632 5.202531 5.168112 34 O 2.632887 3.422579 4.498797 4.903386 4.384149 35 H 2.584124 3.458692 4.307444 4.455168 3.806127 36 O 2.585857 3.396028 4.453706 4.830311 4.290317 37 H 3.358767 4.198399 5.346009 5.769085 5.184775 21 22 23 24 25 21 C 0.000000 22 H 1.084089 0.000000 23 H 2.150824 2.468366 0.000000 24 O 3.624087 4.478937 2.538869 0.000000 25 C 4.807986 5.756079 3.963326 1.426863 0.000000 26 H 5.626501 6.495576 4.430616 2.016855 1.087436 27 H 5.039481 6.028736 4.459046 2.087803 1.093036 28 H 5.032864 6.020011 4.452158 2.087666 1.093008 29 H 3.857868 4.941942 4.291677 2.736439 2.544892 30 H 3.382768 4.285827 4.936784 4.569204 4.861489 31 H 2.684440 2.432187 4.751538 6.195349 7.210308 32 H 4.210962 4.633211 6.239839 6.637190 7.163558 33 H 4.158293 4.620316 6.172039 6.510113 7.011482 34 O 3.286109 3.372711 5.138226 6.162086 7.014120 35 H 2.829596 2.851951 4.440017 5.633620 6.589090 36 O 3.192821 3.262950 5.031757 6.085733 6.949246 37 H 4.005234 3.921641 5.894257 7.040217 7.899839 26 27 28 29 30 26 H 0.000000 27 H 1.780194 0.000000 28 H 1.780243 1.785850 0.000000 29 H 3.625319 2.341118 2.340985 0.000000 30 H 5.946393 4.656511 4.654925 2.432363 0.000000 31 H 8.138339 7.275249 7.273399 5.561094 3.803924 32 H 8.224642 6.873922 7.108027 4.862368 2.531506 33 H 8.076593 6.940431 6.721027 4.688917 2.343758 34 O 7.954128 6.757327 7.277880 5.287423 3.617792 35 H 7.458827 6.368735 6.970138 5.172066 3.907290 36 O 7.882010 7.227165 6.695451 5.256147 3.629588 37 H 8.842271 8.144847 7.636600 6.120228 4.287579 31 32 33 34 35 31 H 0.000000 32 H 2.905972 0.000000 33 H 2.971406 1.765453 0.000000 34 O 2.221238 2.318815 3.565092 0.000000 35 H 2.477298 3.153482 4.230340 0.964954 0.000000 36 O 2.223687 3.663276 2.505684 4.119827 4.397293 37 H 2.395047 3.806591 2.654458 4.377686 4.780781 36 37 36 O 0.000000 37 H 0.966399 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.220849 -0.473748 -0.748067 2 6 0 1.701202 -0.335231 -0.494239 3 6 0 2.499650 -1.467729 -0.301454 4 6 0 3.865503 -1.356887 -0.088694 5 6 0 4.437227 -0.089501 -0.067838 6 6 0 3.671234 1.058570 -0.257434 7 6 0 2.309419 0.927792 -0.471093 8 1 0 1.685834 1.800291 -0.627315 9 1 0 4.143168 2.030228 -0.239476 10 7 0 5.872190 0.039289 0.157456 11 8 0 6.533514 -0.985172 0.327555 12 8 0 6.364502 1.167625 0.168524 13 1 0 4.480816 -2.231716 0.062196 14 1 0 2.046000 -2.451273 -0.315450 15 6 0 -0.645220 0.331607 0.191058 16 6 0 -2.112520 0.224991 0.181746 17 6 0 -2.801657 -0.604506 -0.701541 18 6 0 -4.194150 -0.683949 -0.698795 19 6 0 -4.928272 0.079954 0.206950 20 6 0 -4.253280 0.915499 1.104101 21 6 0 -2.871786 0.980397 1.088372 22 1 0 -2.364788 1.629212 1.793527 23 1 0 -4.829930 1.503905 1.807855 24 8 0 -6.292123 0.081488 0.296374 25 6 0 -7.027201 -0.759532 -0.591479 26 1 0 -8.075635 -0.606207 -0.346950 27 1 0 -6.852244 -0.482404 -1.634225 28 1 0 -6.768903 -1.811310 -0.444131 29 1 0 -4.686085 -1.339851 -1.403196 30 1 0 -2.257432 -1.206414 -1.418329 31 1 0 -0.194052 0.993882 0.899214 32 1 0 0.011856 -0.140408 -1.768306 33 1 0 -0.057954 -1.523575 -0.673409 34 8 0 -0.587305 1.981718 -1.051025 35 1 0 -1.311437 2.516678 -0.703768 36 8 0 -0.489311 -1.040484 1.747129 37 1 0 0.465252 -1.083818 1.891550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1781113 0.0974725 0.0952114 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.5501126640 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.51D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000238 0.000001 0.000004 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23637747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2683. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2101 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 122. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-14 for 2761 2742. Error on total polarization charges = 0.02542 SCF Done: E(RB3LYP) = -1012.37351292 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022000 -0.000000557 -0.000002197 2 6 0.000002478 -0.000006388 -0.000000373 3 6 -0.000007893 0.000015890 0.000000520 4 6 0.000002627 -0.000001834 -0.000009570 5 6 -0.000012904 0.000005094 -0.000431219 6 6 -0.000004800 -0.000001656 -0.000011268 7 6 -0.000004558 -0.000010253 0.000007810 8 1 -0.000003827 0.000004859 -0.000008168 9 1 -0.000000998 -0.000007091 -0.000000812 10 7 -0.000006940 0.000000919 0.000395975 11 8 0.000029380 0.000019610 0.000032045 12 8 -0.000027928 -0.000014390 0.000025251 13 1 -0.000004021 0.000004163 0.000000543 14 1 -0.000001416 0.000000017 -0.000000094 15 6 0.000006646 -0.000001190 0.000006901 16 6 -0.000015690 0.000000812 -0.000002158 17 6 0.000017928 -0.000002396 -0.000000308 18 6 0.000008226 -0.000003117 -0.000000181 19 6 -0.000029991 0.000007845 -0.000000019 20 6 0.000000031 0.000001920 -0.000000623 21 6 -0.000008110 0.000002002 -0.000001363 22 1 0.000009884 -0.000002944 0.000001592 23 1 0.000004796 -0.000001817 0.000000658 24 8 0.000057258 -0.000015949 -0.000000841 25 6 -0.000018764 0.000005238 0.000001046 26 1 -0.000004337 0.000002812 -0.000001095 27 1 0.000007266 0.000001666 0.000006067 28 1 0.000006001 -0.000004991 -0.000003293 29 1 0.000000941 0.000000239 -0.000001593 30 1 -0.000000839 0.000000392 0.000000440 31 1 0.000021758 0.000002378 -0.000001497 32 1 0.000002660 0.000004125 -0.000006471 33 1 -0.000000670 -0.000000921 0.000001105 34 8 -0.000001307 -0.000022011 0.000018462 35 1 0.000004450 0.000010087 -0.000018148 36 8 -0.000007808 -0.000003115 0.000003887 37 1 0.000002473 0.000010553 -0.000001011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431219 RMS 0.000056667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453390 RMS 0.000033236 Search for a saddle point. Step number 62 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 32 33 36 38 39 41 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03853 0.00118 0.00138 0.00243 0.00313 Eigenvalues --- 0.00499 0.00622 0.00701 0.01294 0.01432 Eigenvalues --- 0.01522 0.01593 0.01722 0.01815 0.01908 Eigenvalues --- 0.02092 0.02179 0.02232 0.02321 0.02395 Eigenvalues --- 0.02559 0.02609 0.02658 0.02717 0.02857 Eigenvalues --- 0.02915 0.03141 0.03171 0.03637 0.03685 Eigenvalues --- 0.04027 0.04510 0.04847 0.06114 0.07353 Eigenvalues --- 0.07780 0.08356 0.08791 0.08855 0.09020 Eigenvalues --- 0.10176 0.10774 0.10834 0.11078 0.11558 Eigenvalues --- 0.11811 0.11843 0.12122 0.12355 0.12712 Eigenvalues --- 0.13648 0.14738 0.15928 0.17694 0.18216 Eigenvalues --- 0.18578 0.18794 0.19036 0.19176 0.19558 Eigenvalues --- 0.19656 0.20179 0.22169 0.23596 0.23980 Eigenvalues --- 0.25027 0.27123 0.27446 0.29439 0.29720 Eigenvalues --- 0.31378 0.32508 0.32666 0.33063 0.33183 Eigenvalues --- 0.33213 0.33484 0.34002 0.34522 0.34700 Eigenvalues --- 0.34713 0.34915 0.34963 0.35307 0.35315 Eigenvalues --- 0.35634 0.38168 0.38731 0.38983 0.39265 Eigenvalues --- 0.41287 0.42407 0.43360 0.43414 0.44038 Eigenvalues --- 0.44908 0.48006 0.48678 0.49476 0.49519 Eigenvalues --- 0.50594 0.61697 0.91660 1.04358 1.88299 Eigenvectors required to have negative eigenvalues: R20 R21 D12 D16 D8 1 -0.58732 0.50468 -0.21393 -0.20639 -0.20295 D50 D47 D49 D48 D7 1 0.18443 -0.18440 0.16367 -0.16364 0.15187 RFO step: Lambda0=9.544236929D-12 Lambda=-3.57772650D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124347 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85033 0.00000 0.00000 0.00001 0.00001 2.85034 R2 2.85382 -0.00001 0.00000 -0.00005 -0.00005 2.85377 R3 2.06636 0.00000 0.00000 0.00001 0.00001 2.06637 R4 2.05749 0.00000 0.00000 0.00000 0.00000 2.05750 R5 2.64375 0.00000 0.00000 0.00000 0.00000 2.64376 R6 2.64946 0.00000 0.00000 0.00001 0.00001 2.64946 R7 2.62060 0.00000 0.00000 0.00000 0.00000 2.62060 R8 2.04698 0.00000 0.00000 0.00000 0.00000 2.04698 R9 2.62772 0.00001 0.00000 -0.00001 -0.00001 2.62771 R10 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R11 2.63260 0.00001 0.00000 -0.00001 -0.00001 2.63259 R12 2.75567 0.00045 0.00000 0.00012 0.00012 2.75579 R13 2.61663 0.00000 0.00000 0.00001 0.00001 2.61664 R14 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R15 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 R16 2.32659 0.00005 0.00000 0.00002 0.00002 2.32661 R17 2.32646 0.00004 0.00000 -0.00001 -0.00001 2.32646 R18 2.78016 0.00000 0.00000 -0.00002 -0.00002 2.78014 R19 2.02090 -0.00001 0.00000 -0.00002 -0.00002 2.02087 R20 3.90446 -0.00000 0.00000 0.00016 0.00016 3.90462 R21 3.93149 -0.00000 0.00000 0.00032 0.00032 3.93181 R22 2.63424 0.00000 0.00000 0.00000 0.00000 2.63424 R23 2.65175 0.00000 0.00000 0.00001 0.00001 2.65176 R24 2.63572 0.00000 0.00000 -0.00000 -0.00000 2.63571 R25 2.04602 0.00000 0.00000 -0.00000 -0.00000 2.04602 R26 2.63402 -0.00000 0.00000 0.00000 0.00000 2.63402 R27 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 R28 2.64469 -0.00000 0.00000 0.00000 0.00000 2.64470 R29 2.58284 0.00000 0.00000 -0.00003 -0.00003 2.58282 R30 2.61369 0.00000 0.00000 -0.00001 -0.00001 2.61369 R31 2.04756 0.00000 0.00000 -0.00000 -0.00000 2.04756 R32 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R33 2.69638 -0.00000 0.00000 0.00001 0.00001 2.69639 R34 2.05496 0.00000 0.00000 -0.00000 -0.00000 2.05496 R35 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R36 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R37 4.20216 -0.00001 0.00000 0.00014 0.00014 4.20230 R38 1.82350 -0.00000 0.00000 -0.00003 -0.00003 1.82347 R39 1.82623 -0.00000 0.00000 0.00000 0.00000 1.82623 A1 1.99240 -0.00000 0.00000 0.00004 0.00004 1.99244 A2 1.89294 0.00000 0.00000 -0.00004 -0.00004 1.89290 A3 1.90533 0.00000 0.00000 -0.00001 -0.00001 1.90532 A4 1.88393 0.00000 0.00000 -0.00002 -0.00002 1.88391 A5 1.90150 0.00000 0.00000 0.00004 0.00004 1.90154 A6 1.88491 -0.00000 0.00000 -0.00002 -0.00002 1.88489 A7 2.10480 0.00000 0.00000 -0.00006 -0.00006 2.10475 A8 2.10746 -0.00000 0.00000 0.00005 0.00005 2.10752 A9 2.07074 0.00000 0.00000 -0.00000 -0.00000 2.07074 A10 2.11596 0.00000 0.00000 0.00001 0.00001 2.11597 A11 2.08773 -0.00000 0.00000 -0.00001 -0.00001 2.08772 A12 2.07950 0.00000 0.00000 0.00000 0.00000 2.07950 A13 2.07157 0.00000 0.00000 -0.00001 -0.00001 2.07156 A14 2.11504 -0.00000 0.00000 0.00001 0.00001 2.11504 A15 2.09657 -0.00000 0.00000 0.00000 0.00000 2.09657 A16 2.12118 -0.00001 0.00000 0.00001 0.00001 2.12119 A17 2.07991 0.00000 0.00000 -0.00000 -0.00000 2.07991 A18 2.08209 0.00000 0.00000 -0.00001 -0.00001 2.08208 A19 2.07594 0.00000 0.00000 0.00000 0.00000 2.07594 A20 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A21 2.11430 -0.00000 0.00000 -0.00000 -0.00000 2.11429 A22 2.11097 -0.00000 0.00000 -0.00001 -0.00001 2.11096 A23 2.06378 -0.00001 0.00000 0.00005 0.00005 2.06384 A24 2.10843 0.00001 0.00000 -0.00004 -0.00004 2.10839 A25 2.06738 0.00001 0.00000 -0.00001 -0.00001 2.06737 A26 2.06672 0.00001 0.00000 -0.00001 -0.00001 2.06671 A27 2.14908 -0.00001 0.00000 0.00002 0.00002 2.14910 A28 2.12867 -0.00000 0.00000 0.00006 0.00006 2.12873 A29 2.09452 0.00000 0.00000 -0.00002 -0.00002 2.09450 A30 1.60679 -0.00000 0.00000 0.00011 0.00011 1.60690 A31 1.64129 0.00000 0.00000 -0.00001 -0.00001 1.64128 A32 2.05990 -0.00000 0.00000 -0.00004 -0.00004 2.05986 A33 1.65292 -0.00000 0.00000 0.00007 0.00007 1.65298 A34 1.60248 0.00000 0.00000 -0.00000 -0.00000 1.60248 A35 1.46225 0.00000 0.00000 -0.00011 -0.00011 1.46214 A36 2.14146 0.00000 0.00000 0.00002 0.00002 2.14148 A37 2.09041 -0.00000 0.00000 -0.00003 -0.00003 2.09038 A38 2.05131 0.00000 0.00000 0.00001 0.00001 2.05132 A39 2.12493 -0.00000 0.00000 -0.00001 -0.00001 2.12492 A40 2.09648 0.00000 0.00000 0.00000 0.00000 2.09649 A41 2.06176 0.00000 0.00000 0.00001 0.00001 2.06176 A42 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A43 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A44 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A45 2.08258 0.00000 0.00000 0.00001 0.00001 2.08259 A46 2.17570 -0.00001 0.00000 -0.00001 -0.00001 2.17569 A47 2.02490 0.00001 0.00000 0.00000 0.00000 2.02490 A48 2.09725 -0.00000 0.00000 -0.00001 -0.00001 2.09724 A49 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A50 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A51 2.12062 0.00000 0.00000 -0.00000 -0.00000 2.12062 A52 2.08219 -0.00000 0.00000 -0.00001 -0.00001 2.08218 A53 2.08038 0.00000 0.00000 0.00002 0.00002 2.08039 A54 2.06314 -0.00001 0.00000 -0.00001 -0.00001 2.06313 A55 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 A56 1.94090 -0.00000 0.00000 -0.00001 -0.00001 1.94089 A57 1.94073 -0.00000 0.00000 -0.00000 -0.00000 1.94073 A58 1.91038 -0.00000 0.00000 0.00001 0.00001 1.91039 A59 1.91050 0.00000 0.00000 0.00000 0.00000 1.91050 A60 1.91214 0.00000 0.00000 0.00000 0.00000 1.91215 A61 1.77765 -0.00000 0.00000 -0.00010 -0.00010 1.77755 A62 1.78787 -0.00000 0.00000 -0.00017 -0.00017 1.78770 A63 1.53764 0.00000 0.00000 0.00005 0.00005 1.53769 A64 3.24808 -0.00000 0.00000 0.00010 0.00010 3.24818 A65 2.94050 -0.00000 0.00000 -0.00015 -0.00015 2.94035 D1 2.20442 0.00000 0.00000 0.00137 0.00137 2.20580 D2 -0.95784 0.00000 0.00000 0.00129 0.00129 -0.95655 D3 -1.97788 0.00000 0.00000 0.00135 0.00135 -1.97654 D4 1.14304 0.00000 0.00000 0.00127 0.00127 1.14431 D5 0.07188 0.00000 0.00000 0.00130 0.00130 0.07319 D6 -3.09038 0.00000 0.00000 0.00122 0.00122 -3.08916 D7 -3.03790 -0.00000 0.00000 -0.00047 -0.00047 -3.03836 D8 0.08876 -0.00000 0.00000 -0.00056 -0.00056 0.08821 D9 1.55499 0.00000 0.00000 -0.00062 -0.00062 1.55437 D10 -1.38551 0.00000 0.00000 -0.00047 -0.00047 -1.38599 D11 1.13938 -0.00000 0.00000 -0.00043 -0.00043 1.13895 D12 -2.01714 -0.00000 0.00000 -0.00052 -0.00052 -2.01766 D13 -0.55092 -0.00000 0.00000 -0.00058 -0.00058 -0.55151 D14 2.79176 -0.00000 0.00000 -0.00044 -0.00044 2.79133 D15 -0.90326 -0.00000 0.00000 -0.00042 -0.00042 -0.90368 D16 2.22340 -0.00000 0.00000 -0.00051 -0.00051 2.22289 D17 -2.59356 -0.00000 0.00000 -0.00058 -0.00058 -2.59414 D18 0.74912 0.00000 0.00000 -0.00043 -0.00043 0.74869 D19 3.12315 -0.00000 0.00000 -0.00006 -0.00006 3.12309 D20 -0.02113 -0.00000 0.00000 -0.00009 -0.00009 -0.02122 D21 0.00180 0.00000 0.00000 0.00002 0.00002 0.00182 D22 3.14070 -0.00000 0.00000 -0.00001 -0.00001 3.14069 D23 -3.12536 -0.00000 0.00000 0.00020 0.00020 -3.12516 D24 0.01371 -0.00000 0.00000 0.00009 0.00009 0.01380 D25 -0.00404 -0.00000 0.00000 0.00012 0.00012 -0.00392 D26 3.13503 -0.00000 0.00000 0.00001 0.00001 3.13504 D27 0.00126 -0.00000 0.00000 -0.00014 -0.00014 0.00112 D28 3.13924 0.00000 0.00000 -0.00002 -0.00002 3.13922 D29 -3.13765 0.00000 0.00000 -0.00012 -0.00012 -3.13776 D30 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D31 -0.00222 0.00000 0.00000 0.00014 0.00014 -0.00208 D32 3.13969 0.00000 0.00000 0.00013 0.00013 3.13982 D33 -3.14024 0.00000 0.00000 0.00002 0.00002 -3.14022 D34 0.00167 0.00000 0.00000 0.00001 0.00001 0.00168 D35 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D36 -3.13792 -0.00000 0.00000 -0.00011 -0.00011 -3.13802 D37 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D38 0.00335 -0.00000 0.00000 -0.00010 -0.00010 0.00326 D39 -0.00442 0.00000 0.00000 -0.00276 -0.00276 -0.00718 D40 3.13723 0.00000 0.00000 -0.00276 -0.00276 3.13446 D41 3.13748 0.00000 0.00000 -0.00277 -0.00277 3.13471 D42 -0.00405 0.00000 0.00000 -0.00277 -0.00277 -0.00682 D43 0.00314 0.00000 0.00000 -0.00013 -0.00013 0.00301 D44 -3.13587 0.00000 0.00000 -0.00002 -0.00002 -3.13589 D45 3.14106 0.00000 0.00000 -0.00003 -0.00003 3.14103 D46 0.00205 0.00000 0.00000 0.00009 0.00009 0.00213 D47 -0.01784 0.00001 0.00000 0.00082 0.00082 -0.01702 D48 3.12516 0.00001 0.00000 0.00082 0.00082 3.12598 D49 3.13840 0.00001 0.00000 0.00091 0.00091 3.13931 D50 -0.00178 0.00001 0.00000 0.00091 0.00091 -0.00087 D51 1.64701 0.00001 0.00000 0.00100 0.00100 1.64802 D52 -1.49316 0.00000 0.00000 0.00100 0.00100 -1.49217 D53 -1.69167 0.00001 0.00000 0.00083 0.00083 -1.69083 D54 1.45134 0.00000 0.00000 0.00083 0.00083 1.45217 D55 2.87082 -0.00001 0.00000 -0.00513 -0.00513 2.86568 D56 0.73612 -0.00001 0.00000 -0.00521 -0.00521 0.73091 D57 -1.31859 -0.00001 0.00000 -0.00516 -0.00516 -1.32375 D58 1.01662 -0.00000 0.00000 -0.00047 -0.00047 1.01615 D59 -3.13338 -0.00000 0.00000 -0.00041 -0.00041 -3.13379 D60 -3.13437 -0.00000 0.00000 -0.00004 -0.00004 -3.13441 D61 0.00219 -0.00000 0.00000 0.00005 0.00005 0.00223 D62 0.00584 0.00000 0.00000 -0.00003 -0.00003 0.00581 D63 -3.14079 0.00000 0.00000 0.00005 0.00005 -3.14074 D64 3.13292 -0.00000 0.00000 0.00004 0.00004 3.13296 D65 -0.00969 -0.00000 0.00000 -0.00003 -0.00003 -0.00972 D66 -0.00733 -0.00000 0.00000 0.00003 0.00003 -0.00729 D67 3.13324 -0.00000 0.00000 -0.00003 -0.00003 3.13321 D68 -0.00120 0.00000 0.00000 0.00002 0.00002 -0.00118 D69 3.13984 0.00000 0.00000 0.00007 0.00007 3.13992 D70 -3.13785 0.00000 0.00000 -0.00006 -0.00006 -3.13791 D71 0.00319 0.00000 0.00000 -0.00001 -0.00001 0.00318 D72 -0.00218 -0.00000 0.00000 -0.00001 -0.00001 -0.00219 D73 3.14023 0.00000 0.00000 0.00008 0.00008 3.14031 D74 3.13997 -0.00000 0.00000 -0.00006 -0.00006 3.13991 D75 -0.00081 0.00000 0.00000 0.00003 0.00003 -0.00077 D76 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D77 -3.13782 0.00000 0.00000 0.00001 0.00001 -3.13782 D78 3.14157 -0.00000 0.00000 -0.00008 -0.00008 3.14149 D79 0.00302 -0.00000 0.00000 -0.00007 -0.00007 0.00295 D80 0.00533 -0.00002 0.00000 -0.00073 -0.00073 0.00460 D81 -3.13547 -0.00001 0.00000 -0.00064 -0.00064 -3.13612 D82 0.00416 0.00000 0.00000 -0.00002 -0.00002 0.00415 D83 -3.13640 0.00000 0.00000 0.00005 0.00005 -3.13636 D84 -3.14054 0.00000 0.00000 -0.00002 -0.00002 -3.14056 D85 0.00208 0.00000 0.00000 0.00004 0.00004 0.00212 D86 3.13737 0.00002 0.00000 0.00062 0.00062 3.13799 D87 -1.07224 0.00002 0.00000 0.00063 0.00063 -1.07162 D88 1.06374 0.00002 0.00000 0.00062 0.00062 1.06437 D89 -2.10863 0.00001 0.00000 0.00047 0.00047 -2.10816 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000033 0.000300 YES Maximum Displacement 0.005646 0.001800 NO RMS Displacement 0.001243 0.001200 NO Predicted change in Energy=-1.788814D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040760 0.025713 -0.027510 2 6 0 0.069783 0.001867 1.480360 3 6 0 1.195611 0.452405 2.178049 4 6 0 1.228345 0.456748 3.564418 5 6 0 0.114063 0.000470 4.259934 6 6 0 -1.023441 -0.453797 3.596256 7 6 0 -1.038463 -0.448313 2.211682 8 1 0 -1.909444 -0.790091 1.664788 9 1 0 -1.875847 -0.799527 4.162859 10 7 0 0.138051 -0.001633 5.718036 11 8 0 1.153958 0.396222 6.288539 12 8 0 -0.858843 -0.401349 6.319749 13 1 0 2.098844 0.802751 4.102208 14 1 0 2.060961 0.802899 1.628796 15 6 0 -0.300885 -1.302279 -0.660177 16 6 0 -0.252452 -1.506776 -2.116276 17 6 0 0.090106 -0.491795 -3.008266 18 6 0 0.121566 -0.705409 -4.386211 19 6 0 -0.194370 -1.962777 -4.898139 20 6 0 -0.536786 -2.995122 -4.017428 21 6 0 -0.561118 -2.765752 -2.653692 22 1 0 -0.823779 -3.577951 -1.985416 23 1 0 -0.777817 -3.971004 -4.421869 24 8 0 -0.197209 -2.282675 -6.226940 25 6 0 0.151624 -1.266607 -7.166018 26 1 0 0.088378 -1.733004 -8.146319 27 1 0 -0.545877 -0.426490 -7.116834 28 1 0 1.170109 -0.906850 -6.998890 29 1 0 0.391473 0.111747 -5.040270 30 1 0 0.336731 0.495668 -2.639012 31 1 0 -0.575221 -2.132913 -0.045033 32 1 0 -0.709132 0.754242 -0.347817 33 1 0 1.009885 0.355232 -0.398534 34 8 0 -2.324707 -0.888319 -0.614245 35 1 0 -2.675713 -1.547860 -1.224910 36 8 0 1.615753 -2.075836 -0.421195 37 1 0 1.745870 -2.017539 0.534628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508337 0.000000 3 C 2.525913 1.399015 0.000000 4 C 3.807636 2.427443 1.386762 0.000000 5 C 4.288144 2.779927 2.389191 1.390525 0.000000 6 C 3.807116 2.424827 2.785086 2.429125 1.393105 7 C 2.530495 1.402036 2.409048 2.790600 2.392709 8 H 2.707896 2.139755 3.383578 3.874136 3.384428 9 H 4.681196 3.409327 3.865315 3.401819 2.146895 10 N 5.746434 4.238227 3.722377 2.457016 1.458301 11 O 6.424092 4.944647 4.111085 2.725809 2.313708 12 O 6.424902 4.944150 4.701420 3.561536 2.313189 13 H 4.679109 3.410658 2.154288 1.080141 2.146600 14 H 2.725543 2.151390 1.083216 2.135346 3.370044 15 C 1.510150 2.533790 3.657040 4.824927 5.106547 16 C 2.607191 3.913519 4.937257 6.190192 6.562178 17 C 3.025749 4.515737 5.386234 6.737618 7.284890 18 C 4.420334 5.909279 6.751565 8.110985 8.674915 19 C 5.266157 6.679435 7.605103 8.915890 9.371220 20 C 5.037703 6.290909 7.298670 8.515602 8.826771 21 C 3.879610 5.014792 6.065341 7.228526 7.477037 22 H 4.191327 5.062129 6.136460 7.161750 7.258721 23 H 5.996183 7.165085 8.186568 9.349356 9.588626 24 O 6.619533 8.043189 8.947874 10.266807 10.737046 25 C 7.255391 8.739313 9.558060 10.921151 11.496055 26 H 8.307251 9.781773 10.611059 11.968120 12.526800 27 H 7.127914 8.629848 9.497373 10.863569 11.403888 28 H 7.123569 8.598497 9.277092 10.651115 11.344583 29 H 5.025751 6.529485 7.270957 8.652169 9.305006 30 H 2.669906 4.157442 4.893222 6.267298 6.920278 31 H 2.244863 2.701878 3.842111 4.794511 4.853780 32 H 1.093475 2.124855 3.177916 4.375832 4.741012 33 H 1.088781 2.130470 2.585095 3.970267 4.757066 34 O 2.602912 3.303542 4.689040 5.647532 5.522243 35 H 3.359929 4.154262 5.528864 6.495982 6.345367 36 O 2.655580 3.212910 3.650288 4.738057 5.336581 37 H 2.719977 2.789565 3.017324 3.945827 4.540160 6 7 8 9 10 6 C 0.000000 7 C 1.384666 0.000000 8 H 2.151433 1.083750 0.000000 9 H 1.080354 2.152128 2.498316 0.000000 10 N 2.460785 3.725349 4.608983 2.666645 0.000000 11 O 3.565388 4.705392 5.671936 3.889480 1.231191 12 O 2.728967 4.112260 4.787855 2.417647 1.231108 13 H 3.403463 3.870651 4.954244 4.285924 2.665079 14 H 3.868297 3.392893 4.278205 4.948506 4.589852 15 C 4.399913 3.085588 2.873197 5.098524 6.524258 16 C 5.859711 4.524310 4.189953 6.524045 7.987139 17 C 6.697846 5.340732 5.091622 7.442091 8.740189 18 C 8.068094 6.704026 6.383319 8.779814 10.128740 19 C 8.667129 7.318173 6.883944 9.288822 10.800915 20 C 8.041352 6.748313 6.247714 8.575012 10.207626 21 C 6.679875 5.410199 4.936648 7.215257 8.843926 22 H 6.399630 5.239881 4.719620 6.828453 8.547417 23 H 8.759076 7.515404 6.960329 9.217456 10.927598 24 O 10.026097 8.676574 8.212120 10.628522 12.165443 25 C 10.856703 9.488266 9.080650 11.518345 12.946011 26 H 11.864257 10.498019 10.056749 12.499817 13.972131 27 H 10.723764 9.341538 8.894290 11.363955 12.860099 28 H 10.829313 9.482757 9.195465 11.570394 12.790807 29 H 8.769915 7.412773 7.146001 9.522014 10.761888 30 H 6.452140 5.129473 5.022068 7.269008 8.374188 31 H 4.034764 2.853986 2.550845 4.601729 6.185797 32 H 4.136890 2.847040 2.806473 4.911377 6.171194 33 H 4.554919 3.413890 3.753871 5.519713 6.188689 34 O 4.428366 3.135905 2.318638 4.798968 6.851947 35 H 5.212544 3.962292 3.084110 5.497986 7.649352 36 O 5.073093 4.077467 4.293190 5.902016 6.646509 37 H 4.414514 3.609361 4.018110 5.269198 5.789359 11 12 13 14 15 11 O 0.000000 12 O 2.165285 0.000000 13 H 2.416220 3.887834 0.000000 14 H 4.764582 5.655131 2.473702 0.000000 15 C 7.299735 7.059913 5.733250 3.905060 0.000000 16 C 8.731570 8.529725 7.037901 4.971122 1.471187 17 C 9.399518 9.376596 7.501314 5.202197 2.514613 18 C 10.780989 10.755057 8.845193 6.497428 3.797111 19 C 11.511935 11.345510 9.690884 7.438842 4.290446 20 C 10.980564 10.662487 9.343387 7.283756 3.767294 21 C 9.638624 9.284487 8.090229 6.160380 2.486680 22 H 9.389559 8.892008 8.049313 6.369938 2.684839 23 H 11.726776 11.319513 10.184489 8.213365 4.636797 24 O 12.870095 12.704194 11.021933 8.736858 5.653386 25 C 13.593925 13.551223 11.620965 9.234565 6.521657 26 H 14.629908 14.558079 12.668798 10.289547 7.508620 27 H 13.537737 13.440251 11.591915 9.208315 6.520387 28 H 13.351180 13.481777 11.270299 8.840465 6.519161 29 H 11.358003 11.440131 9.326173 6.909510 4.654465 30 H 8.965429 9.082590 6.974481 4.613193 2.748627 31 H 7.035676 6.602213 5.741808 4.286043 1.069400 32 H 6.902211 6.768622 5.262110 3.403349 2.119790 33 H 6.688750 7.014263 4.652180 2.327066 2.129300 34 O 7.835789 7.103956 6.683746 5.208219 2.066236 35 H 8.654349 7.844577 7.529937 6.008810 2.453374 36 O 7.165533 7.373457 5.383384 3.561994 2.080626 37 H 6.267703 6.547078 4.561387 3.041605 2.475552 16 17 18 19 20 16 C 0.000000 17 C 1.393979 0.000000 18 C 2.436121 1.394760 0.000000 19 C 2.819587 2.411708 1.393865 0.000000 20 C 2.431131 2.770929 2.410853 1.399512 0.000000 21 C 1.403250 2.391798 2.777174 2.411807 1.383104 22 H 2.152511 3.377242 3.861217 3.389528 2.133337 23 H 3.415287 3.854408 3.387370 2.144812 1.083520 24 O 4.183614 3.694545 2.444926 1.366768 2.346239 25 C 5.071573 4.229778 2.836049 2.397424 3.657225 26 H 6.043903 5.285848 3.898136 3.268550 4.362512 27 H 5.124324 4.158013 2.824815 2.721460 4.025453 28 H 5.120889 4.154967 2.822429 2.718444 4.020384 29 H 3.403527 2.141057 1.080919 2.160339 3.400074 30 H 2.151784 1.082708 2.131101 3.380781 3.853398 31 H 2.187756 3.452054 4.622673 4.870999 4.065071 32 H 2.906580 3.044565 4.373702 5.324716 5.249140 33 H 2.830408 2.893813 4.220858 5.202869 5.168507 34 O 2.633026 3.423433 4.499493 4.903523 4.383712 35 H 2.582328 3.456210 4.304454 4.452172 3.803647 36 O 2.585985 3.395544 4.453315 4.830357 4.290851 37 H 3.358788 4.197802 5.345531 5.769097 5.185306 21 22 23 24 25 21 C 0.000000 22 H 1.084090 0.000000 23 H 2.150823 2.468382 0.000000 24 O 3.624071 4.478935 2.538866 0.000000 25 C 4.807965 5.756072 3.963329 1.426866 0.000000 26 H 5.626487 6.495582 4.430628 2.016858 1.087436 27 H 5.039049 6.028299 4.458723 2.087798 1.093034 28 H 5.033230 6.020406 4.452470 2.087669 1.093009 29 H 3.857873 4.941947 4.291680 2.736418 2.544836 30 H 3.382782 4.285831 4.936797 4.569191 4.861447 31 H 2.684360 2.432077 4.751454 6.195263 7.210216 32 H 4.210621 4.632792 6.239436 6.636943 7.163281 33 H 4.158646 4.620654 6.172473 6.510449 7.011835 34 O 3.285475 3.371500 5.137491 6.162208 7.014346 35 H 2.827754 2.851192 4.437813 5.630563 6.585568 36 O 3.193555 3.264115 5.032517 6.085744 6.949184 37 H 4.005921 3.922830 5.895073 7.040217 7.899713 26 27 28 29 30 26 H 0.000000 27 H 1.780196 0.000000 28 H 1.780244 1.785852 0.000000 29 H 3.625261 2.341035 2.340940 0.000000 30 H 5.946352 4.656208 4.655117 2.432372 0.000000 31 H 8.138251 7.274827 7.273619 5.561060 3.803922 32 H 8.224296 6.873163 7.108272 4.862432 2.531849 33 H 8.077010 6.940248 6.721846 4.689076 2.343630 34 O 7.954157 6.757306 7.278583 5.288427 3.619165 35 H 7.455225 6.364624 6.967071 5.169033 3.905190 36 O 7.882128 7.226657 6.695610 5.255495 3.628670 37 H 8.842346 8.144226 7.636689 6.119455 4.286475 31 32 33 34 35 31 H 0.000000 32 H 2.906076 0.000000 33 H 2.971261 1.765446 0.000000 34 O 2.221197 2.319283 3.565453 0.000000 35 H 2.479206 3.152207 4.229455 0.964941 0.000000 36 O 2.223764 3.663307 2.505531 4.120035 4.397885 37 H 2.395158 3.806377 2.653772 4.377744 4.781941 36 37 36 O 0.000000 37 H 0.966399 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.220887 -0.474527 -0.747296 2 6 0 1.701242 -0.335636 -0.493645 3 6 0 2.500097 -1.468019 -0.301860 4 6 0 3.865966 -1.356906 -0.089346 5 6 0 4.437312 -0.089364 -0.067891 6 6 0 3.670924 1.058600 -0.256490 7 6 0 2.309070 0.927566 -0.469757 8 1 0 1.685216 1.800012 -0.625188 9 1 0 4.142569 2.030390 -0.237985 10 7 0 5.872374 0.039722 0.156997 11 8 0 6.533583 -0.984481 0.329169 12 8 0 6.364822 1.168016 0.165653 13 1 0 4.481590 -2.231645 0.060793 14 1 0 2.046743 -2.451693 -0.316430 15 6 0 -0.645278 0.331232 0.191353 16 6 0 -2.112581 0.224838 0.181821 17 6 0 -2.801664 -0.605569 -0.700658 18 6 0 -4.194169 -0.684797 -0.698090 19 6 0 -4.928351 0.080274 0.206622 20 6 0 -4.253416 0.916761 1.102942 21 6 0 -2.871912 0.981432 1.087411 22 1 0 -2.364938 1.630950 1.791935 23 1 0 -4.830119 1.506067 1.805898 24 8 0 -6.292203 0.082042 0.295830 25 6 0 -7.027244 -0.759309 -0.591745 26 1 0 -8.075728 -0.605246 -0.347899 27 1 0 -6.851577 -0.483102 -1.634614 28 1 0 -6.769568 -1.811103 -0.443415 29 1 0 -4.686068 -1.341477 -1.401789 30 1 0 -2.257382 -1.208435 -1.416595 31 1 0 -0.194171 0.993618 0.899424 32 1 0 0.011816 -0.141800 -1.767723 33 1 0 -0.057734 -1.524363 -0.672057 34 8 0 -0.586768 1.981198 -1.051030 35 1 0 -1.313977 2.514068 -0.707040 36 8 0 -0.489847 -1.040483 1.748030 37 1 0 0.464733 -1.084100 1.892256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1781797 0.0974701 0.0952063 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.5375670387 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.50D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000218 0.000005 -0.000003 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23604075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1608. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1638 248. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 841. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-14 for 2748 2740. Error on total polarization charges = 0.02542 SCF Done: E(RB3LYP) = -1012.37351303 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016474 0.000002299 0.000001255 2 6 0.000002283 -0.000005388 -0.000002770 3 6 -0.000006722 0.000011851 0.000000731 4 6 0.000004084 -0.000004347 -0.000009288 5 6 -0.000012478 0.000003544 -0.000401659 6 6 -0.000006802 0.000003093 -0.000010885 7 6 -0.000004539 -0.000007104 0.000006248 8 1 -0.000004914 0.000008311 -0.000009412 9 1 -0.000001326 -0.000005751 -0.000000882 10 7 0.000004209 0.000003021 0.000376409 11 8 0.000011692 0.000019064 0.000023447 12 8 -0.000020732 -0.000017551 0.000021985 13 1 -0.000004076 0.000004340 0.000000394 14 1 -0.000001318 0.000000871 0.000000776 15 6 0.000009799 -0.000000876 0.000004706 16 6 -0.000016301 0.000003948 -0.000000587 17 6 0.000009978 -0.000000060 -0.000001336 18 6 0.000007184 -0.000002057 0.000001600 19 6 -0.000024620 0.000005708 0.000002185 20 6 0.000000629 0.000001851 -0.000000799 21 6 -0.000000379 -0.000001740 -0.000000159 22 1 0.000008740 -0.000002459 0.000001540 23 1 0.000004885 -0.000001742 0.000000617 24 8 0.000048477 -0.000012458 -0.000003917 25 6 -0.000014325 0.000003640 0.000000088 26 1 -0.000003116 0.000002324 -0.000001094 27 1 0.000006404 0.000001222 0.000005248 28 1 0.000004932 -0.000004686 -0.000003423 29 1 0.000000235 0.000000416 -0.000000651 30 1 -0.000001284 0.000000536 0.000000557 31 1 0.000015255 -0.000003330 -0.000001449 32 1 0.000000349 0.000002550 -0.000005097 33 1 0.000000317 -0.000000926 0.000001206 34 8 0.000006470 -0.000018034 0.000009019 35 1 0.000000608 0.000002096 -0.000010694 36 8 -0.000012839 -0.000000196 0.000006802 37 1 0.000005716 0.000008016 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401659 RMS 0.000053018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000422023 RMS 0.000030821 Search for a saddle point. Step number 63 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 32 33 36 38 39 41 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03865 0.00108 0.00128 0.00243 0.00307 Eigenvalues --- 0.00448 0.00610 0.00680 0.01294 0.01434 Eigenvalues --- 0.01520 0.01593 0.01722 0.01815 0.01907 Eigenvalues --- 0.02092 0.02178 0.02232 0.02324 0.02394 Eigenvalues --- 0.02558 0.02609 0.02658 0.02717 0.02857 Eigenvalues --- 0.02909 0.03142 0.03173 0.03636 0.03681 Eigenvalues --- 0.04026 0.04512 0.04844 0.06115 0.07353 Eigenvalues --- 0.07777 0.08354 0.08791 0.08852 0.09020 Eigenvalues --- 0.10177 0.10774 0.10834 0.11078 0.11557 Eigenvalues --- 0.11811 0.11843 0.12122 0.12356 0.12712 Eigenvalues --- 0.13648 0.14738 0.15928 0.17694 0.18216 Eigenvalues --- 0.18578 0.18794 0.19036 0.19177 0.19558 Eigenvalues --- 0.19656 0.20179 0.22168 0.23596 0.23980 Eigenvalues --- 0.25023 0.27124 0.27445 0.29439 0.29721 Eigenvalues --- 0.31377 0.32508 0.32666 0.33063 0.33182 Eigenvalues --- 0.33213 0.33483 0.34002 0.34522 0.34700 Eigenvalues --- 0.34713 0.34915 0.34963 0.35307 0.35315 Eigenvalues --- 0.35634 0.38162 0.38731 0.38982 0.39265 Eigenvalues --- 0.41287 0.42398 0.43367 0.43415 0.44038 Eigenvalues --- 0.44897 0.48006 0.48666 0.49476 0.49519 Eigenvalues --- 0.50630 0.61697 0.91662 1.04355 1.87732 Eigenvectors required to have negative eigenvalues: R20 R21 D12 D16 D8 1 -0.58758 0.50473 -0.21452 -0.20688 -0.20317 D50 D47 D49 D48 D7 1 0.18564 -0.18278 0.16519 -0.16234 0.15154 RFO step: Lambda0=2.299063127D-10 Lambda=-2.53980039D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00094344 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85034 -0.00000 0.00000 -0.00000 -0.00000 2.85034 R2 2.85377 0.00000 0.00000 0.00000 0.00000 2.85377 R3 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06637 R4 2.05750 0.00000 0.00000 0.00001 0.00001 2.05751 R5 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64375 R6 2.64946 -0.00000 0.00000 0.00001 0.00001 2.64947 R7 2.62060 0.00000 0.00000 0.00001 0.00001 2.62061 R8 2.04698 0.00000 0.00000 0.00000 0.00000 2.04698 R9 2.62771 0.00001 0.00000 -0.00001 -0.00001 2.62770 R10 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R11 2.63259 0.00001 0.00000 -0.00001 -0.00001 2.63258 R12 2.75579 0.00042 0.00000 0.00006 0.00006 2.75585 R13 2.61664 -0.00000 0.00000 0.00000 0.00000 2.61664 R14 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R15 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R16 2.32661 0.00003 0.00000 -0.00001 -0.00001 2.32660 R17 2.32646 0.00003 0.00000 -0.00001 -0.00001 2.32645 R18 2.78014 0.00000 0.00000 -0.00002 -0.00002 2.78012 R19 2.02087 0.00000 0.00000 -0.00000 -0.00000 2.02087 R20 3.90462 -0.00001 0.00000 0.00016 0.00016 3.90477 R21 3.93181 -0.00000 0.00000 0.00017 0.00017 3.93198 R22 2.63424 0.00000 0.00000 0.00001 0.00001 2.63425 R23 2.65176 0.00000 0.00000 0.00001 0.00001 2.65177 R24 2.63571 -0.00000 0.00000 -0.00001 -0.00001 2.63570 R25 2.04602 0.00000 0.00000 -0.00000 -0.00000 2.04602 R26 2.63402 0.00000 0.00000 0.00001 0.00001 2.63403 R27 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 R28 2.64470 0.00000 0.00000 -0.00000 -0.00000 2.64469 R29 2.58282 0.00001 0.00000 -0.00000 -0.00000 2.58281 R30 2.61369 0.00000 0.00000 0.00000 0.00000 2.61369 R31 2.04756 0.00000 0.00000 -0.00000 -0.00000 2.04755 R32 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R33 2.69639 -0.00000 0.00000 0.00000 0.00000 2.69639 R34 2.05496 0.00000 0.00000 -0.00000 -0.00000 2.05495 R35 2.06553 -0.00000 0.00000 -0.00001 -0.00001 2.06553 R36 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R37 4.20230 -0.00001 0.00000 0.00001 0.00001 4.20232 R38 1.82347 0.00000 0.00000 -0.00002 -0.00002 1.82346 R39 1.82623 -0.00000 0.00000 0.00000 0.00000 1.82623 A1 1.99244 -0.00000 0.00000 -0.00001 -0.00001 1.99243 A2 1.89290 0.00000 0.00000 -0.00002 -0.00002 1.89289 A3 1.90532 0.00000 0.00000 0.00002 0.00002 1.90535 A4 1.88391 0.00000 0.00000 -0.00001 -0.00001 1.88390 A5 1.90154 -0.00000 0.00000 0.00000 0.00000 1.90154 A6 1.88489 -0.00000 0.00000 0.00001 0.00001 1.88491 A7 2.10475 0.00001 0.00000 0.00000 0.00000 2.10475 A8 2.10752 -0.00001 0.00000 -0.00001 -0.00001 2.10751 A9 2.07074 0.00000 0.00000 0.00001 0.00001 2.07075 A10 2.11597 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A11 2.08772 0.00000 0.00000 0.00001 0.00001 2.08773 A12 2.07950 -0.00000 0.00000 -0.00001 -0.00001 2.07949 A13 2.07156 0.00000 0.00000 -0.00001 -0.00001 2.07155 A14 2.11504 -0.00000 0.00000 0.00000 0.00000 2.11505 A15 2.09657 -0.00000 0.00000 0.00001 0.00001 2.09658 A16 2.12119 -0.00001 0.00000 0.00001 0.00001 2.12120 A17 2.07991 0.00000 0.00000 -0.00000 -0.00000 2.07991 A18 2.08208 0.00000 0.00000 -0.00001 -0.00001 2.08207 A19 2.07594 0.00000 0.00000 0.00000 0.00000 2.07594 A20 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A21 2.11429 -0.00000 0.00000 -0.00000 -0.00000 2.11429 A22 2.11096 0.00000 0.00000 -0.00001 -0.00001 2.11095 A23 2.06384 -0.00001 0.00000 0.00002 0.00002 2.06386 A24 2.10839 0.00001 0.00000 -0.00001 -0.00001 2.10837 A25 2.06737 0.00001 0.00000 -0.00000 -0.00000 2.06737 A26 2.06671 0.00001 0.00000 -0.00001 -0.00001 2.06670 A27 2.14910 -0.00001 0.00000 0.00002 0.00002 2.14911 A28 2.12873 -0.00000 0.00000 0.00000 0.00000 2.12873 A29 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A30 1.60690 0.00000 0.00000 0.00014 0.00014 1.60704 A31 1.64128 -0.00000 0.00000 0.00005 0.00005 1.64133 A32 2.05986 0.00000 0.00000 -0.00000 -0.00000 2.05986 A33 1.65298 -0.00001 0.00000 -0.00003 -0.00003 1.65296 A34 1.60248 0.00001 0.00000 0.00002 0.00002 1.60250 A35 1.46214 -0.00000 0.00000 -0.00012 -0.00012 1.46202 A36 2.14148 -0.00000 0.00000 0.00001 0.00001 2.14148 A37 2.09038 0.00000 0.00000 -0.00002 -0.00002 2.09037 A38 2.05132 0.00000 0.00000 0.00001 0.00001 2.05133 A39 2.12492 -0.00000 0.00000 -0.00001 -0.00001 2.12492 A40 2.09649 -0.00000 0.00000 0.00000 0.00000 2.09649 A41 2.06176 0.00000 0.00000 0.00001 0.00001 2.06177 A42 2.08965 0.00000 0.00000 0.00000 0.00000 2.08966 A43 2.08019 -0.00000 0.00000 -0.00000 -0.00000 2.08019 A44 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A45 2.08259 -0.00000 0.00000 0.00000 0.00000 2.08260 A46 2.17569 -0.00000 0.00000 -0.00001 -0.00001 2.17568 A47 2.02490 0.00000 0.00000 0.00001 0.00001 2.02491 A48 2.09724 0.00000 0.00000 -0.00000 -0.00000 2.09724 A49 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A50 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A51 2.12062 -0.00000 0.00000 -0.00001 -0.00001 2.12061 A52 2.08218 -0.00000 0.00000 -0.00001 -0.00001 2.08216 A53 2.08039 0.00000 0.00000 0.00002 0.00002 2.08041 A54 2.06313 -0.00001 0.00000 -0.00001 -0.00001 2.06312 A55 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 A56 1.94089 -0.00000 0.00000 -0.00000 -0.00000 1.94089 A57 1.94073 -0.00000 0.00000 -0.00000 -0.00000 1.94073 A58 1.91039 -0.00000 0.00000 0.00001 0.00001 1.91040 A59 1.91050 0.00000 0.00000 -0.00001 -0.00001 1.91049 A60 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A61 1.77755 0.00000 0.00000 0.00001 0.00001 1.77756 A62 1.78770 0.00000 0.00000 0.00006 0.00006 1.78776 A63 1.53769 0.00000 0.00000 0.00097 0.00097 1.53866 A64 3.24818 0.00000 0.00000 0.00019 0.00019 3.24837 A65 2.94035 -0.00000 0.00000 -0.00011 -0.00011 2.94024 D1 2.20580 -0.00000 0.00000 0.00044 0.00044 2.20623 D2 -0.95655 -0.00000 0.00000 0.00043 0.00043 -0.95611 D3 -1.97654 -0.00000 0.00000 0.00041 0.00041 -1.97613 D4 1.14431 -0.00000 0.00000 0.00040 0.00040 1.14471 D5 0.07319 0.00000 0.00000 0.00043 0.00043 0.07361 D6 -3.08916 -0.00000 0.00000 0.00042 0.00042 -3.08874 D7 -3.03836 -0.00001 0.00000 -0.00056 -0.00056 -3.03892 D8 0.08821 -0.00000 0.00000 -0.00056 -0.00056 0.08765 D9 1.55437 -0.00000 0.00000 -0.00062 -0.00062 1.55375 D10 -1.38599 0.00000 0.00000 -0.00051 -0.00051 -1.38649 D11 1.13895 -0.00001 0.00000 -0.00053 -0.00053 1.13843 D12 -2.01766 -0.00000 0.00000 -0.00052 -0.00052 -2.01819 D13 -0.55151 -0.00000 0.00000 -0.00058 -0.00058 -0.55209 D14 2.79133 -0.00000 0.00000 -0.00047 -0.00047 2.79086 D15 -0.90368 -0.00001 0.00000 -0.00054 -0.00054 -0.90422 D16 2.22289 -0.00000 0.00000 -0.00053 -0.00053 2.22235 D17 -2.59414 -0.00000 0.00000 -0.00059 -0.00059 -2.59473 D18 0.74869 0.00000 0.00000 -0.00048 -0.00048 0.74821 D19 3.12309 0.00000 0.00000 0.00007 0.00007 3.12316 D20 -0.02122 -0.00000 0.00000 0.00003 0.00003 -0.02119 D21 0.00182 0.00000 0.00000 0.00007 0.00007 0.00189 D22 3.14069 -0.00000 0.00000 0.00003 0.00003 3.14072 D23 -3.12516 -0.00000 0.00000 -0.00009 -0.00009 -3.12525 D24 0.01380 -0.00000 0.00000 -0.00016 -0.00016 0.01365 D25 -0.00392 -0.00000 0.00000 -0.00010 -0.00010 -0.00402 D26 3.13504 -0.00001 0.00000 -0.00016 -0.00016 3.13488 D27 0.00112 -0.00000 0.00000 0.00002 0.00002 0.00114 D28 3.13922 -0.00000 0.00000 -0.00001 -0.00001 3.13921 D29 -3.13776 0.00000 0.00000 0.00006 0.00006 -3.13770 D30 0.00033 0.00000 0.00000 0.00003 0.00003 0.00036 D31 -0.00208 -0.00000 0.00000 -0.00010 -0.00010 -0.00218 D32 3.13982 -0.00000 0.00000 -0.00011 -0.00011 3.13971 D33 -3.14022 0.00000 0.00000 -0.00007 -0.00007 -3.14029 D34 0.00168 0.00000 0.00000 -0.00008 -0.00008 0.00160 D35 0.00004 -0.00000 0.00000 0.00007 0.00007 0.00011 D36 -3.13802 -0.00000 0.00000 0.00007 0.00007 -3.13796 D37 3.14132 -0.00000 0.00000 0.00009 0.00009 3.14141 D38 0.00326 -0.00000 0.00000 0.00008 0.00008 0.00334 D39 -0.00718 0.00001 0.00000 0.00046 0.00046 -0.00672 D40 3.13446 0.00001 0.00000 0.00047 0.00047 3.13493 D41 3.13471 0.00001 0.00000 0.00045 0.00045 3.13516 D42 -0.00682 0.00001 0.00000 0.00045 0.00045 -0.00637 D43 0.00301 0.00000 0.00000 0.00003 0.00003 0.00304 D44 -3.13589 0.00001 0.00000 0.00009 0.00009 -3.13579 D45 3.14103 0.00000 0.00000 0.00003 0.00003 3.14106 D46 0.00213 0.00000 0.00000 0.00010 0.00010 0.00223 D47 -0.01702 0.00000 0.00000 0.00071 0.00071 -0.01631 D48 3.12598 0.00000 0.00000 0.00071 0.00071 3.12669 D49 3.13931 0.00000 0.00000 0.00071 0.00071 3.14001 D50 -0.00087 0.00000 0.00000 0.00071 0.00071 -0.00016 D51 1.64802 0.00001 0.00000 0.00086 0.00086 1.64887 D52 -1.49217 0.00000 0.00000 0.00086 0.00086 -1.49131 D53 -1.69083 0.00000 0.00000 0.00064 0.00064 -1.69020 D54 1.45217 0.00000 0.00000 0.00064 0.00064 1.45281 D55 2.86568 -0.00001 0.00000 -0.00410 -0.00410 2.86158 D56 0.73091 -0.00001 0.00000 -0.00412 -0.00412 0.72679 D57 -1.32375 -0.00001 0.00000 -0.00412 -0.00412 -1.32786 D58 1.01615 -0.00000 0.00000 -0.00223 -0.00223 1.01392 D59 -3.13379 -0.00001 0.00000 -0.00223 -0.00223 -3.13602 D60 -3.13441 0.00000 0.00000 -0.00002 -0.00002 -3.13443 D61 0.00223 0.00000 0.00000 0.00006 0.00006 0.00229 D62 0.00581 0.00000 0.00000 -0.00002 -0.00002 0.00578 D63 -3.14074 0.00000 0.00000 0.00006 0.00006 -3.14068 D64 3.13296 -0.00000 0.00000 0.00001 0.00001 3.13297 D65 -0.00972 -0.00000 0.00000 0.00001 0.00001 -0.00971 D66 -0.00729 -0.00000 0.00000 0.00001 0.00001 -0.00728 D67 3.13321 -0.00000 0.00000 0.00002 0.00002 3.13322 D68 -0.00118 0.00000 0.00000 0.00003 0.00003 -0.00115 D69 3.13992 -0.00000 0.00000 0.00007 0.00007 3.13999 D70 -3.13791 0.00000 0.00000 -0.00005 -0.00005 -3.13796 D71 0.00318 0.00000 0.00000 -0.00001 -0.00001 0.00318 D72 -0.00219 -0.00000 0.00000 -0.00002 -0.00002 -0.00220 D73 3.14031 0.00000 0.00000 0.00009 0.00009 3.14040 D74 3.13991 -0.00000 0.00000 -0.00006 -0.00006 3.13985 D75 -0.00077 0.00000 0.00000 0.00004 0.00004 -0.00073 D76 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D77 -3.13782 0.00000 0.00000 -0.00002 -0.00002 -3.13783 D78 3.14149 -0.00000 0.00000 -0.00009 -0.00009 3.14140 D79 0.00295 -0.00000 0.00000 -0.00011 -0.00011 0.00284 D80 0.00460 -0.00001 0.00000 -0.00094 -0.00094 0.00365 D81 -3.13612 -0.00001 0.00000 -0.00084 -0.00084 -3.13696 D82 0.00415 0.00000 0.00000 -0.00000 -0.00000 0.00415 D83 -3.13636 0.00000 0.00000 -0.00001 -0.00001 -3.13636 D84 -3.14056 0.00000 0.00000 0.00002 0.00002 -3.14054 D85 0.00212 0.00000 0.00000 0.00001 0.00001 0.00214 D86 3.13799 0.00002 0.00000 0.00107 0.00107 3.13906 D87 -1.07162 0.00002 0.00000 0.00107 0.00107 -1.07054 D88 1.06437 0.00001 0.00000 0.00108 0.00108 1.06544 D89 -2.10816 0.00000 0.00000 0.00195 0.00195 -2.10621 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.004371 0.001800 NO RMS Displacement 0.000943 0.001200 YES Predicted change in Energy=-1.268726D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041417 0.025528 -0.027451 2 6 0 0.070026 0.001823 1.480427 3 6 0 1.195505 0.452793 2.178398 4 6 0 1.227873 0.457188 3.564779 5 6 0 0.113583 0.000498 4.260003 6 6 0 -1.023612 -0.454123 3.596045 7 6 0 -1.038287 -0.448661 2.211468 8 1 0 -1.909066 -0.790634 1.664371 9 1 0 -1.876055 -0.800110 4.162437 10 7 0 0.137235 -0.001686 5.718144 11 8 0 1.152691 0.396933 6.288902 12 8 0 -0.859482 -0.402241 6.319583 13 1 0 2.098105 0.803518 4.102790 14 1 0 2.060894 0.803557 1.629373 15 6 0 -0.300197 -1.302496 -0.660070 16 6 0 -0.252063 -1.506960 -2.116172 17 6 0 0.090965 -0.492143 -3.008173 18 6 0 0.122148 -0.705743 -4.386121 19 6 0 -0.194584 -1.962915 -4.898049 20 6 0 -0.537492 -2.995090 -4.017331 21 6 0 -0.561526 -2.765748 -2.653583 22 1 0 -0.824580 -3.577802 -1.985285 23 1 0 -0.779154 -3.970814 -4.421774 24 8 0 -0.197660 -2.282787 -6.226854 25 6 0 0.150637 -1.266590 -7.165996 26 1 0 0.086213 -1.732682 -8.146365 27 1 0 -0.546470 -0.426206 -7.115862 28 1 0 1.169440 -0.907300 -6.999793 29 1 0 0.392504 0.111259 -5.040187 30 1 0 0.338256 0.495152 -2.638914 31 1 0 -0.574291 -2.133175 -0.044881 32 1 0 -0.708335 0.754084 -0.348016 33 1 0 1.010672 0.354918 -0.398269 34 8 0 -2.324205 -0.889084 -0.613692 35 1 0 -2.674722 -1.546209 -1.227223 36 8 0 1.616615 -2.075976 -0.421462 37 1 0 1.747774 -2.015780 0.534102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508336 0.000000 3 C 2.525914 1.399015 0.000000 4 C 3.807640 2.427445 1.386766 0.000000 5 C 4.288134 2.779917 2.389185 1.390519 0.000000 6 C 3.807109 2.424823 2.785086 2.429125 1.393102 7 C 2.530489 1.402039 2.409054 2.790608 2.392707 8 H 2.707908 2.139772 3.383592 3.874144 3.384420 9 H 4.681191 3.409326 3.865316 3.401818 2.146894 10 N 5.746458 4.238251 3.722404 2.457038 1.458335 11 O 6.424110 4.944665 4.111107 2.725827 2.313729 12 O 6.424908 4.944156 4.701433 3.561546 2.313207 13 H 4.679116 3.410661 2.154293 1.080141 2.146599 14 H 2.725560 2.151399 1.083218 2.135343 3.370035 15 C 1.510150 2.533779 3.657193 4.825021 5.106478 16 C 2.607183 3.913527 4.937551 6.190419 6.562144 17 C 3.025746 4.515747 5.386411 6.737765 7.284887 18 C 4.420326 5.909294 6.751830 8.111218 8.674924 19 C 5.266149 6.679459 7.605530 8.916262 9.371225 20 C 5.037699 6.290938 7.299194 8.516051 8.826760 21 C 3.879605 5.014813 6.065823 7.228921 7.477002 22 H 4.191307 5.062133 6.136994 7.162187 7.258650 23 H 5.996179 7.165119 8.187176 9.349888 9.588616 24 O 6.619522 8.043213 8.948327 10.267214 10.737058 25 C 7.255365 8.739336 9.558542 10.921601 11.496100 26 H 8.307230 9.781814 10.611671 11.968701 12.526876 27 H 7.127078 8.628990 9.496862 10.863000 11.402984 28 H 7.124336 8.599381 9.278455 10.652485 11.345569 29 H 5.025747 6.529501 7.271137 8.652338 9.305031 30 H 2.669906 4.157438 4.893175 6.267269 6.920275 31 H 2.244861 2.701837 3.842184 4.794520 4.853633 32 H 1.093473 2.124840 3.177759 4.375730 4.741020 33 H 1.088787 2.130491 2.585141 3.970313 4.757087 34 O 2.603145 3.303239 4.688791 5.647063 5.521509 35 H 3.359646 4.154685 5.529279 6.496701 6.346384 36 O 2.655713 3.213467 3.651202 4.739004 5.337318 37 H 2.719178 2.789460 3.017045 3.945994 4.540737 6 7 8 9 10 6 C 0.000000 7 C 1.384666 0.000000 8 H 2.151426 1.083750 0.000000 9 H 1.080355 2.152128 2.498302 0.000000 10 N 2.460806 3.725375 4.608997 2.666653 0.000000 11 O 3.565399 4.705411 5.671945 3.889482 1.231184 12 O 2.728972 4.112267 4.787846 2.417643 1.231104 13 H 3.403465 3.870661 4.954254 4.285923 2.665096 14 H 3.868299 3.392905 4.278229 4.948508 4.589872 15 C 4.399725 3.085375 2.872888 5.098264 6.524190 16 C 5.859452 4.524004 4.189426 6.523643 7.987109 17 C 6.697718 5.340575 5.091354 7.441886 8.740211 18 C 8.067903 6.703796 6.382906 8.779498 10.128776 19 C 8.666797 7.317788 6.883244 9.288265 10.800929 20 C 8.040915 6.747816 6.246806 8.574281 10.207605 21 C 6.679445 5.409705 4.935754 7.214559 8.843875 22 H 6.399080 5.239268 4.718517 6.827566 8.547310 23 H 8.758556 7.514826 6.959269 9.216575 10.927566 24 O 10.025744 8.676171 8.211386 10.627921 12.165465 25 C 10.856357 9.487853 9.079884 11.517746 12.946089 26 H 11.863836 10.497519 10.055801 12.499072 13.972242 27 H 10.722565 9.340314 8.892804 11.362554 12.859213 28 H 10.829895 9.483234 9.195572 11.570736 12.791853 29 H 8.769809 7.412636 7.145750 9.521831 10.761952 30 H 6.452172 5.129508 5.022147 7.269062 8.374227 31 H 4.034532 2.853767 2.550604 4.601432 6.185626 32 H 4.137001 2.847177 2.806708 4.911545 6.171261 33 H 4.554932 3.413897 3.753883 5.519721 6.188745 34 O 4.427484 3.135137 2.317672 4.797934 6.851153 35 H 5.213706 3.963221 3.085197 5.499361 7.650540 36 O 5.073615 4.077864 4.293394 5.902433 6.647255 37 H 4.415297 3.609924 4.018826 5.270181 5.790052 11 12 13 14 15 11 O 0.000000 12 O 2.165285 0.000000 13 H 2.416238 3.887846 0.000000 14 H 4.764598 5.655140 2.473697 0.000000 15 C 7.299805 7.059661 5.733409 3.905349 0.000000 16 C 8.731747 8.529438 7.038259 4.971656 1.471175 17 C 9.399645 9.376484 7.501543 5.202527 2.514611 18 C 10.781189 10.754897 8.845558 6.497914 3.797097 19 C 11.512250 11.345177 9.691475 7.439609 4.290428 20 C 10.980937 10.662004 9.344098 7.284681 3.767278 21 C 9.638939 9.284000 8.090852 6.161228 2.486664 22 H 9.389904 8.891357 8.050013 6.370872 2.684808 23 H 11.727227 11.318919 10.185336 8.214431 4.636782 24 O 12.870451 12.703839 11.022584 8.737670 5.653368 25 C 13.594326 13.550951 11.621683 9.235426 6.521626 26 H 14.630433 14.557749 12.669720 10.290623 7.508594 27 H 13.537075 13.439111 11.591555 9.208137 6.519646 28 H 13.352555 13.482484 11.271942 8.842185 6.519824 29 H 11.358159 11.440084 9.326432 6.909836 4.654456 30 H 8.965426 9.082651 6.974434 4.613119 2.748633 31 H 7.035675 6.601808 5.741868 4.286224 1.069399 32 H 6.902149 6.768811 5.261960 3.403108 2.119781 33 H 6.688811 7.014292 4.652234 2.327138 2.129304 34 O 7.835078 7.103008 6.683333 5.208211 2.066318 35 H 8.655462 7.845893 7.530613 6.008959 2.453453 36 O 7.166554 7.373881 5.384438 3.563007 2.080715 37 H 6.268416 6.547754 4.561437 3.040776 2.475682 16 17 18 19 20 16 C 0.000000 17 C 1.393983 0.000000 18 C 2.436114 1.394754 0.000000 19 C 2.819581 2.411709 1.393869 0.000000 20 C 2.431133 2.770939 2.410859 1.399512 0.000000 21 C 1.403256 2.391811 2.777179 2.411807 1.383106 22 H 2.152509 3.377250 3.861222 3.389535 2.133351 23 H 3.415290 3.854417 3.387375 2.144812 1.083519 24 O 4.183608 3.694539 2.444921 1.366766 2.346242 25 C 5.071554 4.229754 2.836029 2.397421 3.657229 26 H 6.043890 5.285828 3.898118 3.268549 4.362523 27 H 5.123632 4.157377 2.824300 2.721028 4.024939 28 H 5.121525 4.155538 2.822893 2.718863 4.020891 29 H 3.403522 2.141052 1.080919 2.160341 3.400078 30 H 2.151787 1.082708 2.131099 3.380784 3.853408 31 H 2.187744 3.452050 4.622657 4.870976 4.065047 32 H 2.906351 3.044404 4.373453 5.324361 5.248749 33 H 2.830597 2.893954 4.221072 5.203174 5.168847 34 O 2.633057 3.424054 4.499942 4.903480 4.383191 35 H 2.580901 3.454253 4.302035 4.449684 3.801541 36 O 2.586074 3.395175 4.453033 4.830431 4.291296 37 H 3.358898 4.196927 5.344853 5.769212 5.186234 21 22 23 24 25 21 C 0.000000 22 H 1.084090 0.000000 23 H 2.150825 2.468401 0.000000 24 O 3.624074 4.478951 2.538874 0.000000 25 C 4.807964 5.756085 3.963343 1.426869 0.000000 26 H 5.626495 6.495608 4.430651 2.016860 1.087435 27 H 5.038414 6.027663 4.458306 2.087797 1.093031 28 H 5.033847 6.021046 4.452900 2.087669 1.093010 29 H 3.857878 4.941952 4.291682 2.736407 2.544804 30 H 3.382794 4.285834 4.936806 4.569186 4.861420 31 H 2.684332 2.432028 4.751430 6.195242 7.210185 32 H 4.210274 4.632429 6.239005 6.636573 7.162807 33 H 4.158943 4.620937 6.172847 6.510757 7.012209 34 O 3.284823 3.370363 5.136705 6.162158 7.014274 35 H 2.826195 2.850449 4.435882 5.628027 6.582542 36 O 3.194128 3.265036 5.033153 6.085799 6.949312 37 H 4.007076 3.924822 5.896460 7.040350 7.899597 26 27 28 29 30 26 H 0.000000 27 H 1.780198 0.000000 28 H 1.780242 1.785853 0.000000 29 H 3.625227 2.340719 2.341185 0.000000 30 H 5.946325 4.655610 4.655642 2.432371 0.000000 31 H 8.138225 7.274152 7.274213 5.561049 3.803926 32 H 8.223719 6.871901 7.108613 4.862257 2.531919 33 H 8.077480 6.939806 6.722985 4.689233 2.343566 34 O 7.953800 6.756686 7.279298 5.289145 3.620267 35 H 7.451984 6.360812 6.964794 5.166602 3.903596 36 O 7.882519 7.226041 6.696284 5.255005 3.627947 37 H 8.842592 8.143233 7.636935 6.118312 4.284804 31 32 33 34 35 31 H 0.000000 32 H 2.906221 0.000000 33 H 2.971128 1.765458 0.000000 34 O 2.221150 2.319832 3.565859 0.000000 35 H 2.480781 3.151353 4.228898 0.964933 0.000000 36 O 2.223771 3.663336 2.505385 4.120162 4.398350 37 H 2.396036 3.805620 2.651951 4.378114 4.783433 36 37 36 O 0.000000 37 H 0.966399 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.220891 -0.475529 -0.746656 2 6 0 1.701264 -0.336224 -0.493344 3 6 0 2.500435 -1.468368 -0.301468 4 6 0 3.866312 -1.356864 -0.089182 5 6 0 4.437321 -0.089172 -0.068029 6 6 0 3.670631 1.058557 -0.256812 7 6 0 2.308782 0.927138 -0.469877 8 1 0 1.684722 1.799398 -0.625527 9 1 0 4.142040 2.030467 -0.238603 10 7 0 5.872395 0.040341 0.156760 11 8 0 6.533952 -0.983680 0.328623 12 8 0 6.364451 1.168800 0.165645 13 1 0 4.482183 -2.231417 0.061036 14 1 0 2.047336 -2.452166 -0.315745 15 6 0 -0.645238 0.330708 0.191617 16 6 0 -2.112549 0.224591 0.181943 17 6 0 -2.801652 -0.606599 -0.699786 18 6 0 -4.194167 -0.685556 -0.697346 19 6 0 -4.928345 0.080615 0.206445 20 6 0 -4.253394 0.917909 1.101997 21 6 0 -2.871872 0.982291 1.086623 22 1 0 -2.364867 1.632447 1.790537 23 1 0 -4.830095 1.508079 1.804229 24 8 0 -6.292206 0.082655 0.295493 25 6 0 -7.027297 -0.758706 -0.592035 26 1 0 -8.075832 -0.603578 -0.349086 27 1 0 -6.850608 -0.483396 -1.634965 28 1 0 -6.770629 -1.810613 -0.442753 29 1 0 -4.686084 -1.342918 -1.400395 30 1 0 -2.257371 -1.210361 -1.414968 31 1 0 -0.194091 0.993246 0.899518 32 1 0 0.011606 -0.143473 -1.767255 33 1 0 -0.057567 -1.525362 -0.670697 34 8 0 -0.586330 1.980496 -1.051121 35 1 0 -1.315918 2.511791 -0.709767 36 8 0 -0.490218 -1.040458 1.748939 37 1 0 0.464467 -1.085791 1.891939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1782142 0.0974707 0.0952051 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.5361481098 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.50D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000206 0.000002 -0.000005 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23570427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 683. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2006 1028. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 683. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-14 for 2744 2738. Error on total polarization charges = 0.02543 SCF Done: E(RB3LYP) = -1012.37351307 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015422 0.000000338 0.000001074 2 6 0.000001724 -0.000005303 -0.000001702 3 6 -0.000004378 0.000008983 0.000001643 4 6 0.000004411 -0.000004428 -0.000010147 5 6 -0.000012114 0.000004011 -0.000387093 6 6 -0.000006143 0.000000706 -0.000011428 7 6 -0.000007471 -0.000001474 0.000007805 8 1 -0.000002248 0.000001946 -0.000007762 9 1 -0.000000903 -0.000005537 -0.000001140 10 7 0.000000327 0.000004135 0.000358386 11 8 0.000014953 0.000019385 0.000026297 12 8 -0.000021190 -0.000016766 0.000023965 13 1 -0.000003964 0.000002894 0.000000019 14 1 -0.000002108 0.000001578 0.000000157 15 6 0.000012184 -0.000005312 0.000007124 16 6 -0.000013512 0.000002579 -0.000001784 17 6 0.000004304 0.000001427 -0.000001963 18 6 0.000005790 -0.000001628 0.000001096 19 6 -0.000016207 0.000003441 0.000000211 20 6 0.000001731 0.000001176 -0.000000977 21 6 0.000004856 -0.000002120 0.000000430 22 1 0.000009048 -0.000002729 0.000001262 23 1 0.000005570 -0.000001972 0.000000632 24 8 0.000035213 -0.000008358 -0.000000854 25 6 -0.000009589 0.000001808 -0.000000137 26 1 -0.000001192 0.000001560 -0.000000759 27 1 0.000004931 0.000000051 0.000003335 28 1 0.000004420 -0.000002761 -0.000001839 29 1 0.000000104 0.000000291 -0.000000344 30 1 -0.000001632 0.000000580 0.000000373 31 1 0.000013056 0.000000253 -0.000005518 32 1 -0.000001159 0.000001368 -0.000006242 33 1 -0.000001300 0.000001869 0.000001418 34 8 0.000004528 -0.000005106 0.000002375 35 1 0.000002517 -0.000002879 -0.000004009 36 8 -0.000013431 0.000003298 0.000005678 37 1 0.000004298 0.000002696 0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387093 RMS 0.000050669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408815 RMS 0.000029803 Search for a saddle point. Step number 64 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 32 33 36 38 39 41 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03875 0.00112 0.00125 0.00248 0.00315 Eigenvalues --- 0.00393 0.00609 0.00685 0.01294 0.01436 Eigenvalues --- 0.01521 0.01593 0.01722 0.01815 0.01907 Eigenvalues --- 0.02093 0.02178 0.02234 0.02327 0.02393 Eigenvalues --- 0.02557 0.02609 0.02658 0.02717 0.02856 Eigenvalues --- 0.02899 0.03142 0.03175 0.03635 0.03678 Eigenvalues --- 0.04028 0.04515 0.04844 0.06115 0.07354 Eigenvalues --- 0.07775 0.08352 0.08791 0.08851 0.09021 Eigenvalues --- 0.10178 0.10774 0.10834 0.11078 0.11557 Eigenvalues --- 0.11811 0.11843 0.12124 0.12358 0.12712 Eigenvalues --- 0.13648 0.14738 0.15930 0.17694 0.18216 Eigenvalues --- 0.18579 0.18795 0.19037 0.19177 0.19558 Eigenvalues --- 0.19656 0.20179 0.22166 0.23595 0.23980 Eigenvalues --- 0.25019 0.27124 0.27446 0.29439 0.29721 Eigenvalues --- 0.31377 0.32508 0.32668 0.33064 0.33182 Eigenvalues --- 0.33214 0.33483 0.34002 0.34522 0.34700 Eigenvalues --- 0.34713 0.34915 0.34963 0.35307 0.35315 Eigenvalues --- 0.35634 0.38158 0.38731 0.38983 0.39266 Eigenvalues --- 0.41287 0.42392 0.43373 0.43416 0.44039 Eigenvalues --- 0.44886 0.48006 0.48657 0.49476 0.49519 Eigenvalues --- 0.50665 0.61698 0.91664 1.04361 1.86962 Eigenvectors required to have negative eigenvalues: R20 R21 D12 D16 D8 1 -0.58803 0.50466 -0.21461 -0.20695 -0.20298 D50 D47 D49 D48 D7 1 0.18703 -0.18099 0.16695 -0.16090 0.15169 RFO step: Lambda0=4.304218440D-11 Lambda=-1.96794412D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079861 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85034 -0.00000 0.00000 0.00001 0.00001 2.85035 R2 2.85377 -0.00000 0.00000 -0.00002 -0.00002 2.85375 R3 2.06637 0.00000 0.00000 -0.00000 -0.00000 2.06636 R4 2.05751 0.00000 0.00000 0.00001 0.00001 2.05752 R5 2.64375 0.00000 0.00000 0.00000 0.00000 2.64376 R6 2.64947 0.00000 0.00000 0.00001 0.00001 2.64948 R7 2.62061 -0.00000 0.00000 0.00001 0.00001 2.62062 R8 2.04698 0.00000 0.00000 0.00000 0.00000 2.04699 R9 2.62770 0.00001 0.00000 -0.00002 -0.00002 2.62768 R10 2.04117 -0.00000 0.00000 0.00000 0.00000 2.04117 R11 2.63258 0.00001 0.00000 -0.00002 -0.00002 2.63256 R12 2.75585 0.00041 0.00000 0.00027 0.00027 2.75613 R13 2.61664 -0.00000 0.00000 0.00001 0.00001 2.61665 R14 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04158 R15 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R16 2.32660 0.00003 0.00000 -0.00001 -0.00001 2.32659 R17 2.32645 0.00003 0.00000 -0.00001 -0.00001 2.32644 R18 2.78012 0.00000 0.00000 -0.00001 -0.00001 2.78011 R19 2.02087 -0.00000 0.00000 -0.00003 -0.00003 2.02084 R20 3.90477 -0.00001 0.00000 0.00007 0.00007 3.90484 R21 3.93198 -0.00000 0.00000 0.00020 0.00020 3.93218 R22 2.63425 0.00000 0.00000 0.00001 0.00001 2.63425 R23 2.65177 0.00000 0.00000 0.00001 0.00001 2.65178 R24 2.63570 0.00000 0.00000 -0.00001 -0.00001 2.63570 R25 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R26 2.63403 0.00000 0.00000 0.00001 0.00001 2.63404 R27 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 R28 2.64469 -0.00000 0.00000 -0.00000 -0.00000 2.64469 R29 2.58281 0.00000 0.00000 -0.00002 -0.00002 2.58280 R30 2.61369 0.00000 0.00000 0.00000 0.00000 2.61369 R31 2.04755 0.00000 0.00000 -0.00000 -0.00000 2.04755 R32 2.04863 0.00000 0.00000 0.00000 0.00000 2.04864 R33 2.69639 -0.00000 0.00000 0.00000 0.00000 2.69640 R34 2.05495 0.00000 0.00000 -0.00000 -0.00000 2.05495 R35 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R36 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R37 4.20232 -0.00001 0.00000 0.00002 0.00002 4.20234 R38 1.82346 0.00000 0.00000 -0.00002 -0.00002 1.82344 R39 1.82623 -0.00000 0.00000 0.00000 0.00000 1.82623 A1 1.99243 -0.00000 0.00000 -0.00002 -0.00002 1.99241 A2 1.89289 0.00000 0.00000 0.00001 0.00001 1.89289 A3 1.90535 0.00000 0.00000 0.00000 0.00000 1.90535 A4 1.88390 0.00000 0.00000 -0.00002 -0.00002 1.88388 A5 1.90154 -0.00000 0.00000 0.00002 0.00002 1.90156 A6 1.88491 -0.00000 0.00000 0.00001 0.00001 1.88492 A7 2.10475 0.00000 0.00000 -0.00001 -0.00001 2.10474 A8 2.10751 -0.00000 0.00000 0.00001 0.00001 2.10751 A9 2.07075 0.00000 0.00000 0.00001 0.00001 2.07075 A10 2.11596 0.00000 0.00000 -0.00000 -0.00000 2.11596 A11 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08774 A12 2.07949 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A13 2.07155 0.00000 0.00000 -0.00002 -0.00002 2.07153 A14 2.11505 -0.00000 0.00000 0.00001 0.00001 2.11505 A15 2.09658 -0.00000 0.00000 0.00001 0.00001 2.09659 A16 2.12120 -0.00001 0.00000 0.00004 0.00004 2.12124 A17 2.07991 0.00000 0.00000 -0.00002 -0.00002 2.07989 A18 2.08207 0.00000 0.00000 -0.00002 -0.00002 2.08205 A19 2.07594 0.00000 0.00000 -0.00001 -0.00001 2.07593 A20 2.09294 -0.00000 0.00000 0.00001 0.00001 2.09295 A21 2.11429 -0.00000 0.00000 0.00000 0.00000 2.11430 A22 2.11095 0.00000 0.00000 -0.00001 -0.00001 2.11094 A23 2.06386 -0.00001 0.00000 0.00003 0.00003 2.06388 A24 2.10837 0.00001 0.00000 -0.00002 -0.00002 2.10836 A25 2.06737 0.00001 0.00000 -0.00001 -0.00001 2.06736 A26 2.06670 0.00001 0.00000 -0.00002 -0.00002 2.06668 A27 2.14911 -0.00002 0.00000 0.00003 0.00003 2.14915 A28 2.12873 -0.00000 0.00000 0.00004 0.00004 2.12878 A29 2.09450 0.00000 0.00000 -0.00001 -0.00001 2.09449 A30 1.60704 -0.00000 0.00000 0.00007 0.00007 1.60711 A31 1.64133 0.00000 0.00000 0.00003 0.00003 1.64135 A32 2.05986 -0.00000 0.00000 -0.00004 -0.00004 2.05983 A33 1.65296 -0.00000 0.00000 -0.00000 -0.00000 1.65296 A34 1.60250 0.00000 0.00000 0.00000 0.00000 1.60250 A35 1.46202 0.00000 0.00000 -0.00003 -0.00003 1.46199 A36 2.14148 0.00000 0.00000 0.00002 0.00002 2.14151 A37 2.09037 -0.00000 0.00000 -0.00003 -0.00003 2.09033 A38 2.05133 0.00000 0.00000 0.00001 0.00001 2.05134 A39 2.12492 -0.00000 0.00000 -0.00001 -0.00001 2.12491 A40 2.09649 0.00000 0.00000 0.00000 0.00000 2.09649 A41 2.06177 0.00000 0.00000 0.00001 0.00001 2.06178 A42 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A43 2.08019 -0.00000 0.00000 -0.00000 -0.00000 2.08019 A44 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A45 2.08260 -0.00000 0.00000 0.00001 0.00001 2.08260 A46 2.17568 -0.00000 0.00000 -0.00000 -0.00000 2.17568 A47 2.02491 0.00000 0.00000 -0.00000 -0.00000 2.02491 A48 2.09724 0.00000 0.00000 -0.00000 -0.00000 2.09723 A49 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A50 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A51 2.12061 -0.00000 0.00000 -0.00001 -0.00001 2.12060 A52 2.08216 -0.00000 0.00000 -0.00001 -0.00001 2.08215 A53 2.08041 0.00000 0.00000 0.00002 0.00002 2.08043 A54 2.06312 -0.00000 0.00000 0.00001 0.00001 2.06313 A55 1.84800 0.00000 0.00000 -0.00000 -0.00000 1.84800 A56 1.94089 -0.00000 0.00000 0.00000 0.00000 1.94089 A57 1.94073 -0.00000 0.00000 -0.00001 -0.00001 1.94072 A58 1.91040 -0.00000 0.00000 0.00000 0.00000 1.91040 A59 1.91049 0.00000 0.00000 0.00000 0.00000 1.91049 A60 1.91215 0.00000 0.00000 0.00001 0.00001 1.91216 A61 1.77756 -0.00000 0.00000 -0.00004 -0.00004 1.77752 A62 1.78776 0.00000 0.00000 0.00004 0.00004 1.78779 A63 1.53866 0.00000 0.00000 0.00068 0.00068 1.53934 A64 3.24837 -0.00000 0.00000 0.00010 0.00010 3.24846 A65 2.94024 -0.00000 0.00000 -0.00007 -0.00007 2.94017 D1 2.20623 -0.00000 0.00000 0.00035 0.00035 2.20658 D2 -0.95611 -0.00000 0.00000 0.00036 0.00036 -0.95576 D3 -1.97613 -0.00000 0.00000 0.00032 0.00032 -1.97581 D4 1.14471 -0.00000 0.00000 0.00033 0.00033 1.14503 D5 0.07361 -0.00000 0.00000 0.00034 0.00034 0.07395 D6 -3.08874 -0.00000 0.00000 0.00035 0.00035 -3.08839 D7 -3.03892 -0.00000 0.00000 -0.00035 -0.00035 -3.03928 D8 0.08765 0.00000 0.00000 -0.00040 -0.00040 0.08724 D9 1.55375 0.00000 0.00000 -0.00040 -0.00040 1.55335 D10 -1.38649 0.00000 0.00000 -0.00033 -0.00033 -1.38682 D11 1.13843 -0.00001 0.00000 -0.00034 -0.00034 1.13809 D12 -2.01819 -0.00000 0.00000 -0.00039 -0.00039 -2.01857 D13 -0.55209 -0.00000 0.00000 -0.00038 -0.00038 -0.55247 D14 2.79086 -0.00000 0.00000 -0.00031 -0.00031 2.79054 D15 -0.90422 -0.00000 0.00000 -0.00035 -0.00035 -0.90457 D16 2.22235 -0.00000 0.00000 -0.00040 -0.00040 2.22195 D17 -2.59473 -0.00000 0.00000 -0.00040 -0.00040 -2.59513 D18 0.74821 0.00000 0.00000 -0.00033 -0.00033 0.74788 D19 3.12316 -0.00000 0.00000 -0.00005 -0.00005 3.12311 D20 -0.02119 -0.00000 0.00000 -0.00007 -0.00007 -0.02126 D21 0.00189 0.00000 0.00000 -0.00006 -0.00006 0.00183 D22 3.14072 -0.00000 0.00000 -0.00007 -0.00007 3.14065 D23 -3.12525 -0.00000 0.00000 0.00001 0.00001 -3.12524 D24 0.01365 -0.00000 0.00000 0.00001 0.00001 0.01365 D25 -0.00402 -0.00000 0.00000 0.00002 0.00002 -0.00399 D26 3.13488 -0.00000 0.00000 0.00001 0.00001 3.13490 D27 0.00114 -0.00000 0.00000 0.00002 0.00002 0.00117 D28 3.13921 -0.00000 0.00000 0.00000 0.00000 3.13921 D29 -3.13770 0.00000 0.00000 0.00004 0.00004 -3.13766 D30 0.00036 0.00000 0.00000 0.00002 0.00002 0.00038 D31 -0.00218 0.00000 0.00000 0.00005 0.00005 -0.00213 D32 3.13971 0.00000 0.00000 0.00004 0.00004 3.13974 D33 -3.14029 0.00000 0.00000 0.00007 0.00007 -3.14022 D34 0.00160 0.00000 0.00000 0.00006 0.00006 0.00166 D35 0.00011 -0.00000 0.00000 -0.00008 -0.00008 0.00003 D36 -3.13796 -0.00000 0.00000 -0.00005 -0.00005 -3.13801 D37 3.14141 -0.00000 0.00000 -0.00007 -0.00007 3.14134 D38 0.00334 -0.00000 0.00000 -0.00004 -0.00004 0.00330 D39 -0.00672 0.00001 0.00000 0.00093 0.00093 -0.00579 D40 3.13493 0.00001 0.00000 0.00093 0.00093 3.13586 D41 3.13516 0.00001 0.00000 0.00092 0.00092 3.13608 D42 -0.00637 0.00001 0.00000 0.00092 0.00092 -0.00545 D43 0.00304 0.00000 0.00000 0.00004 0.00004 0.00308 D44 -3.13579 0.00000 0.00000 0.00005 0.00005 -3.13574 D45 3.14106 0.00000 0.00000 0.00002 0.00002 3.14108 D46 0.00223 0.00000 0.00000 0.00002 0.00002 0.00226 D47 -0.01631 0.00000 0.00000 0.00065 0.00065 -0.01566 D48 3.12669 0.00000 0.00000 0.00062 0.00062 3.12731 D49 3.14001 -0.00000 0.00000 0.00070 0.00070 3.14072 D50 -0.00016 -0.00000 0.00000 0.00067 0.00067 0.00051 D51 1.64887 -0.00000 0.00000 0.00074 0.00074 1.64961 D52 -1.49131 -0.00000 0.00000 0.00071 0.00071 -1.49060 D53 -1.69020 -0.00000 0.00000 0.00062 0.00062 -1.68958 D54 1.45281 -0.00000 0.00000 0.00059 0.00059 1.45340 D55 2.86158 -0.00000 0.00000 -0.00385 -0.00385 2.85773 D56 0.72679 -0.00000 0.00000 -0.00391 -0.00391 0.72289 D57 -1.32786 -0.00000 0.00000 -0.00387 -0.00387 -1.33173 D58 1.01392 0.00000 0.00000 -0.00157 -0.00157 1.01235 D59 -3.13602 0.00000 0.00000 -0.00152 -0.00152 -3.13754 D60 -3.13443 0.00000 0.00000 -0.00004 -0.00004 -3.13446 D61 0.00229 -0.00000 0.00000 0.00003 0.00003 0.00233 D62 0.00578 0.00000 0.00000 -0.00000 -0.00000 0.00578 D63 -3.14068 0.00000 0.00000 0.00006 0.00006 -3.14062 D64 3.13297 -0.00000 0.00000 0.00002 0.00002 3.13299 D65 -0.00971 -0.00000 0.00000 -0.00001 -0.00001 -0.00972 D66 -0.00728 -0.00000 0.00000 -0.00001 -0.00001 -0.00729 D67 3.13322 -0.00000 0.00000 -0.00004 -0.00004 3.13319 D68 -0.00115 0.00000 0.00000 0.00002 0.00002 -0.00113 D69 3.13999 -0.00000 0.00000 0.00006 0.00006 3.14005 D70 -3.13796 0.00000 0.00000 -0.00005 -0.00005 -3.13801 D71 0.00318 0.00000 0.00000 -0.00001 -0.00001 0.00317 D72 -0.00220 -0.00000 0.00000 -0.00002 -0.00002 -0.00222 D73 3.14040 -0.00000 0.00000 0.00005 0.00005 3.14044 D74 3.13985 -0.00000 0.00000 -0.00006 -0.00006 3.13979 D75 -0.00073 0.00000 0.00000 0.00001 0.00001 -0.00072 D76 0.00073 0.00000 0.00000 0.00001 0.00001 0.00074 D77 -3.13783 0.00000 0.00000 0.00001 0.00001 -3.13783 D78 3.14140 -0.00000 0.00000 -0.00006 -0.00006 3.14134 D79 0.00284 -0.00000 0.00000 -0.00006 -0.00006 0.00278 D80 0.00365 -0.00001 0.00000 -0.00056 -0.00056 0.00310 D81 -3.13696 -0.00001 0.00000 -0.00049 -0.00049 -3.13745 D82 0.00415 0.00000 0.00000 0.00001 0.00001 0.00415 D83 -3.13636 0.00000 0.00000 0.00004 0.00004 -3.13633 D84 -3.14054 0.00000 0.00000 0.00001 0.00001 -3.14053 D85 0.00214 0.00000 0.00000 0.00004 0.00004 0.00217 D86 3.13906 0.00001 0.00000 0.00071 0.00071 3.13977 D87 -1.07054 0.00001 0.00000 0.00071 0.00071 -1.06983 D88 1.06544 0.00001 0.00000 0.00072 0.00072 1.06616 D89 -2.10621 0.00000 0.00000 0.00137 0.00137 -2.10484 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004302 0.001800 NO RMS Displacement 0.000799 0.001200 YES Predicted change in Energy=-9.837525D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041784 0.025418 -0.027369 2 6 0 0.070165 0.001710 1.480519 3 6 0 1.195397 0.453053 2.178651 4 6 0 1.227543 0.457509 3.565043 5 6 0 0.113291 0.000475 4.260074 6 6 0 -1.023630 -0.454598 3.595978 7 6 0 -1.038106 -0.449155 2.211394 8 1 0 -1.908697 -0.791432 1.664189 9 1 0 -1.876027 -0.800890 4.162254 10 7 0 0.136690 -0.001610 5.718364 11 8 0 1.151536 0.398340 6.289265 12 8 0 -0.859623 -0.403415 6.319625 13 1 0 2.097581 0.804126 4.103186 14 1 0 2.060773 0.804048 1.629751 15 6 0 -0.299759 -1.302601 -0.660008 16 6 0 -0.251858 -1.507030 -2.116118 17 6 0 0.091613 -0.492372 -3.008135 18 6 0 0.122591 -0.705987 -4.386083 19 6 0 -0.194823 -1.962998 -4.897993 20 6 0 -0.538180 -2.995010 -4.017260 21 6 0 -0.561991 -2.765667 -2.653509 22 1 0 -0.825366 -3.577592 -1.985178 23 1 0 -0.780366 -3.970609 -4.421694 24 8 0 -0.198100 -2.282874 -6.226787 25 6 0 0.150041 -1.266682 -7.165996 26 1 0 0.084753 -1.732585 -8.146397 27 1 0 -0.546644 -0.425987 -7.115263 28 1 0 1.169122 -0.907895 -7.000406 29 1 0 0.393360 0.110865 -5.040164 30 1 0 0.339480 0.494780 -2.638880 31 1 0 -0.573592 -2.133349 -0.044824 32 1 0 -0.707929 0.753962 -0.348053 33 1 0 1.011101 0.354805 -0.398043 34 8 0 -2.323882 -0.889622 -0.613241 35 1 0 -2.673913 -1.544436 -1.229499 36 8 0 1.617265 -2.075947 -0.421735 37 1 0 1.749167 -2.014452 0.533645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508342 0.000000 3 C 2.525909 1.399015 0.000000 4 C 3.807644 2.427450 1.386772 0.000000 5 C 4.288112 2.779890 2.389164 1.390507 0.000000 6 C 3.807120 2.424824 2.785089 2.429131 1.393091 7 C 2.530502 1.402042 2.409063 2.790622 2.392692 8 H 2.707950 2.139792 3.383609 3.874158 3.384401 9 H 4.681210 3.409331 3.865320 3.401820 2.146891 10 N 5.746581 4.238369 3.722519 2.457141 1.458479 11 O 6.424211 4.944766 4.111212 2.725925 2.313842 12 O 6.425011 4.944247 4.701522 3.561625 2.313317 13 H 4.679121 3.410669 2.154304 1.080142 2.146596 14 H 2.725551 2.151403 1.083219 2.135349 3.370017 15 C 1.510139 2.533758 3.657294 4.825111 5.106450 16 C 2.607200 3.913540 4.937764 6.190608 6.562144 17 C 3.025814 4.515815 5.386549 6.737898 7.284932 18 C 4.420392 5.909365 6.752037 8.111414 8.674976 19 C 5.266191 6.679500 7.605847 8.916555 9.371252 20 C 5.037716 6.290946 7.299572 8.516395 8.826756 21 C 3.879602 5.014797 6.066163 7.229224 7.476977 22 H 4.191258 5.062059 6.137349 7.162501 7.258568 23 H 5.996187 7.165113 8.187611 9.350288 9.588599 24 O 6.619557 8.043249 8.948660 10.267526 10.737081 25 C 7.255428 8.739418 9.558906 10.921952 11.496179 26 H 8.307288 9.781897 10.612123 11.969140 12.526965 27 H 7.126588 8.628491 9.496539 10.862654 11.402442 28 H 7.124971 8.600069 9.279438 10.653471 11.346292 29 H 5.025835 6.529600 7.271289 8.652491 9.305109 30 H 2.670003 4.157535 4.893152 6.267272 6.920338 31 H 2.244831 2.701772 3.842217 4.794556 4.853572 32 H 1.093473 2.124850 3.177645 4.375643 4.740990 33 H 1.088793 2.130500 2.585144 3.970320 4.757066 34 O 2.603252 3.302994 4.688578 5.646719 5.520986 35 H 3.359251 4.155085 5.529647 6.497443 6.347493 36 O 2.655824 3.213837 3.651824 4.739692 5.337865 37 H 2.718633 2.789360 3.016834 3.946145 4.541178 6 7 8 9 10 6 C 0.000000 7 C 1.384670 0.000000 8 H 2.151420 1.083751 0.000000 9 H 1.080356 2.152135 2.498296 0.000000 10 N 2.460908 3.725492 4.609096 2.666713 0.000000 11 O 3.565480 4.705509 5.672029 3.889533 1.231178 12 O 2.729061 4.112361 4.787922 2.417708 1.231098 13 H 3.403469 3.870675 4.954268 4.285922 2.665164 14 H 3.868304 3.392915 4.278251 4.948514 4.589982 15 C 4.399604 3.085203 2.872607 5.098093 6.524316 16 C 5.859290 4.523786 4.189023 6.523382 7.987263 17 C 6.697723 5.340562 5.091295 7.441859 8.740404 18 C 8.067856 6.703721 6.382729 8.779382 10.128978 19 C 8.666587 7.317529 6.882745 9.287897 10.801111 20 C 8.040569 6.747402 6.246034 8.573707 10.207756 21 C 6.679089 5.409269 4.934951 7.213991 8.844005 22 H 6.398570 5.238663 4.717433 6.826777 8.547384 23 H 8.758114 7.514314 6.958324 9.215843 10.927705 24 O 10.025507 8.675888 8.210850 10.627507 12.165644 25 C 10.856199 9.487649 9.079451 11.517429 12.946325 26 H 11.863605 10.497230 10.055209 12.498625 13.972494 27 H 10.721894 9.339625 8.891992 11.361787 12.858812 28 H 10.830374 9.483647 9.195747 11.571058 12.792748 29 H 8.769866 7.412678 7.145765 9.521865 10.762177 30 H 6.452351 5.129709 5.022455 7.269296 8.374429 31 H 4.034374 2.853559 2.550289 4.601227 6.185722 32 H 4.137108 2.847327 2.806992 4.911709 6.171360 33 H 4.554938 3.413907 3.753916 5.519733 6.188866 34 O 4.426898 3.134612 2.317047 4.797270 6.850709 35 H 5.215017 3.964246 3.086422 5.500953 7.651968 36 O 5.073964 4.078090 4.293422 5.902696 6.647992 37 H 4.415816 3.610248 4.019189 5.270823 5.790763 11 12 13 14 15 11 O 0.000000 12 O 2.165293 0.000000 13 H 2.416320 3.887905 0.000000 14 H 4.764701 5.655227 2.473709 0.000000 15 C 7.300127 7.059551 5.733547 3.905519 0.000000 16 C 8.732148 8.529308 7.038540 4.972009 1.471170 17 C 9.399917 9.376559 7.501713 5.202718 2.514625 18 C 10.781526 10.754927 8.845830 6.498231 3.797099 19 C 11.512747 11.345008 9.691921 7.440142 4.290414 20 C 10.981550 10.661655 9.344641 7.285337 3.767258 21 C 9.639519 9.283639 8.091333 6.161824 2.486639 22 H 9.390558 8.890800 8.050543 6.371520 2.684757 23 H 11.727941 11.318440 10.185983 8.215194 4.636758 24 O 12.870974 12.703638 11.023070 8.738237 5.653344 25 C 13.594827 13.550890 11.622204 9.236015 6.521617 26 H 14.631036 14.557621 12.670385 10.291367 7.508579 27 H 13.536791 13.438552 11.591321 9.207979 6.519181 28 H 13.353723 13.483083 11.273102 8.843382 6.520280 29 H 11.358408 11.440247 9.326619 6.910031 4.654467 30 H 8.965518 9.082919 6.974387 4.612993 2.748662 31 H 7.036064 6.601568 5.741943 4.286301 1.069381 32 H 6.902033 6.769081 5.261837 3.402929 2.119757 33 H 6.688924 7.014383 4.652246 2.327140 2.129313 34 O 7.834665 7.102470 6.683023 5.208141 2.066353 35 H 8.656804 7.847474 7.531296 6.008988 2.453448 36 O 7.167741 7.374162 5.385205 3.563659 2.080822 37 H 6.269441 6.548190 4.561513 3.040146 2.475810 16 17 18 19 20 16 C 0.000000 17 C 1.393986 0.000000 18 C 2.436108 1.394751 0.000000 19 C 2.819573 2.411712 1.393873 0.000000 20 C 2.431133 2.770952 2.410866 1.399512 0.000000 21 C 1.403260 2.391825 2.777183 2.411804 1.383107 22 H 2.152506 3.377258 3.861228 3.389541 2.133362 23 H 3.415293 3.854430 3.387382 2.144812 1.083519 24 O 4.183590 3.694530 2.444915 1.366757 2.346231 25 C 5.071544 4.229749 2.836027 2.397420 3.657226 26 H 6.043877 5.285822 3.898115 3.268544 4.362515 27 H 5.123184 4.156956 2.823952 2.720748 4.024621 28 H 5.121955 4.155950 2.823240 2.719142 4.021205 29 H 3.403518 2.141049 1.080919 2.160343 3.400082 30 H 2.151792 1.082708 2.131103 3.380791 3.853422 31 H 2.187703 3.452030 4.622613 4.870907 4.064968 32 H 2.906224 3.044446 4.373431 5.324200 5.248494 33 H 2.830773 2.894088 4.221278 5.203462 5.169165 34 O 2.633081 3.424608 4.500366 4.903482 4.382778 35 H 2.579504 3.452320 4.299703 4.447351 3.799623 36 O 2.586160 3.394819 4.452740 4.830457 4.291670 37 H 3.358991 4.196238 5.344300 5.769267 5.186925 21 22 23 24 25 21 C 0.000000 22 H 1.084091 0.000000 23 H 2.150826 2.468420 0.000000 24 O 3.624062 4.478951 2.538867 0.000000 25 C 4.807961 5.756092 3.963341 1.426871 0.000000 26 H 5.626487 6.495613 4.430643 2.016861 1.087435 27 H 5.038015 6.027277 4.458058 2.087798 1.093029 28 H 5.034242 6.021443 4.453142 2.087666 1.093011 29 H 3.857882 4.941957 4.291686 2.736400 2.544799 30 H 3.382807 4.285838 4.936819 4.569183 4.861421 31 H 2.684250 2.431913 4.751344 6.195161 7.210121 32 H 4.210013 4.632097 6.238699 6.636400 7.162643 33 H 4.159217 4.621185 6.173194 6.511050 7.012548 34 O 3.284281 3.369413 5.136072 6.162143 7.014348 35 H 2.824787 2.849895 4.434179 5.625640 6.579807 36 O 3.194635 3.265844 5.033692 6.085804 6.949296 37 H 4.007958 3.926333 5.897497 7.040407 7.899420 26 27 28 29 30 26 H 0.000000 27 H 1.780196 0.000000 28 H 1.780242 1.785856 0.000000 29 H 3.625221 2.340482 2.341416 0.000000 30 H 5.946325 4.655216 4.656041 2.432377 0.000000 31 H 8.138152 7.273714 7.274538 5.561017 3.803931 32 H 8.223468 6.871203 7.109071 4.862337 2.532218 33 H 8.077890 6.939543 6.723881 4.689392 2.343505 34 O 7.953651 6.756466 7.279924 5.289804 3.621227 35 H 7.449102 6.357548 6.962576 5.164237 3.901960 36 O 7.882697 7.225524 6.696574 5.254520 3.627273 37 H 8.842672 8.142467 7.636940 6.117396 4.283501 31 32 33 34 35 31 H 0.000000 32 H 2.906296 0.000000 33 H 2.971013 1.765471 0.000000 34 O 2.221142 2.320129 3.566094 0.000000 35 H 2.482261 3.150344 4.228210 0.964923 0.000000 36 O 2.223783 3.663379 2.505305 4.120278 4.398772 37 H 2.396658 3.805106 2.650691 4.378393 4.784687 36 37 36 O 0.000000 37 H 0.966400 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.220914 -0.476313 -0.746148 2 6 0 1.701286 -0.336669 -0.492984 3 6 0 2.500664 -1.468629 -0.300877 4 6 0 3.866553 -1.356841 -0.088779 5 6 0 4.437321 -0.089047 -0.068032 6 6 0 3.670433 1.058511 -0.256969 7 6 0 2.308583 0.926810 -0.469881 8 1 0 1.684376 1.798936 -0.625692 9 1 0 4.141681 2.030505 -0.239021 10 7 0 5.872548 0.040782 0.156532 11 8 0 6.534453 -0.983149 0.327551 12 8 0 6.364227 1.169393 0.166055 13 1 0 4.482592 -2.231246 0.061618 14 1 0 2.047723 -2.452506 -0.314804 15 6 0 -0.645243 0.330385 0.191684 16 6 0 -2.112562 0.224466 0.181910 17 6 0 -2.801686 -0.607545 -0.699034 18 6 0 -4.194210 -0.686303 -0.696648 19 6 0 -4.928374 0.080925 0.206263 20 6 0 -4.253402 0.919052 1.101020 21 6 0 -2.871869 0.983216 1.085730 22 1 0 -2.364827 1.633999 1.789039 23 1 0 -4.830095 1.510036 1.802573 24 8 0 -6.292231 0.083206 0.295205 25 6 0 -7.027384 -0.758511 -0.591939 26 1 0 -8.075946 -0.602548 -0.349644 27 1 0 -6.850019 -0.484235 -1.635024 28 1 0 -6.771409 -1.810435 -0.441586 29 1 0 -4.686148 -1.344364 -1.399028 30 1 0 -2.257409 -1.212169 -1.413491 31 1 0 -0.194113 0.993109 0.899396 32 1 0 0.011530 -0.144869 -1.766926 33 1 0 -0.057409 -1.526142 -0.669555 34 8 0 -0.586000 1.979806 -1.051584 35 1 0 -1.317853 2.509595 -0.712777 36 8 0 -0.490557 -1.040193 1.749699 37 1 0 0.464195 -1.086691 1.891885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1782731 0.0974694 0.0952019 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.5277541680 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.49D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000222 0.000002 -0.000004 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23587248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 341. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2100 837. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 341. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-14 for 2747 2739. Error on total polarization charges = 0.02543 SCF Done: E(RB3LYP) = -1012.37351305 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007768 0.000001499 0.000003345 2 6 0.000001373 -0.000004304 -0.000002875 3 6 -0.000004021 0.000007217 0.000002165 4 6 0.000002656 -0.000000638 -0.000009263 5 6 -0.000010466 0.000002225 -0.000322685 6 6 -0.000005946 -0.000000320 -0.000010640 7 6 -0.000006512 -0.000000525 0.000006363 8 1 -0.000001962 0.000002291 -0.000005827 9 1 -0.000001279 -0.000004213 -0.000001105 10 7 0.000000818 0.000001916 0.000301833 11 8 0.000008303 0.000015136 0.000020485 12 8 -0.000015461 -0.000011959 0.000018724 13 1 -0.000004325 0.000003549 0.000000061 14 1 -0.000002882 0.000002476 0.000000625 15 6 0.000010110 0.000000992 -0.000001541 16 6 -0.000008017 0.000002744 -0.000000141 17 6 -0.000002630 0.000002082 -0.000001651 18 6 0.000005041 -0.000001265 0.000001232 19 6 -0.000010935 0.000002473 0.000002180 20 6 0.000002478 0.000000760 -0.000000405 21 6 0.000009677 -0.000002926 0.000000979 22 1 0.000008118 -0.000002451 0.000000680 23 1 0.000006089 -0.000001976 0.000000561 24 8 0.000026528 -0.000006312 -0.000004089 25 6 -0.000006224 0.000000651 0.000000434 26 1 0.000000426 0.000000967 -0.000000591 27 1 0.000003817 -0.000000595 0.000002361 28 1 0.000003715 -0.000001245 -0.000000991 29 1 -0.000000189 0.000000267 -0.000000313 30 1 -0.000002063 0.000000570 0.000000365 31 1 0.000006783 -0.000006311 -0.000001301 32 1 -0.000000490 -0.000000226 -0.000004335 33 1 -0.000002389 0.000003101 0.000001090 34 8 0.000006214 -0.000000297 -0.000003593 35 1 0.000000605 -0.000008769 0.000001317 36 8 -0.000012572 0.000004480 0.000006307 37 1 0.000003378 -0.000001061 0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322685 RMS 0.000042374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341223 RMS 0.000024857 Search for a saddle point. Step number 65 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 32 33 36 38 39 41 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03883 0.00117 0.00135 0.00238 0.00333 Eigenvalues --- 0.00378 0.00620 0.00711 0.01293 0.01438 Eigenvalues --- 0.01520 0.01594 0.01722 0.01814 0.01907 Eigenvalues --- 0.02093 0.02178 0.02235 0.02331 0.02392 Eigenvalues --- 0.02555 0.02610 0.02658 0.02717 0.02851 Eigenvalues --- 0.02889 0.03142 0.03176 0.03633 0.03676 Eigenvalues --- 0.04030 0.04515 0.04842 0.06115 0.07354 Eigenvalues --- 0.07772 0.08349 0.08791 0.08849 0.09021 Eigenvalues --- 0.10179 0.10774 0.10834 0.11077 0.11557 Eigenvalues --- 0.11811 0.11843 0.12125 0.12359 0.12712 Eigenvalues --- 0.13648 0.14738 0.15928 0.17694 0.18216 Eigenvalues --- 0.18579 0.18795 0.19037 0.19177 0.19558 Eigenvalues --- 0.19656 0.20179 0.22162 0.23594 0.23980 Eigenvalues --- 0.25015 0.27124 0.27445 0.29439 0.29721 Eigenvalues --- 0.31377 0.32508 0.32669 0.33067 0.33182 Eigenvalues --- 0.33214 0.33484 0.34002 0.34522 0.34701 Eigenvalues --- 0.34713 0.34914 0.34963 0.35307 0.35315 Eigenvalues --- 0.35634 0.38152 0.38731 0.38985 0.39266 Eigenvalues --- 0.41287 0.42389 0.43378 0.43420 0.44039 Eigenvalues --- 0.44871 0.48006 0.48650 0.49476 0.49519 Eigenvalues --- 0.50702 0.61709 0.91667 1.04359 1.85688 Eigenvectors required to have negative eigenvalues: R20 R21 D12 D16 D8 1 -0.58862 0.50499 -0.21430 -0.20675 -0.20260 D50 D47 D49 D48 D7 1 0.18935 -0.17840 0.16969 -0.15874 0.15223 RFO step: Lambda0=1.819636525D-10 Lambda=-1.14240330D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045923 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85035 -0.00000 0.00000 -0.00000 -0.00000 2.85035 R2 2.85375 0.00000 0.00000 0.00001 0.00001 2.85376 R3 2.06636 -0.00000 0.00000 -0.00001 -0.00001 2.06636 R4 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R5 2.64376 0.00000 0.00000 -0.00000 -0.00000 2.64375 R6 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R7 2.62062 -0.00000 0.00000 0.00001 0.00001 2.62063 R8 2.04699 0.00000 0.00000 -0.00000 -0.00000 2.04699 R9 2.62768 0.00001 0.00000 -0.00002 -0.00002 2.62765 R10 2.04117 -0.00000 0.00000 0.00000 0.00000 2.04117 R11 2.63256 0.00001 0.00000 -0.00002 -0.00002 2.63254 R12 2.75613 0.00034 0.00000 0.00029 0.00029 2.75642 R13 2.61665 -0.00000 0.00000 0.00001 0.00001 2.61665 R14 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R15 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 R16 2.32659 0.00002 0.00000 -0.00002 -0.00002 2.32657 R17 2.32644 0.00002 0.00000 -0.00001 -0.00001 2.32642 R18 2.78011 0.00000 0.00000 -0.00001 -0.00001 2.78010 R19 2.02084 0.00001 0.00000 0.00001 0.00001 2.02085 R20 3.90484 -0.00001 0.00000 0.00000 0.00000 3.90485 R21 3.93218 -0.00000 0.00000 0.00008 0.00008 3.93226 R22 2.63425 0.00000 0.00000 0.00000 0.00000 2.63425 R23 2.65178 0.00000 0.00000 0.00001 0.00001 2.65178 R24 2.63570 -0.00000 0.00000 -0.00000 -0.00000 2.63570 R25 2.04602 0.00000 0.00000 -0.00000 -0.00000 2.04602 R26 2.63404 0.00000 0.00000 0.00000 0.00000 2.63404 R27 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 R28 2.64469 0.00000 0.00000 0.00000 0.00000 2.64469 R29 2.58280 0.00000 0.00000 0.00001 0.00001 2.58280 R30 2.61369 0.00000 0.00000 0.00000 0.00000 2.61369 R31 2.04755 0.00000 0.00000 -0.00000 -0.00000 2.04755 R32 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R33 2.69640 -0.00000 0.00000 0.00000 0.00000 2.69640 R34 2.05495 0.00000 0.00000 0.00000 0.00000 2.05495 R35 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R36 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R37 4.20234 -0.00001 0.00000 0.00004 0.00004 4.20238 R38 1.82344 0.00000 0.00000 -0.00001 -0.00001 1.82343 R39 1.82623 -0.00000 0.00000 -0.00000 -0.00000 1.82623 A1 1.99241 0.00000 0.00000 -0.00003 -0.00003 1.99238 A2 1.89289 0.00000 0.00000 0.00001 0.00001 1.89290 A3 1.90535 0.00000 0.00000 0.00001 0.00001 1.90536 A4 1.88388 0.00000 0.00000 -0.00002 -0.00002 1.88385 A5 1.90156 -0.00000 0.00000 0.00001 0.00001 1.90157 A6 1.88492 -0.00000 0.00000 0.00003 0.00003 1.88496 A7 2.10474 0.00000 0.00000 0.00002 0.00002 2.10475 A8 2.10751 -0.00000 0.00000 -0.00002 -0.00002 2.10749 A9 2.07075 0.00000 0.00000 0.00000 0.00000 2.07076 A10 2.11596 0.00000 0.00000 -0.00000 -0.00000 2.11596 A11 2.08774 -0.00000 0.00000 0.00001 0.00001 2.08774 A12 2.07948 -0.00000 0.00000 -0.00001 -0.00001 2.07948 A13 2.07153 0.00000 0.00000 -0.00002 -0.00002 2.07151 A14 2.11505 -0.00000 0.00000 0.00001 0.00001 2.11506 A15 2.09659 -0.00000 0.00000 0.00001 0.00001 2.09661 A16 2.12124 -0.00001 0.00000 0.00004 0.00004 2.12128 A17 2.07989 0.00000 0.00000 -0.00002 -0.00002 2.07987 A18 2.08205 0.00000 0.00000 -0.00002 -0.00002 2.08203 A19 2.07593 0.00000 0.00000 -0.00002 -0.00002 2.07591 A20 2.09295 -0.00000 0.00000 0.00001 0.00001 2.09296 A21 2.11430 -0.00000 0.00000 0.00001 0.00001 2.11431 A22 2.11094 0.00000 0.00000 -0.00000 -0.00000 2.11094 A23 2.06388 -0.00001 0.00000 0.00002 0.00002 2.06390 A24 2.10836 0.00000 0.00000 -0.00002 -0.00002 2.10834 A25 2.06736 0.00001 0.00000 -0.00001 -0.00001 2.06734 A26 2.06668 0.00001 0.00000 -0.00002 -0.00002 2.06667 A27 2.14915 -0.00001 0.00000 0.00003 0.00003 2.14918 A28 2.12878 -0.00000 0.00000 0.00001 0.00001 2.12878 A29 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09448 A30 1.60711 0.00000 0.00000 0.00008 0.00008 1.60719 A31 1.64135 0.00000 0.00000 0.00000 0.00000 1.64135 A32 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05982 A33 1.65296 -0.00000 0.00000 -0.00003 -0.00003 1.65293 A34 1.60250 0.00000 0.00000 0.00000 0.00000 1.60250 A35 1.46199 0.00000 0.00000 -0.00004 -0.00004 1.46195 A36 2.14151 -0.00000 0.00000 0.00000 0.00000 2.14151 A37 2.09033 0.00000 0.00000 -0.00001 -0.00001 2.09033 A38 2.05134 -0.00000 0.00000 0.00000 0.00000 2.05135 A39 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12490 A40 2.09649 -0.00000 0.00000 -0.00000 -0.00000 2.09649 A41 2.06178 0.00000 0.00000 0.00000 0.00000 2.06178 A42 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A43 2.08019 -0.00000 0.00000 -0.00000 -0.00000 2.08019 A44 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A45 2.08260 -0.00000 0.00000 0.00000 0.00000 2.08260 A46 2.17568 -0.00000 0.00000 -0.00000 -0.00000 2.17567 A47 2.02491 0.00000 0.00000 0.00000 0.00000 2.02491 A48 2.09723 0.00000 0.00000 -0.00000 -0.00000 2.09723 A49 2.07590 0.00000 0.00000 0.00000 0.00000 2.07591 A50 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A51 2.12060 -0.00000 0.00000 -0.00000 -0.00000 2.12060 A52 2.08215 -0.00000 0.00000 -0.00001 -0.00001 2.08215 A53 2.08043 0.00000 0.00000 0.00001 0.00001 2.08044 A54 2.06313 -0.00000 0.00000 -0.00000 -0.00000 2.06313 A55 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 A56 1.94089 -0.00000 0.00000 -0.00000 -0.00000 1.94089 A57 1.94072 -0.00000 0.00000 -0.00000 -0.00000 1.94072 A58 1.91040 -0.00000 0.00000 0.00000 0.00000 1.91040 A59 1.91049 0.00000 0.00000 -0.00000 -0.00000 1.91049 A60 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A61 1.77752 -0.00000 0.00000 0.00004 0.00004 1.77757 A62 1.78779 0.00000 0.00000 0.00006 0.00006 1.78785 A63 1.53934 0.00000 0.00000 0.00008 0.00008 1.53942 A64 3.24846 0.00000 0.00000 0.00008 0.00008 3.24855 A65 2.94017 -0.00000 0.00000 -0.00002 -0.00002 2.94015 D1 2.20658 -0.00000 0.00000 -0.00020 -0.00020 2.20639 D2 -0.95576 -0.00000 0.00000 -0.00018 -0.00018 -0.95594 D3 -1.97581 -0.00000 0.00000 -0.00024 -0.00024 -1.97606 D4 1.14503 -0.00000 0.00000 -0.00023 -0.00023 1.14480 D5 0.07395 -0.00000 0.00000 -0.00019 -0.00019 0.07376 D6 -3.08839 -0.00000 0.00000 -0.00018 -0.00018 -3.08857 D7 -3.03928 -0.00000 0.00000 -0.00019 -0.00019 -3.03947 D8 0.08724 -0.00000 0.00000 -0.00021 -0.00021 0.08703 D9 1.55335 -0.00000 0.00000 -0.00021 -0.00021 1.55314 D10 -1.38682 0.00000 0.00000 -0.00019 -0.00019 -1.38701 D11 1.13809 -0.00000 0.00000 -0.00017 -0.00017 1.13792 D12 -2.01857 -0.00000 0.00000 -0.00018 -0.00018 -2.01876 D13 -0.55247 -0.00000 0.00000 -0.00018 -0.00018 -0.55266 D14 2.79054 0.00000 0.00000 -0.00016 -0.00016 2.79038 D15 -0.90457 -0.00000 0.00000 -0.00020 -0.00020 -0.90477 D16 2.22195 -0.00000 0.00000 -0.00021 -0.00021 2.22174 D17 -2.59513 -0.00000 0.00000 -0.00021 -0.00021 -2.59535 D18 0.74788 0.00000 0.00000 -0.00019 -0.00019 0.74769 D19 3.12311 0.00000 0.00000 0.00002 0.00002 3.12313 D20 -0.02126 -0.00000 0.00000 0.00001 0.00001 -0.02125 D21 0.00183 0.00000 0.00000 0.00001 0.00001 0.00184 D22 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14064 D23 -3.12524 -0.00000 0.00000 -0.00008 -0.00008 -3.12532 D24 0.01365 -0.00000 0.00000 -0.00006 -0.00006 0.01360 D25 -0.00399 -0.00000 0.00000 -0.00007 -0.00007 -0.00406 D26 3.13490 -0.00000 0.00000 -0.00004 -0.00004 3.13485 D27 0.00117 -0.00000 0.00000 0.00005 0.00005 0.00122 D28 3.13921 -0.00000 0.00000 0.00001 0.00001 3.13922 D29 -3.13766 0.00000 0.00000 0.00007 0.00007 -3.13760 D30 0.00038 0.00000 0.00000 0.00002 0.00002 0.00040 D31 -0.00213 0.00000 0.00000 -0.00006 -0.00006 -0.00219 D32 3.13974 0.00000 0.00000 -0.00006 -0.00006 3.13968 D33 -3.14022 0.00000 0.00000 -0.00001 -0.00001 -3.14023 D34 0.00166 0.00000 0.00000 -0.00002 -0.00002 0.00164 D35 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00004 D36 -3.13801 -0.00000 0.00000 0.00003 0.00003 -3.13798 D37 3.14134 -0.00000 0.00000 0.00001 0.00001 3.14135 D38 0.00330 -0.00000 0.00000 0.00003 0.00003 0.00333 D39 -0.00579 0.00001 0.00000 0.00096 0.00096 -0.00483 D40 3.13586 0.00001 0.00000 0.00096 0.00096 3.13683 D41 3.13608 0.00001 0.00000 0.00096 0.00096 3.13704 D42 -0.00545 0.00001 0.00000 0.00096 0.00096 -0.00449 D43 0.00308 0.00000 0.00000 0.00006 0.00006 0.00314 D44 -3.13574 0.00000 0.00000 0.00003 0.00003 -3.13571 D45 3.14108 0.00000 0.00000 0.00003 0.00003 3.14111 D46 0.00226 0.00000 0.00000 0.00001 0.00001 0.00226 D47 -0.01566 -0.00000 0.00000 0.00047 0.00047 -0.01519 D48 3.12731 -0.00000 0.00000 0.00047 0.00047 3.12778 D49 3.14072 -0.00000 0.00000 0.00049 0.00049 3.14120 D50 0.00051 -0.00000 0.00000 0.00048 0.00048 0.00099 D51 1.64961 -0.00000 0.00000 0.00055 0.00055 1.65016 D52 -1.49060 -0.00000 0.00000 0.00055 0.00055 -1.49005 D53 -1.68958 -0.00001 0.00000 0.00047 0.00047 -1.68911 D54 1.45340 -0.00001 0.00000 0.00046 0.00046 1.45386 D55 2.85773 0.00000 0.00000 -0.00230 -0.00230 2.85543 D56 0.72289 0.00000 0.00000 -0.00232 -0.00232 0.72057 D57 -1.33173 0.00000 0.00000 -0.00231 -0.00231 -1.33405 D58 1.01235 0.00000 0.00000 -0.00006 -0.00006 1.01229 D59 -3.13754 0.00000 0.00000 -0.00006 -0.00006 -3.13760 D60 -3.13446 0.00000 0.00000 -0.00001 -0.00001 -3.13447 D61 0.00233 0.00000 0.00000 0.00003 0.00003 0.00236 D62 0.00578 0.00000 0.00000 -0.00001 -0.00001 0.00577 D63 -3.14062 0.00000 0.00000 0.00003 0.00003 -3.14059 D64 3.13299 -0.00000 0.00000 -0.00000 -0.00000 3.13299 D65 -0.00972 -0.00000 0.00000 -0.00001 -0.00001 -0.00973 D66 -0.00729 -0.00000 0.00000 -0.00001 -0.00001 -0.00730 D67 3.13319 -0.00000 0.00000 -0.00001 -0.00001 3.13317 D68 -0.00113 0.00000 0.00000 0.00002 0.00002 -0.00111 D69 3.14005 -0.00000 0.00000 0.00004 0.00004 3.14009 D70 -3.13801 0.00000 0.00000 -0.00002 -0.00002 -3.13803 D71 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D72 -0.00222 -0.00000 0.00000 -0.00002 -0.00002 -0.00224 D73 3.14044 -0.00000 0.00000 0.00004 0.00004 3.14049 D74 3.13979 -0.00000 0.00000 -0.00004 -0.00004 3.13975 D75 -0.00072 0.00000 0.00000 0.00002 0.00002 -0.00070 D76 0.00074 0.00000 0.00000 0.00001 0.00001 0.00074 D77 -3.13783 0.00000 0.00000 0.00000 0.00000 -3.13782 D78 3.14134 -0.00000 0.00000 -0.00005 -0.00005 3.14129 D79 0.00278 0.00000 0.00000 -0.00006 -0.00006 0.00273 D80 0.00310 -0.00001 0.00000 -0.00053 -0.00053 0.00256 D81 -3.13745 -0.00001 0.00000 -0.00047 -0.00047 -3.13793 D82 0.00415 0.00000 0.00000 0.00001 0.00001 0.00416 D83 -3.13633 0.00000 0.00000 0.00001 0.00001 -3.13631 D84 -3.14053 0.00000 0.00000 0.00001 0.00001 -3.14052 D85 0.00217 0.00000 0.00000 0.00002 0.00002 0.00219 D86 3.13977 0.00001 0.00000 0.00059 0.00059 3.14036 D87 -1.06983 0.00001 0.00000 0.00059 0.00059 -1.06924 D88 1.06616 0.00001 0.00000 0.00059 0.00059 1.06675 D89 -2.10484 -0.00000 0.00000 0.00003 0.00003 -2.10482 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002567 0.001800 NO RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-5.702918D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041889 0.025452 -0.027353 2 6 0 0.070167 0.001774 1.480535 3 6 0 1.195369 0.453055 2.178752 4 6 0 1.227412 0.457504 3.565152 5 6 0 0.113103 0.000466 4.260066 6 6 0 -1.023797 -0.454539 3.595910 7 6 0 -1.038191 -0.449026 2.211322 8 1 0 -1.908780 -0.791221 1.664065 9 1 0 -1.876245 -0.800806 4.162127 10 7 0 0.136424 -0.001701 5.718513 11 8 0 1.150865 0.399152 6.289482 12 8 0 -0.859554 -0.404477 6.319665 13 1 0 2.097422 0.804077 4.103370 14 1 0 2.060812 0.803996 1.629924 15 6 0 -0.299436 -1.302650 -0.659951 16 6 0 -0.251650 -1.507087 -2.116060 17 6 0 0.092038 -0.492516 -3.008093 18 6 0 0.122915 -0.706147 -4.386040 19 6 0 -0.194850 -1.963077 -4.897936 20 6 0 -0.538428 -2.995002 -4.017188 21 6 0 -0.562120 -2.765652 -2.653435 22 1 0 -0.825657 -3.577508 -1.985084 23 1 0 -0.780884 -3.970538 -4.421609 24 8 0 -0.198204 -2.282964 -6.226730 25 6 0 0.149584 -1.266695 -7.165988 26 1 0 0.083705 -1.732454 -8.146418 27 1 0 -0.546949 -0.425906 -7.114768 28 1 0 1.168808 -0.908083 -7.000892 29 1 0 0.393899 0.110625 -5.040132 30 1 0 0.340198 0.494566 -2.638847 31 1 0 -0.573012 -2.133459 -0.044726 32 1 0 -0.707927 0.753851 -0.348111 33 1 0 1.011186 0.354956 -0.397976 34 8 0 -2.323680 -0.890268 -0.613007 35 1 0 -2.673359 -1.543762 -1.230858 36 8 0 1.617815 -2.075602 -0.421866 37 1 0 1.749878 -2.014041 0.533487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508340 0.000000 3 C 2.525918 1.399014 0.000000 4 C 3.807654 2.427454 1.386777 0.000000 5 C 4.288084 2.779863 2.389143 1.390495 0.000000 6 C 3.807114 2.424828 2.785096 2.429138 1.393080 7 C 2.530488 1.402044 2.409066 2.790629 2.392671 8 H 2.707944 2.139803 3.383617 3.874164 3.384376 9 H 4.681206 3.409338 3.865327 3.401825 2.146889 10 N 5.746708 4.238497 3.722643 2.457252 1.458635 11 O 6.424320 4.944874 4.111324 2.726030 2.313964 12 O 6.425113 4.944350 4.701620 3.561711 2.313436 13 H 4.679140 3.410676 2.154314 1.080143 2.146594 14 H 2.725573 2.151405 1.083219 2.135350 3.369997 15 C 1.510145 2.533735 3.657210 4.825029 5.106356 16 C 2.607209 3.913532 4.937757 6.190591 6.562069 17 C 3.025825 4.515815 5.386540 6.737890 7.284890 18 C 4.420402 5.909369 6.752067 8.111439 8.674938 19 C 5.266201 6.679504 7.605914 8.916608 9.371198 20 C 5.037727 6.290947 7.299646 8.516447 8.826679 21 C 3.879613 5.014793 6.066208 7.229245 7.476887 22 H 4.191260 5.062043 6.137387 7.162509 7.258448 23 H 5.996197 7.165115 8.187706 9.350356 9.588513 24 O 6.619570 8.043258 8.948742 10.267595 10.737033 25 C 7.255435 8.739433 9.559047 10.922084 11.496162 26 H 8.307297 9.781920 10.612322 11.969329 12.526960 27 H 7.126142 8.628035 9.496198 10.862295 11.401944 28 H 7.125425 8.600550 9.280047 10.654086 11.346769 29 H 5.025845 6.529606 7.271307 8.652513 9.305089 30 H 2.670011 4.157532 4.893088 6.267227 6.920312 31 H 2.244839 2.701726 3.842016 4.794355 4.853414 32 H 1.093469 2.124852 3.177743 4.375727 4.740989 33 H 1.088793 2.130507 2.585165 3.970347 4.757056 34 O 2.603354 3.302903 4.688512 5.646571 5.520703 35 H 3.359081 4.155391 5.529898 6.497907 6.348169 36 O 2.655864 3.214007 3.651819 4.739763 5.338043 37 H 2.718695 2.789596 3.016777 3.946201 4.541439 6 7 8 9 10 6 C 0.000000 7 C 1.384674 0.000000 8 H 2.151413 1.083750 0.000000 9 H 1.080356 2.152144 2.498293 0.000000 10 N 2.461019 3.725615 4.609203 2.666785 0.000000 11 O 3.565567 4.705609 5.672116 3.889592 1.231170 12 O 2.729161 4.112466 4.788012 2.417789 1.231091 13 H 3.403474 3.870682 4.954275 4.285922 2.665235 14 H 3.868310 3.392920 4.278264 4.948521 4.590095 15 C 4.399585 3.085230 2.872733 5.098099 6.524358 16 C 5.859239 4.523757 4.189020 6.523326 7.987323 17 C 6.697715 5.340562 5.091322 7.441857 8.740511 18 C 8.067824 6.703690 6.382694 8.779337 10.129088 19 C 8.666503 7.317454 6.882635 9.287772 10.801192 20 C 8.040448 6.747303 6.245890 8.573532 10.207798 21 C 6.678975 5.409183 4.934843 7.213836 8.844032 22 H 6.398413 5.238549 4.717291 6.826567 8.547362 23 H 8.757961 7.514189 6.958134 9.215615 10.927726 24 O 10.025418 8.675808 8.210725 10.627369 12.165730 25 C 10.856098 9.487536 9.079249 11.517257 12.946457 26 H 11.863469 10.497076 10.054923 12.498386 13.972637 27 H 10.721326 9.339048 8.891341 11.361159 12.858462 28 H 10.830764 9.484011 9.196014 11.571381 12.793382 29 H 8.769863 7.412670 7.145762 9.521861 10.762312 30 H 6.452401 5.129763 5.022569 7.269378 8.374561 31 H 4.034379 2.853675 2.550656 4.601304 6.185679 32 H 4.137062 2.847224 2.806804 4.911637 6.171524 33 H 4.554950 3.413909 3.753923 5.519745 6.189011 34 O 4.426572 3.134328 2.316680 4.796885 6.850534 35 H 5.215856 3.964949 3.087308 5.501969 7.652881 36 O 5.074296 4.078455 4.293904 5.903097 6.648296 37 H 4.416306 3.610781 4.019860 5.271408 5.791135 11 12 13 14 15 11 O 0.000000 12 O 2.165298 0.000000 13 H 2.416406 3.887965 0.000000 14 H 4.764806 5.655317 2.473717 0.000000 15 C 7.300282 7.059426 5.733451 3.905414 0.000000 16 C 8.732350 8.529171 7.038532 4.972020 1.471167 17 C 9.400058 9.376585 7.501708 5.202712 2.514625 18 C 10.781704 10.754923 8.845877 6.498292 3.797096 19 C 11.513010 11.344851 9.692016 7.440273 4.290410 20 C 10.981868 10.661354 9.344740 7.285486 3.767255 21 C 9.639817 9.283326 8.091387 6.161925 2.486635 22 H 9.390894 8.890339 8.050587 6.371621 2.684746 23 H 11.728313 11.318037 10.186112 8.215380 4.636754 24 O 12.871259 12.703469 11.023189 8.738392 5.653344 25 C 13.595119 13.550816 11.622418 9.236266 6.521612 26 H 14.631397 14.557500 12.670689 10.291715 7.508576 27 H 13.536514 13.438087 11.591039 9.207753 6.518788 28 H 13.354521 13.483513 11.273795 8.844087 6.520656 29 H 11.358539 11.440344 9.326655 6.910066 4.654465 30 H 8.965564 9.083096 6.974319 4.612881 2.748663 31 H 7.036197 6.601285 5.741693 4.286038 1.069387 32 H 6.902069 6.769339 5.261957 3.403095 2.119742 33 H 6.689063 7.014493 4.652283 2.327173 2.129324 34 O 7.834502 7.102225 6.682901 5.208171 2.066356 35 H 8.657662 7.848455 7.531712 6.009028 2.453483 36 O 7.168308 7.374161 5.385196 3.563449 2.080864 37 H 6.270071 6.548259 4.561430 3.039768 2.475896 16 17 18 19 20 16 C 0.000000 17 C 1.393987 0.000000 18 C 2.436106 1.394751 0.000000 19 C 2.819572 2.411713 1.393874 0.000000 20 C 2.431135 2.770956 2.410868 1.399512 0.000000 21 C 1.403263 2.391831 2.777185 2.411805 1.383107 22 H 2.152505 3.377260 3.861229 3.389545 2.133368 23 H 3.415294 3.854434 3.387384 2.144814 1.083519 24 O 4.183593 3.694532 2.444915 1.366760 2.346237 25 C 5.071542 4.229746 2.836024 2.397423 3.657232 26 H 6.043878 5.285820 3.898113 3.268548 4.362524 27 H 5.122815 4.156624 2.823687 2.720516 4.024342 28 H 5.122313 4.156269 2.823495 2.719375 4.021490 29 H 3.403516 2.141047 1.080919 2.160343 3.400083 30 H 2.151792 1.082708 2.131104 3.380794 3.853426 31 H 2.187702 3.452032 4.622612 4.870902 4.064960 32 H 2.906145 3.044483 4.373415 5.324083 5.248310 33 H 2.830861 2.894089 4.221329 5.203599 5.169354 34 O 2.633049 3.424958 4.500612 4.903413 4.382405 35 H 2.578682 3.451247 4.298363 4.445931 3.798376 36 O 2.586195 3.394515 4.452506 4.830489 4.291972 37 H 3.359050 4.195982 5.344094 5.769309 5.187222 21 22 23 24 25 21 C 0.000000 22 H 1.084092 0.000000 23 H 2.150825 2.468427 0.000000 24 O 3.624067 4.478963 2.538875 0.000000 25 C 4.807965 5.756102 3.963351 1.426872 0.000000 26 H 5.626495 6.495629 4.430658 2.016862 1.087435 27 H 5.037671 6.026934 4.457830 2.087797 1.093027 28 H 5.034587 6.021798 4.453385 2.087665 1.093013 29 H 3.857883 4.941959 4.291687 2.736396 2.544791 30 H 3.382811 4.285838 4.936823 4.569185 4.861417 31 H 2.684241 2.431891 4.751334 6.195160 7.210117 32 H 4.209832 4.631869 6.238475 6.636281 7.162498 33 H 4.159397 4.621383 6.173414 6.511192 7.012709 34 O 3.283825 3.368668 5.135537 6.162073 7.014292 35 H 2.823840 2.849383 4.433013 5.624194 6.578111 36 O 3.195026 3.266485 5.034132 6.085834 6.949332 37 H 4.008332 3.926959 5.897933 7.040446 7.899454 26 27 28 29 30 26 H 0.000000 27 H 1.780195 0.000000 28 H 1.780243 1.785857 0.000000 29 H 3.625213 2.340336 2.341544 0.000000 30 H 5.946321 4.654908 4.656335 2.432378 0.000000 31 H 8.138150 7.273370 7.274870 5.561017 3.803936 32 H 8.223259 6.870618 7.109406 4.862389 2.532443 33 H 8.078109 6.939223 6.724478 4.689387 2.343335 34 O 7.953430 6.756131 7.280307 5.290223 3.621884 35 H 7.447280 6.355440 6.961296 5.162910 3.901121 36 O 7.882890 7.225140 6.696887 5.254136 3.626717 37 H 8.842860 8.142075 7.637255 6.117035 4.282991 31 32 33 34 35 31 H 0.000000 32 H 2.906339 0.000000 33 H 2.970973 1.765489 0.000000 34 O 2.221105 2.320336 3.566252 0.000000 35 H 2.483165 3.149793 4.227847 0.964919 0.000000 36 O 2.223804 3.663376 2.505232 4.120308 4.399034 37 H 2.396750 3.805161 2.650555 4.378492 4.785301 36 37 36 O 0.000000 37 H 0.966400 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.220905 -0.476633 -0.746051 2 6 0 1.701280 -0.336862 -0.492982 3 6 0 2.500718 -1.468722 -0.300544 4 6 0 3.866610 -1.356799 -0.088501 5 6 0 4.437272 -0.088965 -0.068093 6 6 0 3.670351 1.058501 -0.257371 7 6 0 2.308511 0.926658 -0.470286 8 1 0 1.684276 1.798711 -0.626391 9 1 0 4.141552 2.030524 -0.239706 10 7 0 5.872637 0.041026 0.156511 11 8 0 6.534744 -0.982883 0.326812 12 8 0 6.364059 1.169735 0.166758 13 1 0 4.482704 -2.231123 0.062147 14 1 0 2.047830 -2.452628 -0.314149 15 6 0 -0.645217 0.330143 0.191757 16 6 0 -2.112542 0.224342 0.181956 17 6 0 -2.801693 -0.608034 -0.698623 18 6 0 -4.194222 -0.686679 -0.696258 19 6 0 -4.928366 0.081054 0.206241 20 6 0 -4.253368 0.919553 1.100630 21 6 0 -2.871829 0.983591 1.085379 22 1 0 -2.364757 1.634656 1.788406 23 1 0 -4.830045 1.510929 1.801866 24 8 0 -6.292229 0.083444 0.295149 25 6 0 -7.027428 -0.758199 -0.592027 26 1 0 -8.076011 -0.601700 -0.350166 27 1 0 -6.849554 -0.484302 -1.635122 28 1 0 -6.771977 -1.810195 -0.441274 29 1 0 -4.686180 -1.345065 -1.398319 30 1 0 -2.257429 -1.213069 -1.412743 31 1 0 -0.194049 0.992832 0.899485 32 1 0 0.011431 -0.145285 -1.766836 33 1 0 -0.057358 -1.526467 -0.669313 34 8 0 -0.585886 1.979645 -1.051404 35 1 0 -1.319060 2.508481 -0.713978 36 8 0 -0.490664 -1.040453 1.749824 37 1 0 0.464076 -1.087102 1.892035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1782834 0.0974694 0.0952006 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.5221122638 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.49D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000065 0.000000 -0.000002 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23587248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2036 992. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 302. Iteration 1 A^-1*A deviation from orthogonality is 9.58D-15 for 2761 2739. Error on total polarization charges = 0.02543 SCF Done: E(RB3LYP) = -1012.37351305 A.U. after 11 cycles NFock= 11 Conv=0.74D-09 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007019 -0.000002395 0.000003395 2 6 0.000000555 -0.000003363 -0.000001058 3 6 -0.000003469 0.000006564 0.000001739 4 6 0.000000963 -0.000000083 -0.000007293 5 6 -0.000008595 0.000002579 -0.000253178 6 6 -0.000004412 -0.000001788 -0.000008354 7 6 -0.000006770 0.000000107 0.000005527 8 1 -0.000000572 -0.000001652 -0.000004225 9 1 -0.000001332 -0.000003947 -0.000000970 10 7 -0.000001791 0.000002670 0.000239442 11 8 0.000004058 0.000011204 0.000015124 12 8 -0.000010566 -0.000008014 0.000013482 13 1 -0.000004225 0.000003151 0.000000168 14 1 -0.000003353 0.000002809 0.000000050 15 6 0.000010819 -0.000003023 0.000002116 16 6 -0.000004389 0.000001925 -0.000001161 17 6 -0.000006406 0.000002538 -0.000001142 18 6 0.000003787 -0.000001098 0.000000374 19 6 -0.000005729 0.000001442 -0.000000470 20 6 0.000002922 0.000000270 -0.000000703 21 6 0.000013302 -0.000003336 0.000001009 22 1 0.000007807 -0.000002402 0.000000425 23 1 0.000006441 -0.000002046 0.000000493 24 8 0.000018839 -0.000004421 -0.000000284 25 6 -0.000003285 0.000000010 0.000000654 26 1 0.000001790 0.000000428 -0.000000265 27 1 0.000002930 -0.000000934 0.000001617 28 1 0.000003159 -0.000000289 -0.000000459 29 1 -0.000000343 0.000000284 -0.000000305 30 1 -0.000002117 0.000000584 0.000000163 31 1 0.000005232 -0.000001183 -0.000005422 32 1 -0.000000262 0.000000797 -0.000004798 33 1 -0.000002959 0.000003318 0.000000968 34 8 0.000002003 0.000007648 -0.000006872 35 1 0.000002394 -0.000011077 0.000005546 36 8 -0.000010535 0.000003391 0.000003902 37 1 0.000001128 -0.000000668 0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253178 RMS 0.000033449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268198 RMS 0.000019540 Search for a saddle point. Step number 66 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 32 33 36 38 39 41 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00108 0.00141 0.00222 0.00352 Eigenvalues --- 0.00395 0.00642 0.00771 0.01294 0.01442 Eigenvalues --- 0.01522 0.01594 0.01722 0.01814 0.01908 Eigenvalues --- 0.02093 0.02179 0.02236 0.02333 0.02392 Eigenvalues --- 0.02555 0.02611 0.02658 0.02717 0.02843 Eigenvalues --- 0.02881 0.03141 0.03175 0.03629 0.03673 Eigenvalues --- 0.04033 0.04517 0.04842 0.06115 0.07356 Eigenvalues --- 0.07766 0.08347 0.08791 0.08850 0.09021 Eigenvalues --- 0.10180 0.10774 0.10834 0.11077 0.11557 Eigenvalues --- 0.11811 0.11843 0.12127 0.12361 0.12713 Eigenvalues --- 0.13648 0.14738 0.15930 0.17694 0.18216 Eigenvalues --- 0.18580 0.18795 0.19037 0.19177 0.19557 Eigenvalues --- 0.19656 0.20179 0.22156 0.23593 0.23979 Eigenvalues --- 0.25012 0.27124 0.27445 0.29440 0.29722 Eigenvalues --- 0.31377 0.32508 0.32670 0.33068 0.33182 Eigenvalues --- 0.33214 0.33484 0.34002 0.34522 0.34701 Eigenvalues --- 0.34713 0.34914 0.34963 0.35307 0.35315 Eigenvalues --- 0.35635 0.38144 0.38731 0.38989 0.39267 Eigenvalues --- 0.41287 0.42386 0.43382 0.43425 0.44039 Eigenvalues --- 0.44848 0.48006 0.48642 0.49476 0.49520 Eigenvalues --- 0.50734 0.61713 0.91669 1.04357 1.83700 Eigenvectors required to have negative eigenvalues: R20 R21 D12 D16 D8 1 -0.58948 0.50496 -0.21348 -0.20603 -0.20170 D50 D47 D49 D48 D7 1 0.19088 -0.17654 0.17164 -0.15730 0.15323 RFO step: Lambda0=3.451787467D-13 Lambda=-7.06533803D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033386 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85035 0.00000 0.00000 0.00001 0.00001 2.85036 R2 2.85376 -0.00000 0.00000 -0.00001 -0.00001 2.85375 R3 2.06636 0.00000 0.00000 -0.00000 -0.00000 2.06636 R4 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R5 2.64375 0.00000 0.00000 -0.00000 -0.00000 2.64375 R6 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R7 2.62063 -0.00000 0.00000 0.00001 0.00001 2.62064 R8 2.04699 0.00000 0.00000 -0.00000 -0.00000 2.04699 R9 2.62765 0.00001 0.00000 -0.00002 -0.00002 2.62764 R10 2.04117 -0.00000 0.00000 0.00000 0.00000 2.04118 R11 2.63254 0.00001 0.00000 -0.00002 -0.00002 2.63252 R12 2.75642 0.00027 0.00000 0.00027 0.00027 2.75669 R13 2.61665 -0.00000 0.00000 0.00001 0.00001 2.61666 R14 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R15 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 R16 2.32657 0.00002 0.00000 -0.00002 -0.00002 2.32655 R17 2.32642 0.00001 0.00000 -0.00002 -0.00002 2.32640 R18 2.78010 0.00000 0.00000 0.00000 0.00000 2.78010 R19 2.02085 -0.00000 0.00000 -0.00002 -0.00002 2.02083 R20 3.90485 -0.00000 0.00000 -0.00003 -0.00003 3.90482 R21 3.93226 -0.00000 0.00000 0.00010 0.00010 3.93236 R22 2.63425 0.00000 0.00000 0.00000 0.00000 2.63425 R23 2.65178 -0.00000 0.00000 0.00000 0.00000 2.65179 R24 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R25 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R26 2.63404 0.00000 0.00000 -0.00000 -0.00000 2.63404 R27 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 R28 2.64469 -0.00000 0.00000 0.00000 0.00000 2.64470 R29 2.58280 0.00000 0.00000 -0.00001 -0.00001 2.58279 R30 2.61369 0.00000 0.00000 -0.00000 -0.00000 2.61369 R31 2.04755 0.00000 0.00000 -0.00000 -0.00000 2.04755 R32 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R33 2.69640 -0.00000 0.00000 0.00000 0.00000 2.69640 R34 2.05495 0.00000 0.00000 -0.00000 -0.00000 2.05495 R35 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R36 2.06549 0.00000 0.00000 0.00000 0.00000 2.06550 R37 4.20238 -0.00001 0.00000 0.00003 0.00003 4.20241 R38 1.82343 -0.00000 0.00000 -0.00001 -0.00001 1.82342 R39 1.82623 -0.00000 0.00000 -0.00000 -0.00000 1.82623 A1 1.99238 0.00000 0.00000 -0.00001 -0.00001 1.99237 A2 1.89290 0.00000 0.00000 0.00001 0.00001 1.89291 A3 1.90536 -0.00000 0.00000 -0.00001 -0.00001 1.90535 A4 1.88385 -0.00000 0.00000 -0.00001 -0.00001 1.88384 A5 1.90157 0.00000 0.00000 0.00002 0.00002 1.90159 A6 1.88496 -0.00000 0.00000 0.00001 0.00001 1.88497 A7 2.10475 -0.00000 0.00000 -0.00001 -0.00001 2.10475 A8 2.10749 0.00000 0.00000 0.00000 0.00000 2.10750 A9 2.07076 0.00000 0.00000 0.00000 0.00000 2.07076 A10 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A11 2.08774 -0.00000 0.00000 -0.00001 -0.00001 2.08773 A12 2.07948 0.00000 0.00000 0.00001 0.00001 2.07948 A13 2.07151 0.00000 0.00000 -0.00002 -0.00002 2.07149 A14 2.11506 -0.00000 0.00000 0.00001 0.00001 2.11507 A15 2.09661 -0.00000 0.00000 0.00001 0.00001 2.09662 A16 2.12128 -0.00001 0.00000 0.00004 0.00004 2.12132 A17 2.07987 0.00000 0.00000 -0.00002 -0.00002 2.07986 A18 2.08203 0.00000 0.00000 -0.00002 -0.00002 2.08201 A19 2.07591 0.00000 0.00000 -0.00002 -0.00002 2.07589 A20 2.09296 -0.00000 0.00000 0.00001 0.00001 2.09297 A21 2.11431 -0.00000 0.00000 0.00001 0.00001 2.11431 A22 2.11094 0.00000 0.00000 -0.00000 -0.00000 2.11094 A23 2.06390 -0.00000 0.00000 0.00002 0.00002 2.06392 A24 2.10834 0.00000 0.00000 -0.00001 -0.00001 2.10833 A25 2.06734 0.00001 0.00000 -0.00001 -0.00001 2.06733 A26 2.06667 0.00001 0.00000 -0.00001 -0.00001 2.06665 A27 2.14918 -0.00001 0.00000 0.00003 0.00003 2.14921 A28 2.12878 -0.00000 0.00000 0.00003 0.00003 2.12882 A29 2.09448 0.00000 0.00000 -0.00001 -0.00001 2.09447 A30 1.60719 -0.00000 0.00000 0.00002 0.00002 1.60721 A31 1.64135 0.00000 0.00000 -0.00003 -0.00003 1.64133 A32 2.05982 -0.00000 0.00000 -0.00002 -0.00002 2.05980 A33 1.65293 -0.00000 0.00000 0.00001 0.00001 1.65294 A34 1.60250 0.00000 0.00000 -0.00001 -0.00001 1.60249 A35 1.46195 0.00000 0.00000 0.00003 0.00003 1.46197 A36 2.14151 0.00000 0.00000 0.00001 0.00001 2.14152 A37 2.09033 -0.00000 0.00000 -0.00001 -0.00001 2.09032 A38 2.05135 -0.00000 0.00000 0.00000 0.00000 2.05135 A39 2.12490 -0.00000 0.00000 -0.00000 -0.00000 2.12490 A40 2.09649 0.00000 0.00000 -0.00000 -0.00000 2.09649 A41 2.06178 0.00000 0.00000 0.00000 0.00000 2.06179 A42 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A43 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A44 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A45 2.08260 -0.00000 0.00000 0.00000 0.00000 2.08261 A46 2.17567 -0.00000 0.00000 0.00000 0.00000 2.17567 A47 2.02491 0.00000 0.00000 -0.00000 -0.00000 2.02491 A48 2.09723 0.00000 0.00000 -0.00000 -0.00000 2.09723 A49 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 A50 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A51 2.12060 0.00000 0.00000 -0.00000 -0.00000 2.12060 A52 2.08215 -0.00000 0.00000 -0.00001 -0.00001 2.08214 A53 2.08044 -0.00000 0.00000 0.00001 0.00001 2.08044 A54 2.06313 -0.00000 0.00000 0.00000 0.00000 2.06313 A55 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 A56 1.94089 -0.00000 0.00000 -0.00000 -0.00000 1.94089 A57 1.94072 -0.00000 0.00000 -0.00000 -0.00000 1.94071 A58 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A59 1.91049 0.00000 0.00000 0.00000 0.00000 1.91050 A60 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A61 1.77757 -0.00000 0.00000 -0.00004 -0.00004 1.77753 A62 1.78785 0.00000 0.00000 -0.00003 -0.00003 1.78783 A63 1.53942 0.00000 0.00000 -0.00032 -0.00032 1.53910 A64 3.24855 0.00000 0.00000 -0.00000 -0.00000 3.24854 A65 2.94015 -0.00000 0.00000 -0.00000 -0.00000 2.94014 D1 2.20639 -0.00000 0.00000 -0.00008 -0.00008 2.20631 D2 -0.95594 -0.00000 0.00000 -0.00007 -0.00007 -0.95601 D3 -1.97606 0.00000 0.00000 -0.00010 -0.00010 -1.97615 D4 1.14480 0.00000 0.00000 -0.00009 -0.00009 1.14471 D5 0.07376 -0.00000 0.00000 -0.00008 -0.00008 0.07367 D6 -3.08857 -0.00000 0.00000 -0.00008 -0.00008 -3.08865 D7 -3.03947 -0.00000 0.00000 -0.00004 -0.00004 -3.03951 D8 0.08703 0.00000 0.00000 -0.00011 -0.00011 0.08692 D9 1.55314 0.00000 0.00000 -0.00007 -0.00007 1.55306 D10 -1.38701 0.00000 0.00000 -0.00007 -0.00007 -1.38708 D11 1.13792 -0.00000 0.00000 -0.00003 -0.00003 1.13789 D12 -2.01876 -0.00000 0.00000 -0.00011 -0.00011 -2.01886 D13 -0.55266 -0.00000 0.00000 -0.00006 -0.00006 -0.55272 D14 2.79038 -0.00000 0.00000 -0.00006 -0.00006 2.79032 D15 -0.90477 -0.00000 0.00000 -0.00005 -0.00005 -0.90482 D16 2.22174 0.00000 0.00000 -0.00012 -0.00012 2.22162 D17 -2.59535 0.00000 0.00000 -0.00008 -0.00008 -2.59542 D18 0.74769 0.00000 0.00000 -0.00007 -0.00007 0.74762 D19 3.12313 -0.00000 0.00000 -0.00009 -0.00009 3.12305 D20 -0.02125 -0.00000 0.00000 -0.00009 -0.00009 -0.02134 D21 0.00184 -0.00000 0.00000 -0.00009 -0.00009 0.00175 D22 3.14064 -0.00000 0.00000 -0.00010 -0.00010 3.14055 D23 -3.12532 0.00000 0.00000 0.00003 0.00003 -3.12528 D24 0.01360 0.00000 0.00000 0.00006 0.00006 0.01366 D25 -0.00406 -0.00000 0.00000 0.00004 0.00004 -0.00402 D26 3.13485 -0.00000 0.00000 0.00007 0.00007 3.13492 D27 0.00122 -0.00000 0.00000 0.00005 0.00005 0.00127 D28 3.13922 -0.00000 0.00000 0.00002 0.00002 3.13923 D29 -3.13760 0.00000 0.00000 0.00005 0.00005 -3.13754 D30 0.00040 0.00000 0.00000 0.00002 0.00002 0.00042 D31 -0.00219 0.00000 0.00000 0.00005 0.00005 -0.00214 D32 3.13968 0.00000 0.00000 0.00005 0.00005 3.13973 D33 -3.14023 0.00000 0.00000 0.00008 0.00008 -3.14015 D34 0.00164 0.00000 0.00000 0.00009 0.00009 0.00173 D35 0.00004 -0.00000 0.00000 -0.00010 -0.00010 -0.00006 D36 -3.13798 -0.00000 0.00000 -0.00005 -0.00005 -3.13803 D37 3.14135 -0.00000 0.00000 -0.00010 -0.00010 3.14124 D38 0.00333 -0.00000 0.00000 -0.00005 -0.00005 0.00328 D39 -0.00483 0.00000 0.00000 0.00116 0.00116 -0.00367 D40 3.13683 0.00000 0.00000 0.00115 0.00115 3.13798 D41 3.13704 0.00000 0.00000 0.00116 0.00116 3.13820 D42 -0.00449 0.00000 0.00000 0.00115 0.00115 -0.00334 D43 0.00314 0.00000 0.00000 0.00005 0.00005 0.00319 D44 -3.13571 0.00000 0.00000 0.00003 0.00003 -3.13568 D45 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D46 0.00226 0.00000 0.00000 -0.00003 -0.00003 0.00224 D47 -0.01519 -0.00000 0.00000 0.00015 0.00015 -0.01504 D48 3.12778 -0.00000 0.00000 0.00014 0.00014 3.12792 D49 3.14120 -0.00001 0.00000 0.00022 0.00022 3.14143 D50 0.00099 -0.00001 0.00000 0.00021 0.00021 0.00120 D51 1.65016 -0.00001 0.00000 0.00019 0.00019 1.65035 D52 -1.49005 -0.00001 0.00000 0.00017 0.00017 -1.48988 D53 -1.68911 -0.00001 0.00000 0.00019 0.00019 -1.68892 D54 1.45386 -0.00001 0.00000 0.00017 0.00017 1.45403 D55 2.85543 0.00000 0.00000 -0.00149 -0.00149 2.85393 D56 0.72057 0.00000 0.00000 -0.00153 -0.00153 0.71904 D57 -1.33405 0.00001 0.00000 -0.00151 -0.00151 -1.33555 D58 1.01229 0.00000 0.00000 0.00072 0.00072 1.01301 D59 -3.13760 0.00000 0.00000 0.00075 0.00075 -3.13685 D60 -3.13447 0.00000 0.00000 -0.00002 -0.00002 -3.13449 D61 0.00236 -0.00000 0.00000 0.00001 0.00001 0.00236 D62 0.00577 0.00000 0.00000 -0.00000 -0.00000 0.00577 D63 -3.14059 0.00000 0.00000 0.00002 0.00002 -3.14056 D64 3.13299 -0.00000 0.00000 0.00000 0.00000 3.13299 D65 -0.00973 -0.00000 0.00000 -0.00002 -0.00002 -0.00974 D66 -0.00730 -0.00000 0.00000 -0.00001 -0.00001 -0.00731 D67 3.13317 -0.00000 0.00000 -0.00003 -0.00003 3.13314 D68 -0.00111 -0.00000 0.00000 0.00001 0.00001 -0.00110 D69 3.14009 -0.00000 0.00000 0.00003 0.00003 3.14012 D70 -3.13803 0.00000 0.00000 -0.00001 -0.00001 -3.13804 D71 0.00317 0.00000 0.00000 0.00000 0.00000 0.00317 D72 -0.00224 -0.00000 0.00000 -0.00001 -0.00001 -0.00226 D73 3.14049 -0.00000 0.00000 0.00002 0.00002 3.14051 D74 3.13975 -0.00000 0.00000 -0.00003 -0.00003 3.13972 D75 -0.00070 0.00000 0.00000 0.00001 0.00001 -0.00070 D76 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 D77 -3.13782 0.00000 0.00000 0.00001 0.00001 -3.13782 D78 3.14129 0.00000 0.00000 -0.00003 -0.00003 3.14126 D79 0.00273 0.00000 0.00000 -0.00002 -0.00002 0.00270 D80 0.00256 -0.00000 0.00000 -0.00026 -0.00026 0.00230 D81 -3.13793 -0.00000 0.00000 -0.00022 -0.00022 -3.13815 D82 0.00416 0.00000 0.00000 0.00001 0.00001 0.00417 D83 -3.13631 0.00000 0.00000 0.00003 0.00003 -3.13628 D84 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D85 0.00219 0.00000 0.00000 0.00002 0.00002 0.00222 D86 3.14036 0.00000 0.00000 0.00030 0.00030 3.14066 D87 -1.06924 0.00000 0.00000 0.00030 0.00030 -1.06894 D88 1.06675 0.00000 0.00000 0.00030 0.00030 1.06705 D89 -2.10482 -0.00000 0.00000 -0.00063 -0.00063 -2.10545 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002560 0.001800 NO RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-3.532646D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041922 0.025458 -0.027322 2 6 0 0.070183 0.001733 1.480570 3 6 0 1.195391 0.452967 2.178806 4 6 0 1.227390 0.457473 3.565210 5 6 0 0.113044 0.000483 4.260079 6 6 0 -1.023821 -0.454582 3.595929 7 6 0 -1.038191 -0.449068 2.211335 8 1 0 -1.908767 -0.791290 1.664075 9 1 0 -1.876275 -0.800851 4.162136 10 7 0 0.136294 -0.001563 5.718670 11 8 0 1.150235 0.400507 6.289646 12 8 0 -0.859248 -0.405454 6.319774 13 1 0 2.097397 0.804022 4.103449 14 1 0 2.060875 0.803820 1.629985 15 6 0 -0.299328 -1.302646 -0.659945 16 6 0 -0.251581 -1.507083 -2.116056 17 6 0 0.092176 -0.492543 -3.008098 18 6 0 0.123028 -0.706191 -4.386044 19 6 0 -0.194846 -1.963099 -4.897926 20 6 0 -0.538496 -2.994992 -4.017166 21 6 0 -0.562149 -2.765631 -2.653416 22 1 0 -0.825711 -3.577465 -1.985049 23 1 0 -0.781030 -3.970514 -4.421577 24 8 0 -0.198210 -2.283008 -6.226709 25 6 0 0.149378 -1.266701 -7.166000 26 1 0 0.083227 -1.732402 -8.146439 27 1 0 -0.547107 -0.425888 -7.114554 28 1 0 1.168660 -0.908141 -7.001144 29 1 0 0.394093 0.110545 -5.040147 30 1 0 0.340431 0.494518 -2.638859 31 1 0 -0.572761 -2.133498 -0.044729 32 1 0 -0.707939 0.753810 -0.348075 33 1 0 1.011207 0.355031 -0.397915 34 8 0 -2.323596 -0.890473 -0.612897 35 1 0 -2.673040 -1.543075 -1.231816 36 8 0 1.618061 -2.075425 -0.421953 37 1 0 1.749872 -2.014490 0.533474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508344 0.000000 3 C 2.525917 1.399014 0.000000 4 C 3.807658 2.427457 1.386781 0.000000 5 C 4.288064 2.779840 2.389124 1.390485 0.000000 6 C 3.807124 2.424832 2.785101 2.429144 1.393069 7 C 2.530495 1.402045 2.409069 2.790636 2.392653 8 H 2.707968 2.139813 3.383625 3.874170 3.384355 9 H 4.681221 3.409346 3.865332 3.401828 2.146886 10 N 5.746830 4.238617 3.722757 2.457355 1.458778 11 O 6.424415 4.944972 4.111424 2.726124 2.314072 12 O 6.425218 4.944445 4.701707 3.561787 2.313543 13 H 4.679146 3.410683 2.154323 1.080144 2.146593 14 H 2.725561 2.151400 1.083219 2.135357 3.369983 15 C 1.510140 2.533722 3.657166 4.825020 5.106352 16 C 2.607227 3.913537 4.937748 6.190607 6.562073 17 C 3.025867 4.515854 5.386561 6.737924 7.284909 18 C 4.420446 5.909409 6.752101 8.111484 8.674960 19 C 5.266232 6.679522 7.605936 8.916647 9.371206 20 C 5.037743 6.290943 7.299647 8.516472 8.826673 21 C 3.879620 5.014778 6.066192 7.229257 7.476877 22 H 4.191245 5.061996 6.137338 7.162494 7.258415 23 H 5.996208 7.165099 8.187702 9.350378 9.588500 24 O 6.619598 8.043272 8.948763 10.267631 10.737036 25 C 7.255477 8.739472 9.559121 10.922168 11.496189 26 H 8.307336 9.781958 10.612419 11.969435 12.526990 27 H 7.125975 8.627865 9.496063 10.862160 11.401748 28 H 7.125681 8.600814 9.280345 10.654397 11.347029 29 H 5.025900 6.529663 7.271355 8.652566 9.305122 30 H 2.670065 4.157591 4.893115 6.267259 6.920341 31 H 2.244822 2.701689 3.841909 4.794302 4.853408 32 H 1.093468 2.124861 3.177782 4.375741 4.740949 33 H 1.088793 2.130505 2.585150 3.970338 4.757026 34 O 2.603364 3.302849 4.688465 5.646506 5.520590 35 H 3.358887 4.155568 5.530035 6.498231 6.348681 36 O 2.655872 3.214049 3.651761 4.739796 5.338154 37 H 2.719001 2.789893 3.017102 3.946518 4.541685 6 7 8 9 10 6 C 0.000000 7 C 1.384679 0.000000 8 H 2.151408 1.083749 0.000000 9 H 1.080357 2.152153 2.498291 0.000000 10 N 2.461122 3.725731 4.609303 2.666850 0.000000 11 O 3.565643 4.705700 5.672194 3.889643 1.231159 12 O 2.729254 4.112565 4.788098 2.417867 1.231080 13 H 3.403478 3.870690 4.954282 4.285922 2.665301 14 H 3.868315 3.392919 4.278269 4.948526 4.590207 15 C 4.399609 3.085249 2.872777 5.098140 6.524516 16 C 5.859256 4.523766 4.189035 6.523350 7.987488 17 C 6.697765 5.340609 5.091387 7.441916 8.740680 18 C 8.067866 6.703727 6.382741 8.779383 10.129261 19 C 8.666510 7.317453 6.882625 9.287775 10.801360 20 C 8.040425 6.747270 6.245835 8.573500 10.207961 21 C 6.678952 5.409149 4.934789 7.213810 8.844191 22 H 6.398356 5.238478 4.717191 6.826504 8.547503 23 H 8.757918 7.514136 6.958047 9.215555 10.927884 24 O 10.025417 8.675800 8.210707 10.627361 12.165893 25 C 10.856106 9.487532 9.079218 11.517246 12.946639 26 H 11.863456 10.497048 10.054846 12.498339 13.972826 27 H 10.721125 9.338839 8.891117 11.360943 12.858410 28 H 10.831004 9.484235 9.196208 11.571602 12.793800 29 H 8.769929 7.412732 7.145842 9.521934 10.762488 30 H 6.452484 5.129848 5.022692 7.269478 8.374727 31 H 4.034427 2.853726 2.550774 4.601392 6.185844 32 H 4.137047 2.847203 2.806790 4.911618 6.171605 33 H 4.554953 3.413911 3.753944 5.519754 6.189122 34 O 4.426469 3.134229 2.316576 4.796777 6.850544 35 H 5.216499 3.965460 3.087958 5.502768 7.653618 36 O 5.074450 4.078593 4.294069 5.903287 6.648593 37 H 4.416482 3.610963 4.019964 5.271532 5.791525 11 12 13 14 15 11 O 0.000000 12 O 2.165295 0.000000 13 H 2.416485 3.888017 0.000000 14 H 4.764910 5.655403 2.473734 0.000000 15 C 7.300601 7.059386 5.733434 3.905321 0.000000 16 C 8.732687 8.529131 7.038547 4.971976 1.471167 17 C 9.400270 9.376672 7.501739 5.202705 2.514631 18 C 10.781944 10.754992 8.845924 6.498307 3.797099 19 C 11.513369 11.344800 9.692063 7.440278 4.290408 20 C 10.982332 10.661188 9.344776 7.285466 3.767250 21 C 9.640283 9.283149 8.091405 6.161880 2.486630 22 H 9.391443 8.890043 8.050577 6.371539 2.684731 23 H 11.728850 11.317791 10.186147 8.215357 4.636748 24 O 12.871624 12.703402 11.023236 8.738399 5.653335 25 C 13.595430 13.550837 11.622528 9.236354 6.521609 26 H 14.631759 14.557485 12.670837 10.291841 7.508571 27 H 13.536487 13.437969 11.590931 9.207644 6.518595 28 H 13.355074 13.483767 11.274132 8.844391 6.520846 29 H 11.358699 11.440494 9.326709 6.910097 4.654472 30 H 8.965647 9.083297 6.974341 4.612875 2.748671 31 H 7.036633 6.601144 5.741615 4.285853 1.069379 32 H 6.901955 6.769564 5.261986 3.403168 2.119726 33 H 6.689160 7.014576 4.652276 2.327142 2.129332 34 O 7.834490 7.102217 6.682845 5.208141 2.066340 35 H 8.658369 7.849238 7.531998 6.008974 2.453437 36 O 7.169008 7.374059 5.385188 3.563227 2.080915 37 H 6.270988 6.548112 4.561743 3.040054 2.475922 16 17 18 19 20 16 C 0.000000 17 C 1.393987 0.000000 18 C 2.436105 1.394752 0.000000 19 C 2.819569 2.411715 1.393874 0.000000 20 C 2.431135 2.770960 2.410870 1.399513 0.000000 21 C 1.403265 2.391835 2.777186 2.411803 1.383105 22 H 2.152504 3.377261 3.861230 3.389546 2.133370 23 H 3.415295 3.854438 3.387386 2.144815 1.083519 24 O 4.183585 3.694529 2.444911 1.366754 2.346231 25 C 5.071537 4.229745 2.836022 2.397419 3.657228 26 H 6.043872 5.285819 3.898110 3.268545 4.362519 27 H 5.122626 4.156453 2.823547 2.720394 4.024200 28 H 5.122490 4.156436 2.823628 2.719487 4.021623 29 H 3.403516 2.141049 1.080918 2.160342 3.400085 30 H 2.151792 1.082708 2.131109 3.380797 3.853431 31 H 2.187681 3.452019 4.622591 4.870871 4.064924 32 H 2.906141 3.044553 4.373478 5.324097 5.248282 33 H 2.830920 2.894142 4.221402 5.203691 5.169451 34 O 2.633047 3.425097 4.500730 4.903425 4.382309 35 H 2.578108 3.450394 4.297386 4.445023 3.797699 36 O 2.586225 3.394406 4.452409 4.830485 4.292074 37 H 3.359060 4.196071 5.344149 5.769288 5.187132 21 22 23 24 25 21 C 0.000000 22 H 1.084092 0.000000 23 H 2.150824 2.468431 0.000000 24 O 3.624058 4.478958 2.538870 0.000000 25 C 4.807959 5.756100 3.963347 1.426872 0.000000 26 H 5.626489 6.495626 4.430653 2.016863 1.087435 27 H 5.037497 6.026764 4.457714 2.087796 1.093026 28 H 5.034750 6.021961 4.453491 2.087664 1.093014 29 H 3.857885 4.941960 4.291688 2.736394 2.544788 30 H 3.382815 4.285838 4.936828 4.569185 4.861420 31 H 2.684205 2.431844 4.751295 6.195121 7.210085 32 H 4.209789 4.631792 6.238429 6.636296 7.162511 33 H 4.159480 4.621449 6.173517 6.511281 7.012827 34 O 3.283692 3.368439 5.135387 6.162086 7.014293 35 H 2.823376 2.849338 4.432464 5.623277 6.577003 36 O 3.195173 3.266713 5.034281 6.085813 6.949333 37 H 4.008232 3.926765 5.897798 7.040398 7.899536 26 27 28 29 30 26 H 0.000000 27 H 1.780193 0.000000 28 H 1.780245 1.785857 0.000000 29 H 3.625210 2.340253 2.341621 0.000000 30 H 5.946324 4.654752 4.656495 2.432385 0.000000 31 H 8.138115 7.273171 7.275009 5.561001 3.803932 32 H 8.223241 6.870429 7.109644 4.862489 2.532589 33 H 8.078252 6.939123 6.724808 4.689448 2.343337 34 O 7.953358 6.755982 7.280513 5.290407 3.622121 35 H 7.446131 6.354078 6.960384 5.161894 3.900329 36 O 7.882961 7.224945 6.697034 5.253977 3.626516 37 H 8.842973 8.141996 7.637558 6.117120 4.283146 31 32 33 34 35 31 H 0.000000 32 H 2.906345 0.000000 33 H 2.970937 1.765495 0.000000 34 O 2.221114 2.320376 3.566288 0.000000 35 H 2.483737 3.149334 4.227514 0.964915 0.000000 36 O 2.223819 3.663374 2.505188 4.120343 4.399185 37 H 2.396477 3.805450 2.650988 4.378438 4.785461 36 37 36 O 0.000000 37 H 0.966400 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.220915 -0.476859 -0.745903 2 6 0 1.701282 -0.336987 -0.492822 3 6 0 2.500727 -1.468781 -0.300028 4 6 0 3.866630 -1.356788 -0.088072 5 6 0 4.437256 -0.088941 -0.068057 6 6 0 3.670334 1.058471 -0.257577 7 6 0 2.308492 0.926550 -0.470462 8 1 0 1.684253 1.798561 -0.626776 9 1 0 4.141526 2.030503 -0.240166 10 7 0 5.872779 0.041136 0.156409 11 8 0 6.535091 -0.982797 0.325691 12 8 0 6.363972 1.169924 0.167537 13 1 0 4.482738 -2.231057 0.062838 14 1 0 2.047831 -2.452688 -0.313283 15 6 0 -0.645239 0.330096 0.191713 16 6 0 -2.112567 0.224329 0.181907 17 6 0 -2.801722 -0.608329 -0.698402 18 6 0 -4.194255 -0.686942 -0.696025 19 6 0 -4.928392 0.081121 0.206198 20 6 0 -4.253388 0.919907 1.100314 21 6 0 -2.871848 0.983899 1.085067 22 1 0 -2.364764 1.635165 1.787899 23 1 0 -4.830061 1.511533 1.801342 24 8 0 -6.292249 0.083555 0.295108 25 6 0 -7.027473 -0.758162 -0.591979 26 1 0 -8.076065 -0.601379 -0.350342 27 1 0 -6.849359 -0.484571 -1.635113 28 1 0 -6.772267 -1.810173 -0.440909 29 1 0 -4.686220 -1.345572 -1.397853 30 1 0 -2.257459 -1.213631 -1.412297 31 1 0 -0.194089 0.992860 0.899370 32 1 0 0.011446 -0.145720 -1.766756 33 1 0 -0.057308 -1.526688 -0.668953 34 8 0 -0.585829 1.979390 -1.051693 35 1 0 -1.319893 2.507616 -0.715260 36 8 0 -0.490761 -1.040296 1.750036 37 1 0 0.463934 -1.086408 1.892726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1783169 0.0974678 0.0951986 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.5145071497 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.49D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000083 0.000000 -0.000001 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23536803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 512. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 2082 973. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2154. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-14 for 2742 2736. Error on total polarization charges = 0.02543 SCF Done: E(RB3LYP) = -1012.37351303 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003356 -0.000000991 0.000005016 2 6 0.000000320 -0.000003476 -0.000002155 3 6 -0.000004170 0.000006510 0.000001540 4 6 -0.000000690 0.000003140 -0.000006008 5 6 -0.000006797 0.000001527 -0.000190038 6 6 -0.000003891 -0.000002570 -0.000007186 7 6 -0.000005172 -0.000000986 0.000004331 8 1 -0.000001200 -0.000000264 -0.000003657 9 1 -0.000001621 -0.000003162 -0.000000836 10 7 -0.000001834 0.000000517 0.000178101 11 8 0.000004389 0.000008887 0.000012172 12 8 -0.000011407 -0.000005604 0.000011090 13 1 -0.000004706 0.000004130 0.000000317 14 1 -0.000003555 0.000003639 0.000000752 15 6 0.000009769 0.000001061 -0.000002102 16 6 -0.000001798 0.000003225 -0.000000077 17 6 -0.000008174 0.000002753 -0.000001149 18 6 0.000003381 -0.000000811 0.000000678 19 6 -0.000003440 0.000001141 0.000001468 20 6 0.000003226 -0.000000053 -0.000000125 21 6 0.000013966 -0.000003834 0.000001130 22 1 0.000007096 -0.000002151 0.000000239 23 1 0.000006658 -0.000001960 0.000000388 24 8 0.000015086 -0.000003658 -0.000003067 25 6 -0.000001577 -0.000000176 0.000000768 26 1 0.000002611 0.000000093 -0.000000166 27 1 0.000002404 -0.000001038 0.000001254 28 1 0.000002684 0.000000180 -0.000000384 29 1 -0.000000541 0.000000353 -0.000000170 30 1 -0.000002349 0.000000603 0.000000178 31 1 0.000000813 -0.000005765 -0.000002566 32 1 0.000000193 0.000000632 -0.000003200 33 1 -0.000002382 0.000001999 0.000000440 34 8 0.000003928 0.000007188 -0.000009106 35 1 0.000000309 -0.000013622 0.000007266 36 8 -0.000009346 0.000001347 0.000004210 37 1 0.000001173 0.000001195 0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190038 RMS 0.000025144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201514 RMS 0.000014762 Search for a saddle point. Step number 67 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 32 33 36 38 39 41 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03897 0.00108 0.00173 0.00215 0.00362 Eigenvalues --- 0.00382 0.00658 0.00884 0.01293 0.01447 Eigenvalues --- 0.01524 0.01595 0.01722 0.01814 0.01908 Eigenvalues --- 0.02094 0.02179 0.02235 0.02335 0.02393 Eigenvalues --- 0.02555 0.02613 0.02658 0.02717 0.02838 Eigenvalues --- 0.02878 0.03141 0.03175 0.03623 0.03670 Eigenvalues --- 0.04036 0.04517 0.04840 0.06116 0.07357 Eigenvalues --- 0.07759 0.08345 0.08792 0.08850 0.09022 Eigenvalues --- 0.10181 0.10774 0.10834 0.11077 0.11557 Eigenvalues --- 0.11811 0.11843 0.12127 0.12363 0.12713 Eigenvalues --- 0.13648 0.14738 0.15930 0.17694 0.18216 Eigenvalues --- 0.18579 0.18795 0.19037 0.19177 0.19557 Eigenvalues --- 0.19656 0.20179 0.22146 0.23592 0.23979 Eigenvalues --- 0.25008 0.27124 0.27445 0.29440 0.29722 Eigenvalues --- 0.31377 0.32507 0.32671 0.33069 0.33182 Eigenvalues --- 0.33214 0.33484 0.34002 0.34522 0.34701 Eigenvalues --- 0.34713 0.34914 0.34963 0.35307 0.35315 Eigenvalues --- 0.35635 0.38130 0.38731 0.38994 0.39267 Eigenvalues --- 0.41287 0.42382 0.43385 0.43433 0.44039 Eigenvalues --- 0.44810 0.48006 0.48630 0.49477 0.49520 Eigenvalues --- 0.50764 0.61709 0.91671 1.04353 1.80592 Eigenvectors required to have negative eigenvalues: R20 R21 D12 D16 D8 1 -0.59022 0.50493 -0.21296 -0.20553 -0.20103 D50 D47 D49 D48 D7 1 0.19200 -0.17513 0.17320 -0.15633 0.15404 RFO step: Lambda0=2.172022978D-12 Lambda=-4.52390843D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029306 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85036 -0.00000 0.00000 -0.00001 -0.00001 2.85035 R2 2.85375 0.00000 0.00000 0.00001 0.00001 2.85377 R3 2.06636 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R4 2.05752 -0.00000 0.00000 -0.00001 -0.00001 2.05751 R5 2.64375 0.00000 0.00000 -0.00000 -0.00000 2.64375 R6 2.64948 0.00000 0.00000 0.00000 0.00000 2.64948 R7 2.62064 -0.00000 0.00000 0.00000 0.00000 2.62064 R8 2.04699 0.00000 0.00000 -0.00000 -0.00000 2.04698 R9 2.62764 0.00001 0.00000 -0.00001 -0.00001 2.62763 R10 2.04118 -0.00000 0.00000 0.00000 0.00000 2.04118 R11 2.63252 0.00001 0.00000 -0.00001 -0.00001 2.63251 R12 2.75669 0.00020 0.00000 0.00017 0.00017 2.75686 R13 2.61666 -0.00000 0.00000 0.00000 0.00000 2.61667 R14 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R15 2.04799 0.00000 0.00000 -0.00000 -0.00000 2.04799 R16 2.32655 0.00002 0.00000 -0.00001 -0.00001 2.32655 R17 2.32640 0.00001 0.00000 -0.00000 -0.00000 2.32640 R18 2.78010 -0.00000 0.00000 0.00000 0.00000 2.78011 R19 2.02083 0.00001 0.00000 0.00002 0.00002 2.02085 R20 3.90482 -0.00000 0.00000 -0.00010 -0.00010 3.90471 R21 3.93236 -0.00000 0.00000 -0.00000 -0.00000 3.93236 R22 2.63425 0.00000 0.00000 -0.00000 -0.00000 2.63425 R23 2.65179 -0.00000 0.00000 0.00000 0.00000 2.65179 R24 2.63570 -0.00000 0.00000 0.00001 0.00001 2.63570 R25 2.04602 0.00000 0.00000 -0.00000 -0.00000 2.04602 R26 2.63404 0.00000 0.00000 -0.00000 -0.00000 2.63404 R27 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R28 2.64470 0.00000 0.00000 0.00000 0.00000 2.64470 R29 2.58279 0.00000 0.00000 0.00001 0.00001 2.58280 R30 2.61369 0.00000 0.00000 -0.00000 -0.00000 2.61369 R31 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R32 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R33 2.69640 -0.00000 0.00000 -0.00000 -0.00000 2.69639 R34 2.05495 0.00000 0.00000 0.00000 0.00000 2.05495 R35 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R36 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R37 4.20241 -0.00001 0.00000 0.00004 0.00004 4.20245 R38 1.82342 0.00000 0.00000 0.00000 0.00000 1.82343 R39 1.82623 -0.00000 0.00000 -0.00000 -0.00000 1.82623 A1 1.99237 0.00000 0.00000 -0.00002 -0.00002 1.99234 A2 1.89291 0.00000 0.00000 0.00001 0.00001 1.89292 A3 1.90535 -0.00000 0.00000 0.00000 0.00000 1.90536 A4 1.88384 0.00000 0.00000 -0.00000 -0.00000 1.88384 A5 1.90159 -0.00000 0.00000 -0.00001 -0.00001 1.90158 A6 1.88497 -0.00000 0.00000 0.00002 0.00002 1.88499 A7 2.10475 0.00000 0.00000 0.00002 0.00002 2.10477 A8 2.10750 -0.00000 0.00000 -0.00002 -0.00002 2.10748 A9 2.07076 0.00000 0.00000 0.00000 0.00000 2.07076 A10 2.11596 0.00000 0.00000 -0.00000 -0.00000 2.11596 A11 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A12 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A13 2.07149 0.00000 0.00000 -0.00001 -0.00001 2.07148 A14 2.11507 -0.00000 0.00000 0.00001 0.00001 2.11507 A15 2.09662 -0.00000 0.00000 0.00001 0.00001 2.09662 A16 2.12132 -0.00000 0.00000 0.00002 0.00002 2.12134 A17 2.07986 0.00000 0.00000 -0.00001 -0.00001 2.07984 A18 2.08201 0.00000 0.00000 -0.00001 -0.00001 2.08200 A19 2.07589 0.00000 0.00000 -0.00002 -0.00002 2.07588 A20 2.09297 -0.00000 0.00000 0.00001 0.00001 2.09298 A21 2.11431 -0.00000 0.00000 0.00001 0.00001 2.11432 A22 2.11094 0.00000 0.00000 0.00000 0.00000 2.11094 A23 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A24 2.10833 0.00000 0.00000 -0.00000 -0.00000 2.10832 A25 2.06733 0.00000 0.00000 -0.00001 -0.00001 2.06732 A26 2.06665 0.00000 0.00000 -0.00001 -0.00001 2.06664 A27 2.14921 -0.00001 0.00000 0.00002 0.00002 2.14922 A28 2.12882 -0.00000 0.00000 -0.00000 -0.00000 2.12881 A29 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A30 1.60721 0.00000 0.00000 0.00003 0.00003 1.60724 A31 1.64133 0.00000 0.00000 -0.00005 -0.00005 1.64127 A32 2.05980 -0.00000 0.00000 0.00000 0.00000 2.05980 A33 1.65294 -0.00000 0.00000 -0.00001 -0.00001 1.65292 A34 1.60249 0.00000 0.00000 0.00001 0.00001 1.60250 A35 1.46197 -0.00000 0.00000 0.00002 0.00002 1.46199 A36 2.14152 -0.00000 0.00000 -0.00001 -0.00001 2.14151 A37 2.09032 0.00000 0.00000 0.00001 0.00001 2.09033 A38 2.05135 -0.00000 0.00000 -0.00000 -0.00000 2.05135 A39 2.12490 0.00000 0.00000 0.00000 0.00000 2.12490 A40 2.09649 -0.00000 0.00000 -0.00000 -0.00000 2.09649 A41 2.06179 0.00000 0.00000 -0.00000 -0.00000 2.06179 A42 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A43 2.08019 -0.00000 0.00000 -0.00000 -0.00000 2.08019 A44 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A45 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08260 A46 2.17567 -0.00000 0.00000 -0.00000 -0.00000 2.17567 A47 2.02491 0.00000 0.00000 0.00000 0.00000 2.02491 A48 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A49 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 A50 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A51 2.12060 -0.00000 0.00000 0.00000 0.00000 2.12060 A52 2.08214 0.00000 0.00000 -0.00000 -0.00000 2.08214 A53 2.08044 0.00000 0.00000 -0.00000 -0.00000 2.08044 A54 2.06313 -0.00000 0.00000 -0.00001 -0.00001 2.06312 A55 1.84800 0.00000 0.00000 0.00000 0.00000 1.84800 A56 1.94089 -0.00000 0.00000 -0.00000 -0.00000 1.94089 A57 1.94071 -0.00000 0.00000 0.00000 0.00000 1.94071 A58 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A59 1.91050 0.00000 0.00000 -0.00000 -0.00000 1.91050 A60 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A61 1.77753 -0.00000 0.00000 0.00004 0.00004 1.77757 A62 1.78783 0.00000 0.00000 -0.00003 -0.00003 1.78780 A63 1.53910 -0.00000 0.00000 -0.00070 -0.00070 1.53841 A64 3.24854 0.00000 0.00000 -0.00003 -0.00003 3.24851 A65 2.94014 -0.00000 0.00000 0.00003 0.00003 2.94017 D1 2.20631 -0.00000 0.00000 -0.00036 -0.00036 2.20595 D2 -0.95601 -0.00000 0.00000 -0.00036 -0.00036 -0.95637 D3 -1.97615 0.00000 0.00000 -0.00037 -0.00037 -1.97653 D4 1.14471 0.00000 0.00000 -0.00037 -0.00037 1.14434 D5 0.07367 0.00000 0.00000 -0.00034 -0.00034 0.07333 D6 -3.08865 -0.00000 0.00000 -0.00033 -0.00033 -3.08898 D7 -3.03951 -0.00000 0.00000 0.00007 0.00007 -3.03945 D8 0.08692 -0.00000 0.00000 0.00003 0.00003 0.08695 D9 1.55306 -0.00000 0.00000 0.00007 0.00007 1.55313 D10 -1.38708 0.00000 0.00000 0.00004 0.00004 -1.38704 D11 1.13789 -0.00000 0.00000 0.00007 0.00007 1.13796 D12 -2.01886 -0.00000 0.00000 0.00004 0.00004 -2.01883 D13 -0.55272 -0.00000 0.00000 0.00007 0.00007 -0.55264 D14 2.79032 0.00000 0.00000 0.00005 0.00005 2.79037 D15 -0.90482 -0.00000 0.00000 0.00005 0.00005 -0.90477 D16 2.22162 -0.00000 0.00000 0.00001 0.00001 2.22163 D17 -2.59542 -0.00000 0.00000 0.00005 0.00005 -2.59537 D18 0.74762 0.00000 0.00000 0.00002 0.00002 0.74764 D19 3.12305 0.00000 0.00000 0.00000 0.00000 3.12305 D20 -0.02134 -0.00000 0.00000 -0.00001 -0.00001 -0.02135 D21 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D22 3.14055 0.00000 0.00000 -0.00001 -0.00001 3.14053 D23 -3.12528 -0.00000 0.00000 -0.00007 -0.00007 -3.12535 D24 0.01366 -0.00000 0.00000 -0.00003 -0.00003 0.01363 D25 -0.00402 -0.00000 0.00000 -0.00006 -0.00006 -0.00408 D26 3.13492 -0.00000 0.00000 -0.00003 -0.00003 3.13490 D27 0.00127 0.00000 0.00000 0.00006 0.00006 0.00133 D28 3.13923 -0.00000 0.00000 0.00002 0.00002 3.13925 D29 -3.13754 0.00000 0.00000 0.00007 0.00007 -3.13747 D30 0.00042 0.00000 0.00000 0.00003 0.00003 0.00045 D31 -0.00214 -0.00000 0.00000 -0.00006 -0.00006 -0.00220 D32 3.13973 -0.00000 0.00000 -0.00005 -0.00005 3.13968 D33 -3.14015 0.00000 0.00000 -0.00001 -0.00001 -3.14016 D34 0.00173 0.00000 0.00000 -0.00001 -0.00001 0.00172 D35 -0.00006 -0.00000 0.00000 -0.00001 -0.00001 -0.00007 D36 -3.13803 0.00000 0.00000 0.00003 0.00003 -3.13800 D37 3.14124 -0.00000 0.00000 -0.00001 -0.00001 3.14123 D38 0.00328 0.00000 0.00000 0.00002 0.00002 0.00330 D39 -0.00367 0.00000 0.00000 0.00097 0.00097 -0.00270 D40 3.13798 0.00000 0.00000 0.00097 0.00097 3.13895 D41 3.13820 0.00000 0.00000 0.00098 0.00098 3.13918 D42 -0.00334 0.00000 0.00000 0.00098 0.00098 -0.00236 D43 0.00319 0.00000 0.00000 0.00007 0.00007 0.00326 D44 -3.13568 0.00000 0.00000 0.00003 0.00003 -3.13565 D45 3.14111 0.00000 0.00000 0.00003 0.00003 3.14114 D46 0.00224 0.00000 0.00000 -0.00000 -0.00000 0.00223 D47 -0.01504 -0.00001 0.00000 0.00007 0.00007 -0.01496 D48 3.12792 -0.00001 0.00000 0.00007 0.00007 3.12799 D49 3.14143 -0.00001 0.00000 0.00011 0.00011 3.14154 D50 0.00120 -0.00001 0.00000 0.00011 0.00011 0.00131 D51 1.65035 -0.00001 0.00000 0.00010 0.00010 1.65045 D52 -1.48988 -0.00001 0.00000 0.00010 0.00010 -1.48978 D53 -1.68892 -0.00001 0.00000 0.00014 0.00014 -1.68879 D54 1.45403 -0.00001 0.00000 0.00014 0.00014 1.45417 D55 2.85393 0.00001 0.00000 0.00001 0.00001 2.85394 D56 0.71904 0.00001 0.00000 0.00001 0.00001 0.71906 D57 -1.33555 0.00001 0.00000 0.00001 0.00001 -1.33555 D58 1.01301 0.00000 0.00000 0.00163 0.00163 1.01464 D59 -3.13685 0.00000 0.00000 0.00162 0.00162 -3.13522 D60 -3.13449 0.00000 0.00000 0.00000 0.00000 -3.13449 D61 0.00236 0.00000 0.00000 0.00000 0.00000 0.00237 D62 0.00577 0.00000 0.00000 0.00000 0.00000 0.00577 D63 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D64 3.13299 -0.00000 0.00000 -0.00001 -0.00001 3.13298 D65 -0.00974 -0.00000 0.00000 -0.00002 -0.00002 -0.00976 D66 -0.00731 -0.00000 0.00000 -0.00001 -0.00001 -0.00732 D67 3.13314 -0.00000 0.00000 -0.00002 -0.00002 3.13313 D68 -0.00110 -0.00000 0.00000 0.00001 0.00001 -0.00109 D69 3.14012 -0.00000 0.00000 0.00001 0.00001 3.14013 D70 -3.13804 0.00000 0.00000 0.00001 0.00001 -3.13803 D71 0.00317 0.00000 0.00000 0.00001 0.00001 0.00318 D72 -0.00226 -0.00000 0.00000 -0.00001 -0.00001 -0.00227 D73 3.14051 -0.00000 0.00000 0.00001 0.00001 3.14052 D74 3.13972 0.00000 0.00000 -0.00001 -0.00001 3.13971 D75 -0.00070 0.00000 0.00000 0.00001 0.00001 -0.00069 D76 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 D77 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13781 D78 3.14126 0.00000 0.00000 -0.00002 -0.00002 3.14124 D79 0.00270 0.00000 0.00000 -0.00002 -0.00002 0.00269 D80 0.00230 -0.00000 0.00000 -0.00017 -0.00017 0.00214 D81 -3.13815 -0.00000 0.00000 -0.00014 -0.00014 -3.13829 D82 0.00417 0.00000 0.00000 0.00001 0.00001 0.00418 D83 -3.13628 0.00000 0.00000 0.00001 0.00001 -3.13627 D84 -3.14052 0.00000 0.00000 0.00001 0.00001 -3.14051 D85 0.00222 0.00000 0.00000 0.00001 0.00001 0.00223 D86 3.14066 0.00000 0.00000 0.00017 0.00017 3.14083 D87 -1.06894 0.00000 0.00000 0.00017 0.00017 -1.06877 D88 1.06705 0.00000 0.00000 0.00017 0.00017 1.06722 D89 -2.10545 -0.00000 0.00000 -0.00143 -0.00143 -2.10688 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001774 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-2.261759D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5083 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5101 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,33) 1.0888 -DE/DX = 0.0 ! ! R5 R(2,3) 1.399 -DE/DX = 0.0 ! ! R6 R(2,7) 1.402 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3868 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0832 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3905 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0801 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3931 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4588 -DE/DX = 0.0002 ! ! R13 R(6,7) 1.3847 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0804 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0837 -DE/DX = 0.0 ! ! R16 R(10,11) 1.2312 -DE/DX = 0.0 ! ! R17 R(10,12) 1.2311 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4712 -DE/DX = 0.0 ! ! R19 R(15,31) 1.0694 -DE/DX = 0.0 ! ! R20 R(15,34) 2.0663 -DE/DX = 0.0 ! ! R21 R(15,36) 2.0809 -DE/DX = 0.0 ! ! R22 R(16,17) 1.394 -DE/DX = 0.0 ! ! R23 R(16,21) 1.4033 -DE/DX = 0.0 ! ! R24 R(17,18) 1.3948 -DE/DX = 0.0 ! ! R25 R(17,30) 1.0827 -DE/DX = 0.0 ! ! R26 R(18,19) 1.3939 -DE/DX = 0.0 ! ! R27 R(18,29) 1.0809 -DE/DX = 0.0 ! ! R28 R(19,20) 1.3995 -DE/DX = 0.0 ! ! R29 R(19,24) 1.3668 -DE/DX = 0.0 ! ! R30 R(20,21) 1.3831 -DE/DX = 0.0 ! ! R31 R(20,23) 1.0835 -DE/DX = 0.0 ! ! R32 R(21,22) 1.0841 -DE/DX = 0.0 ! ! R33 R(24,25) 1.4269 -DE/DX = 0.0 ! ! R34 R(25,26) 1.0874 -DE/DX = 0.0 ! ! R35 R(25,27) 1.093 -DE/DX = 0.0 ! ! R36 R(25,28) 1.093 -DE/DX = 0.0 ! ! R37 R(31,36) 2.2238 -DE/DX = 0.0 ! ! R38 R(34,35) 0.9649 -DE/DX = 0.0 ! ! R39 R(36,37) 0.9664 -DE/DX = 0.0 ! ! A1 A(2,1,15) 114.1541 -DE/DX = 0.0 ! ! A2 A(2,1,32) 108.4558 -DE/DX = 0.0 ! ! A3 A(2,1,33) 109.1686 -DE/DX = 0.0 ! ! A4 A(15,1,32) 107.936 -DE/DX = 0.0 ! ! A5 A(15,1,33) 108.9529 -DE/DX = 0.0 ! ! A6 A(32,1,33) 108.0006 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5931 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7507 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.6458 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.2358 -DE/DX = 0.0 ! ! A11 A(2,3,14) 119.6183 -DE/DX = 0.0 ! ! A12 A(4,3,14) 119.1456 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.6878 -DE/DX = 0.0 ! ! A14 A(3,4,13) 121.1845 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.1274 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.5424 -DE/DX = 0.0 ! ! A17 A(4,5,10) 119.1669 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.2906 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.9399 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.9186 -DE/DX = 0.0 ! ! A21 A(7,6,9) 121.1412 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.9479 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.2537 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.7983 -DE/DX = 0.0 ! ! A25 A(5,10,11) 118.4492 -DE/DX = 0.0 ! ! A26 A(5,10,12) 118.4104 -DE/DX = 0.0 ! ! A27 A(11,10,12) 123.1404 -DE/DX = 0.0 ! ! A28 A(1,15,16) 121.9721 -DE/DX = 0.0 ! ! A29 A(1,15,31) 120.0045 -DE/DX = 0.0 ! ! A30 A(1,15,34) 92.0865 -DE/DX = 0.0 ! ! A31 A(1,15,36) 94.0412 -DE/DX = 0.0 ! ! A32 A(16,15,31) 118.0179 -DE/DX = 0.0 ! ! A33 A(16,15,34) 94.7063 -DE/DX = 0.0 ! ! A34 A(16,15,36) 91.8159 -DE/DX = 0.0 ! ! A35 A(31,15,34) 83.7649 -DE/DX = 0.0 ! ! A36 A(15,16,17) 122.6999 -DE/DX = 0.0 ! ! A37 A(15,16,21) 119.7664 -DE/DX = 0.0 ! ! A38 A(17,16,21) 117.5336 -DE/DX = 0.0 ! ! A39 A(16,17,18) 121.7478 -DE/DX = 0.0 ! ! A40 A(16,17,30) 120.1199 -DE/DX = 0.0 ! ! A41 A(18,17,30) 118.1317 -DE/DX = 0.0 ! ! A42 A(17,18,19) 119.7288 -DE/DX = 0.0 ! ! A43 A(17,18,29) 119.1862 -DE/DX = 0.0 ! ! A44 A(19,18,29) 121.085 -DE/DX = 0.0 ! ! A45 A(18,19,20) 119.3245 -DE/DX = 0.0 ! ! A46 A(18,19,24) 124.6568 -DE/DX = 0.0 ! ! A47 A(20,19,24) 116.0187 -DE/DX = 0.0 ! ! A48 A(19,20,21) 120.1625 -DE/DX = 0.0 ! ! A49 A(19,20,23) 118.9407 -DE/DX = 0.0 ! ! A50 A(21,20,23) 120.8965 -DE/DX = 0.0 ! ! A51 A(16,21,20) 121.5015 -DE/DX = 0.0 ! ! A52 A(16,21,22) 119.2979 -DE/DX = 0.0 ! ! A53 A(20,21,22) 119.2006 -DE/DX = 0.0 ! ! A54 A(19,24,25) 118.2086 -DE/DX = 0.0 ! ! A55 A(24,25,26) 105.8826 -DE/DX = 0.0 ! ! A56 A(24,25,27) 111.2047 -DE/DX = 0.0 ! ! A57 A(24,25,28) 111.1946 -DE/DX = 0.0 ! ! A58 A(26,25,27) 109.4577 -DE/DX = 0.0 ! ! A59 A(26,25,28) 109.4634 -DE/DX = 0.0 ! ! A60 A(27,25,28) 109.5588 -DE/DX = 0.0 ! ! A61 A(15,34,35) 101.845 -DE/DX = 0.0 ! ! A62 A(15,36,37) 102.4349 -DE/DX = 0.0 ! ! A63 A(31,36,37) 88.1842 -DE/DX = 0.0 ! ! A64 L(34,15,36,1,-1) 186.1277 -DE/DX = 0.0 ! ! A65 L(34,15,36,1,-2) 168.4578 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 126.4122 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) -54.7753 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) -113.2253 -DE/DX = 0.0 ! ! D4 D(32,1,2,7) 65.5872 -DE/DX = 0.0 ! ! D5 D(33,1,2,3) 4.2212 -DE/DX = 0.0 ! ! D6 D(33,1,2,7) -176.9663 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -174.1512 -DE/DX = 0.0 ! ! D8 D(2,1,15,31) 4.9802 -DE/DX = 0.0 ! ! D9 D(2,1,15,34) 88.984 -DE/DX = 0.0 ! ! D10 D(2,1,15,36) -79.4738 -DE/DX = 0.0 ! ! D11 D(32,1,15,16) 65.1963 -DE/DX = 0.0 ! ! D12 D(32,1,15,31) -115.6723 -DE/DX = 0.0 ! ! D13 D(32,1,15,34) -31.6685 -DE/DX = 0.0 ! ! D14 D(32,1,15,36) 159.8737 -DE/DX = 0.0 ! ! D15 D(33,1,15,16) -51.8421 -DE/DX = 0.0 ! ! D16 D(33,1,15,31) 127.2893 -DE/DX = 0.0 ! ! D17 D(33,1,15,34) -148.7069 -DE/DX = 0.0 ! ! D18 D(33,1,15,36) 42.8353 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 178.9374 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) -1.2228 -DE/DX = 0.0 ! ! D21 D(7,2,3,4) 0.1003 -DE/DX = 0.0 ! ! D22 D(7,2,3,14) 179.9401 -DE/DX = 0.0 ! ! D23 D(1,2,7,6) -179.0655 -DE/DX = 0.0 ! ! D24 D(1,2,7,8) 0.7826 -DE/DX = 0.0 ! ! D25 D(3,2,7,6) -0.2303 -DE/DX = 0.0 ! ! D26 D(3,2,7,8) 179.6178 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) 0.0726 -DE/DX = 0.0 ! ! D28 D(2,3,4,13) 179.8648 -DE/DX = 0.0 ! ! D29 D(14,3,4,5) -179.768 -DE/DX = 0.0 ! ! D30 D(14,3,4,13) 0.0242 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -0.1229 -DE/DX = 0.0 ! ! D32 D(3,4,5,10) 179.8935 -DE/DX = 0.0 ! ! D33 D(13,4,5,6) -179.9173 -DE/DX = 0.0 ! ! D34 D(13,4,5,10) 0.0991 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) -0.0035 -DE/DX = 0.0 ! ! D36 D(4,5,6,9) -179.7957 -DE/DX = 0.0 ! ! D37 D(10,5,6,7) 179.9801 -DE/DX = 0.0 ! ! D38 D(10,5,6,9) 0.1879 -DE/DX = 0.0 ! ! D39 D(4,5,10,11) -0.2103 -DE/DX = 0.0 ! ! D40 D(4,5,10,12) 179.7929 -DE/DX = 0.0 ! ! D41 D(6,5,10,11) 179.8058 -DE/DX = 0.0 ! ! D42 D(6,5,10,12) -0.1911 -DE/DX = 0.0 ! ! D43 D(5,6,7,2) 0.1829 -DE/DX = 0.0 ! ! D44 D(5,6,7,8) -179.6613 -DE/DX = 0.0 ! ! D45 D(9,6,7,2) 179.9725 -DE/DX = 0.0 ! ! D46 D(9,6,7,8) 0.1282 -DE/DX = 0.0 ! ! D47 D(1,15,16,17) -0.8616 -DE/DX = 0.0 ! ! D48 D(1,15,16,21) 179.2165 -DE/DX = 0.0 ! ! D49 D(31,15,16,17) 179.9904 -DE/DX = 0.0 ! ! D50 D(31,15,16,21) 0.0686 -DE/DX = 0.0 ! ! D51 D(34,15,16,17) 94.5581 -DE/DX = 0.0 ! ! D52 D(34,15,16,21) -85.3637 -DE/DX = 0.0 ! ! D53 D(36,15,16,17) -96.7682 -DE/DX = 0.0 ! ! D54 D(36,15,16,21) 83.3099 -DE/DX = 0.0 ! ! D55 D(1,15,34,35) 163.5183 -DE/DX = 0.0 ! ! D56 D(16,15,34,35) 41.1981 -DE/DX = 0.0 ! ! D57 D(31,15,34,35) -76.5215 -DE/DX = 0.0 ! ! D58 D(1,15,36,37) 58.041 -DE/DX = 0.0 ! ! D59 D(16,15,36,37) -179.7281 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -179.593 -DE/DX = 0.0 ! ! D61 D(15,16,17,30) 0.1355 -DE/DX = 0.0 ! ! D62 D(21,16,17,18) 0.3305 -DE/DX = 0.0 ! ! D63 D(21,16,17,30) -179.941 -DE/DX = 0.0 ! ! D64 D(15,16,21,20) 179.507 -DE/DX = 0.0 ! ! D65 D(15,16,21,22) -0.5583 -DE/DX = 0.0 ! ! D66 D(17,16,21,20) -0.4188 -DE/DX = 0.0 ! ! D67 D(17,16,21,22) 179.5158 -DE/DX = 0.0 ! ! D68 D(16,17,18,19) -0.0629 -DE/DX = 0.0 ! ! D69 D(16,17,18,29) 179.9155 -DE/DX = 0.0 ! ! D70 D(30,17,18,19) -179.7966 -DE/DX = 0.0 ! ! D71 D(30,17,18,29) 0.1818 -DE/DX = 0.0 ! ! D72 D(17,18,19,20) -0.1292 -DE/DX = 0.0 ! ! D73 D(17,18,19,24) 179.9381 -DE/DX = 0.0 ! ! D74 D(29,18,19,20) 179.8928 -DE/DX = 0.0 ! ! D75 D(29,18,19,24) -0.0399 -DE/DX = 0.0 ! ! D76 D(18,19,20,21) 0.0426 -DE/DX = 0.0 ! ! D77 D(18,19,20,23) -179.7836 -DE/DX = 0.0 ! ! D78 D(24,19,20,21) 179.981 -DE/DX = 0.0 ! ! D79 D(24,19,20,23) 0.1548 -DE/DX = 0.0 ! ! D80 D(18,19,24,25) 0.132 -DE/DX = 0.0 ! ! D81 D(20,19,24,25) -179.8027 -DE/DX = 0.0 ! ! D82 D(19,20,21,16) 0.2389 -DE/DX = 0.0 ! ! D83 D(19,20,21,22) -179.6958 -DE/DX = 0.0 ! ! D84 D(23,20,21,16) -179.9383 -DE/DX = 0.0 ! ! D85 D(23,20,21,22) 0.127 -DE/DX = 0.0 ! ! D86 D(19,24,25,26) 179.9463 -DE/DX = 0.0 ! ! D87 D(19,24,25,27) -61.2459 -DE/DX = 0.0 ! ! D88 D(19,24,25,28) 61.1373 -DE/DX = 0.0 ! ! D89 D(37,31,36,15) -120.6333 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041922 0.025458 -0.027322 2 6 0 0.070183 0.001733 1.480570 3 6 0 1.195391 0.452967 2.178806 4 6 0 1.227390 0.457473 3.565210 5 6 0 0.113044 0.000483 4.260079 6 6 0 -1.023821 -0.454582 3.595929 7 6 0 -1.038191 -0.449068 2.211335 8 1 0 -1.908767 -0.791290 1.664075 9 1 0 -1.876275 -0.800851 4.162136 10 7 0 0.136294 -0.001563 5.718670 11 8 0 1.150235 0.400507 6.289646 12 8 0 -0.859248 -0.405454 6.319774 13 1 0 2.097397 0.804022 4.103449 14 1 0 2.060875 0.803820 1.629985 15 6 0 -0.299328 -1.302646 -0.659945 16 6 0 -0.251581 -1.507083 -2.116056 17 6 0 0.092176 -0.492543 -3.008098 18 6 0 0.123028 -0.706191 -4.386044 19 6 0 -0.194846 -1.963099 -4.897926 20 6 0 -0.538496 -2.994992 -4.017166 21 6 0 -0.562149 -2.765631 -2.653416 22 1 0 -0.825711 -3.577465 -1.985049 23 1 0 -0.781030 -3.970514 -4.421577 24 8 0 -0.198210 -2.283008 -6.226709 25 6 0 0.149378 -1.266701 -7.166000 26 1 0 0.083227 -1.732402 -8.146439 27 1 0 -0.547107 -0.425888 -7.114554 28 1 0 1.168660 -0.908141 -7.001144 29 1 0 0.394093 0.110545 -5.040147 30 1 0 0.340431 0.494518 -2.638859 31 1 0 -0.572761 -2.133498 -0.044729 32 1 0 -0.707939 0.753810 -0.348075 33 1 0 1.011207 0.355031 -0.397915 34 8 0 -2.323596 -0.890473 -0.612897 35 1 0 -2.673040 -1.543075 -1.231816 36 8 0 1.618061 -2.075425 -0.421953 37 1 0 1.749872 -2.014490 0.533474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508344 0.000000 3 C 2.525917 1.399014 0.000000 4 C 3.807658 2.427457 1.386781 0.000000 5 C 4.288064 2.779840 2.389124 1.390485 0.000000 6 C 3.807124 2.424832 2.785101 2.429144 1.393069 7 C 2.530495 1.402045 2.409069 2.790636 2.392653 8 H 2.707968 2.139813 3.383625 3.874170 3.384355 9 H 4.681221 3.409346 3.865332 3.401828 2.146886 10 N 5.746830 4.238617 3.722757 2.457355 1.458778 11 O 6.424415 4.944972 4.111424 2.726124 2.314072 12 O 6.425218 4.944445 4.701707 3.561787 2.313543 13 H 4.679146 3.410683 2.154323 1.080144 2.146593 14 H 2.725561 2.151400 1.083219 2.135357 3.369983 15 C 1.510140 2.533722 3.657166 4.825020 5.106352 16 C 2.607227 3.913537 4.937748 6.190607 6.562073 17 C 3.025867 4.515854 5.386561 6.737924 7.284909 18 C 4.420446 5.909409 6.752101 8.111484 8.674960 19 C 5.266232 6.679522 7.605936 8.916647 9.371206 20 C 5.037743 6.290943 7.299647 8.516472 8.826673 21 C 3.879620 5.014778 6.066192 7.229257 7.476877 22 H 4.191245 5.061996 6.137338 7.162494 7.258415 23 H 5.996208 7.165099 8.187702 9.350378 9.588500 24 O 6.619598 8.043272 8.948763 10.267631 10.737036 25 C 7.255477 8.739472 9.559121 10.922168 11.496189 26 H 8.307336 9.781958 10.612419 11.969435 12.526990 27 H 7.125975 8.627865 9.496063 10.862160 11.401748 28 H 7.125681 8.600814 9.280345 10.654397 11.347029 29 H 5.025900 6.529663 7.271355 8.652566 9.305122 30 H 2.670065 4.157591 4.893115 6.267259 6.920341 31 H 2.244822 2.701689 3.841909 4.794302 4.853408 32 H 1.093468 2.124861 3.177782 4.375741 4.740949 33 H 1.088793 2.130505 2.585150 3.970338 4.757026 34 O 2.603364 3.302849 4.688465 5.646506 5.520590 35 H 3.358887 4.155568 5.530035 6.498231 6.348681 36 O 2.655872 3.214049 3.651761 4.739796 5.338154 37 H 2.719001 2.789893 3.017102 3.946518 4.541685 6 7 8 9 10 6 C 0.000000 7 C 1.384679 0.000000 8 H 2.151408 1.083749 0.000000 9 H 1.080357 2.152153 2.498291 0.000000 10 N 2.461122 3.725731 4.609303 2.666850 0.000000 11 O 3.565643 4.705700 5.672194 3.889643 1.231159 12 O 2.729254 4.112565 4.788098 2.417867 1.231080 13 H 3.403478 3.870690 4.954282 4.285922 2.665301 14 H 3.868315 3.392919 4.278269 4.948526 4.590207 15 C 4.399609 3.085249 2.872777 5.098140 6.524516 16 C 5.859256 4.523766 4.189035 6.523350 7.987488 17 C 6.697765 5.340609 5.091387 7.441916 8.740680 18 C 8.067866 6.703727 6.382741 8.779383 10.129261 19 C 8.666510 7.317453 6.882625 9.287775 10.801360 20 C 8.040425 6.747270 6.245835 8.573500 10.207961 21 C 6.678952 5.409149 4.934789 7.213810 8.844191 22 H 6.398356 5.238478 4.717191 6.826504 8.547503 23 H 8.757918 7.514136 6.958047 9.215555 10.927884 24 O 10.025417 8.675800 8.210707 10.627361 12.165893 25 C 10.856106 9.487532 9.079218 11.517246 12.946639 26 H 11.863456 10.497048 10.054846 12.498339 13.972826 27 H 10.721125 9.338839 8.891117 11.360943 12.858410 28 H 10.831004 9.484235 9.196208 11.571602 12.793800 29 H 8.769929 7.412732 7.145842 9.521934 10.762488 30 H 6.452484 5.129848 5.022692 7.269478 8.374727 31 H 4.034427 2.853726 2.550774 4.601392 6.185844 32 H 4.137047 2.847203 2.806790 4.911618 6.171605 33 H 4.554953 3.413911 3.753944 5.519754 6.189122 34 O 4.426469 3.134229 2.316576 4.796777 6.850544 35 H 5.216499 3.965460 3.087958 5.502768 7.653618 36 O 5.074450 4.078593 4.294069 5.903287 6.648593 37 H 4.416482 3.610963 4.019964 5.271532 5.791525 11 12 13 14 15 11 O 0.000000 12 O 2.165295 0.000000 13 H 2.416485 3.888017 0.000000 14 H 4.764910 5.655403 2.473734 0.000000 15 C 7.300601 7.059386 5.733434 3.905321 0.000000 16 C 8.732687 8.529131 7.038547 4.971976 1.471167 17 C 9.400270 9.376672 7.501739 5.202705 2.514631 18 C 10.781944 10.754992 8.845924 6.498307 3.797099 19 C 11.513369 11.344800 9.692063 7.440278 4.290408 20 C 10.982332 10.661188 9.344776 7.285466 3.767250 21 C 9.640283 9.283149 8.091405 6.161880 2.486630 22 H 9.391443 8.890043 8.050577 6.371539 2.684731 23 H 11.728850 11.317791 10.186147 8.215357 4.636748 24 O 12.871624 12.703402 11.023236 8.738399 5.653335 25 C 13.595430 13.550837 11.622528 9.236354 6.521609 26 H 14.631759 14.557485 12.670837 10.291841 7.508571 27 H 13.536487 13.437969 11.590931 9.207644 6.518595 28 H 13.355074 13.483767 11.274132 8.844391 6.520846 29 H 11.358699 11.440494 9.326709 6.910097 4.654472 30 H 8.965647 9.083297 6.974341 4.612875 2.748671 31 H 7.036633 6.601144 5.741615 4.285853 1.069379 32 H 6.901955 6.769564 5.261986 3.403168 2.119726 33 H 6.689160 7.014576 4.652276 2.327142 2.129332 34 O 7.834490 7.102217 6.682845 5.208141 2.066340 35 H 8.658369 7.849238 7.531998 6.008974 2.453437 36 O 7.169008 7.374059 5.385188 3.563227 2.080915 37 H 6.270988 6.548112 4.561743 3.040054 2.475922 16 17 18 19 20 16 C 0.000000 17 C 1.393987 0.000000 18 C 2.436105 1.394752 0.000000 19 C 2.819569 2.411715 1.393874 0.000000 20 C 2.431135 2.770960 2.410870 1.399513 0.000000 21 C 1.403265 2.391835 2.777186 2.411803 1.383105 22 H 2.152504 3.377261 3.861230 3.389546 2.133370 23 H 3.415295 3.854438 3.387386 2.144815 1.083519 24 O 4.183585 3.694529 2.444911 1.366754 2.346231 25 C 5.071537 4.229745 2.836022 2.397419 3.657228 26 H 6.043872 5.285819 3.898110 3.268545 4.362519 27 H 5.122626 4.156453 2.823547 2.720394 4.024200 28 H 5.122490 4.156436 2.823628 2.719487 4.021623 29 H 3.403516 2.141049 1.080918 2.160342 3.400085 30 H 2.151792 1.082708 2.131109 3.380797 3.853431 31 H 2.187681 3.452019 4.622591 4.870871 4.064924 32 H 2.906141 3.044553 4.373478 5.324097 5.248282 33 H 2.830920 2.894142 4.221402 5.203691 5.169451 34 O 2.633047 3.425097 4.500730 4.903425 4.382309 35 H 2.578108 3.450394 4.297386 4.445023 3.797699 36 O 2.586225 3.394406 4.452409 4.830485 4.292074 37 H 3.359060 4.196071 5.344149 5.769288 5.187132 21 22 23 24 25 21 C 0.000000 22 H 1.084092 0.000000 23 H 2.150824 2.468431 0.000000 24 O 3.624058 4.478958 2.538870 0.000000 25 C 4.807959 5.756100 3.963347 1.426872 0.000000 26 H 5.626489 6.495626 4.430653 2.016863 1.087435 27 H 5.037497 6.026764 4.457714 2.087796 1.093026 28 H 5.034750 6.021961 4.453491 2.087664 1.093014 29 H 3.857885 4.941960 4.291688 2.736394 2.544788 30 H 3.382815 4.285838 4.936828 4.569185 4.861420 31 H 2.684205 2.431844 4.751295 6.195121 7.210085 32 H 4.209789 4.631792 6.238429 6.636296 7.162511 33 H 4.159480 4.621449 6.173517 6.511281 7.012827 34 O 3.283692 3.368439 5.135387 6.162086 7.014293 35 H 2.823376 2.849338 4.432464 5.623277 6.577003 36 O 3.195173 3.266713 5.034281 6.085813 6.949333 37 H 4.008232 3.926765 5.897798 7.040398 7.899536 26 27 28 29 30 26 H 0.000000 27 H 1.780193 0.000000 28 H 1.780245 1.785857 0.000000 29 H 3.625210 2.340253 2.341621 0.000000 30 H 5.946324 4.654752 4.656495 2.432385 0.000000 31 H 8.138115 7.273171 7.275009 5.561001 3.803932 32 H 8.223241 6.870429 7.109644 4.862489 2.532589 33 H 8.078252 6.939123 6.724808 4.689448 2.343337 34 O 7.953358 6.755982 7.280513 5.290407 3.622121 35 H 7.446131 6.354078 6.960384 5.161894 3.900329 36 O 7.882961 7.224945 6.697034 5.253977 3.626516 37 H 8.842973 8.141996 7.637558 6.117120 4.283146 31 32 33 34 35 31 H 0.000000 32 H 2.906345 0.000000 33 H 2.970937 1.765495 0.000000 34 O 2.221114 2.320376 3.566288 0.000000 35 H 2.483737 3.149334 4.227514 0.964915 0.000000 36 O 2.223819 3.663374 2.505188 4.120343 4.399185 37 H 2.396477 3.805450 2.650988 4.378438 4.785461 36 37 36 O 0.000000 37 H 0.966400 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.220915 -0.476859 -0.745903 2 6 0 1.701282 -0.336987 -0.492822 3 6 0 2.500727 -1.468781 -0.300028 4 6 0 3.866630 -1.356788 -0.088072 5 6 0 4.437256 -0.088941 -0.068057 6 6 0 3.670334 1.058471 -0.257577 7 6 0 2.308492 0.926550 -0.470462 8 1 0 1.684253 1.798561 -0.626776 9 1 0 4.141526 2.030503 -0.240166 10 7 0 5.872779 0.041136 0.156409 11 8 0 6.535091 -0.982797 0.325691 12 8 0 6.363972 1.169924 0.167537 13 1 0 4.482738 -2.231057 0.062838 14 1 0 2.047831 -2.452688 -0.313283 15 6 0 -0.645239 0.330096 0.191713 16 6 0 -2.112567 0.224329 0.181907 17 6 0 -2.801722 -0.608329 -0.698402 18 6 0 -4.194255 -0.686942 -0.696025 19 6 0 -4.928392 0.081121 0.206198 20 6 0 -4.253388 0.919907 1.100314 21 6 0 -2.871848 0.983899 1.085067 22 1 0 -2.364764 1.635165 1.787899 23 1 0 -4.830061 1.511533 1.801342 24 8 0 -6.292249 0.083555 0.295108 25 6 0 -7.027473 -0.758162 -0.591979 26 1 0 -8.076065 -0.601379 -0.350342 27 1 0 -6.849359 -0.484571 -1.635113 28 1 0 -6.772267 -1.810173 -0.440909 29 1 0 -4.686220 -1.345572 -1.397853 30 1 0 -2.257459 -1.213631 -1.412297 31 1 0 -0.194089 0.992860 0.899370 32 1 0 0.011446 -0.145720 -1.766756 33 1 0 -0.057308 -1.526688 -0.668953 34 8 0 -0.585829 1.979390 -1.051693 35 1 0 -1.319893 2.507616 -0.715260 36 8 0 -0.490761 -1.040296 1.750036 37 1 0 0.463934 -1.086408 1.892726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1783169 0.0974678 0.0951986 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16932 -19.16923 -19.15911 -19.03736 -19.03470 Alpha occ. eigenvalues -- -14.56341 -10.23712 -10.23520 -10.22834 -10.22030 Alpha occ. eigenvalues -- -10.20262 -10.19982 -10.19836 -10.18887 -10.18237 Alpha occ. eigenvalues -- -10.17778 -10.17426 -10.17409 -10.17295 -10.17240 Alpha occ. eigenvalues -- -10.17139 -1.24239 -1.07049 -1.06725 -0.89679 Alpha occ. eigenvalues -- -0.88780 -0.87626 -0.85798 -0.82521 -0.78225 Alpha occ. eigenvalues -- -0.77101 -0.75465 -0.74991 -0.71113 -0.67903 Alpha occ. eigenvalues -- -0.63634 -0.63035 -0.61205 -0.59185 -0.57205 Alpha occ. eigenvalues -- -0.57044 -0.54815 -0.53783 -0.53328 -0.50393 Alpha occ. eigenvalues -- -0.48762 -0.47855 -0.47170 -0.47140 -0.45780 Alpha occ. eigenvalues -- -0.44765 -0.44500 -0.43161 -0.42692 -0.42140 Alpha occ. eigenvalues -- -0.40005 -0.39634 -0.38731 -0.37826 -0.37291 Alpha occ. eigenvalues -- -0.36742 -0.36380 -0.35630 -0.34395 -0.33255 Alpha occ. eigenvalues -- -0.33223 -0.33132 -0.32647 -0.31084 -0.28508 Alpha occ. eigenvalues -- -0.27737 -0.27247 -0.26074 -0.23605 -0.22653 Alpha occ. eigenvalues -- -0.21250 -0.21199 Alpha virt. eigenvalues -- -0.10747 -0.03159 -0.02857 -0.01578 -0.00805 Alpha virt. eigenvalues -- 0.00291 0.00984 0.01888 0.02388 0.02472 Alpha virt. eigenvalues -- 0.02888 0.03567 0.03925 0.04326 0.04444 Alpha virt. eigenvalues -- 0.05041 0.05324 0.06074 0.06374 0.06709 Alpha virt. eigenvalues -- 0.07559 0.07729 0.08376 0.08816 0.08984 Alpha virt. eigenvalues -- 0.09647 0.10258 0.10713 0.11374 0.11794 Alpha virt. eigenvalues -- 0.11885 0.12214 0.12502 0.12731 0.13137 Alpha virt. eigenvalues -- 0.13421 0.13808 0.14193 0.14314 0.14610 Alpha virt. eigenvalues -- 0.15172 0.15410 0.15609 0.15893 0.16241 Alpha virt. eigenvalues -- 0.16529 0.16933 0.17364 0.17735 0.18186 Alpha virt. eigenvalues -- 0.18616 0.18740 0.18977 0.19276 0.19307 Alpha virt. eigenvalues -- 0.19773 0.20080 0.20360 0.20554 0.20983 Alpha virt. eigenvalues -- 0.21287 0.21420 0.21669 0.21947 0.22031 Alpha virt. eigenvalues -- 0.22328 0.22609 0.22953 0.23207 0.23408 Alpha virt. eigenvalues -- 0.24219 0.24293 0.24608 0.25180 0.25500 Alpha virt. eigenvalues -- 0.25843 0.26139 0.26618 0.26968 0.27240 Alpha virt. eigenvalues -- 0.27331 0.27792 0.27962 0.28304 0.29040 Alpha virt. eigenvalues -- 0.29063 0.29217 0.29457 0.29705 0.30005 Alpha virt. eigenvalues -- 0.30498 0.30997 0.31954 0.32157 0.32663 Alpha virt. eigenvalues -- 0.32999 0.33087 0.33677 0.34424 0.34546 Alpha virt. eigenvalues -- 0.34939 0.35352 0.35396 0.35998 0.36898 Alpha virt. eigenvalues -- 0.37328 0.37836 0.38480 0.39475 0.40079 Alpha virt. eigenvalues -- 0.40440 0.41064 0.41725 0.42838 0.43285 Alpha virt. eigenvalues -- 0.43971 0.44227 0.44682 0.45158 0.46688 Alpha virt. eigenvalues -- 0.47924 0.48525 0.49690 0.49804 0.50051 Alpha virt. eigenvalues -- 0.51140 0.51370 0.51796 0.52011 0.52605 Alpha virt. eigenvalues -- 0.52959 0.53394 0.54117 0.54604 0.55113 Alpha virt. eigenvalues -- 0.56019 0.56355 0.56715 0.57188 0.57454 Alpha virt. eigenvalues -- 0.58829 0.59550 0.60241 0.60652 0.60941 Alpha virt. eigenvalues -- 0.61536 0.61864 0.62227 0.62534 0.62794 Alpha virt. eigenvalues -- 0.63101 0.63539 0.63744 0.63886 0.65347 Alpha virt. eigenvalues -- 0.65962 0.66091 0.66348 0.67019 0.67566 Alpha virt. eigenvalues -- 0.68123 0.68168 0.68672 0.69292 0.69889 Alpha virt. eigenvalues -- 0.70650 0.71218 0.71455 0.71926 0.72765 Alpha virt. eigenvalues -- 0.73153 0.73706 0.74246 0.75341 0.75425 Alpha virt. eigenvalues -- 0.75629 0.76214 0.76408 0.77253 0.77728 Alpha virt. eigenvalues -- 0.78313 0.78541 0.80164 0.80505 0.80657 Alpha virt. eigenvalues -- 0.81558 0.82448 0.82542 0.83077 0.83666 Alpha virt. eigenvalues -- 0.83707 0.84519 0.85233 0.85435 0.85670 Alpha virt. eigenvalues -- 0.86377 0.86899 0.87725 0.88816 0.88979 Alpha virt. eigenvalues -- 0.89843 0.90271 0.91441 0.91805 0.92523 Alpha virt. eigenvalues -- 0.93035 0.95278 0.95742 0.97726 0.99360 Alpha virt. eigenvalues -- 1.00228 1.01300 1.01808 1.02189 1.02528 Alpha virt. eigenvalues -- 1.03481 1.04405 1.05404 1.05965 1.07100 Alpha virt. eigenvalues -- 1.07389 1.08427 1.09337 1.09533 1.10529 Alpha virt. eigenvalues -- 1.11890 1.12242 1.13354 1.14226 1.14814 Alpha virt. eigenvalues -- 1.15314 1.15522 1.16434 1.17054 1.17269 Alpha virt. eigenvalues -- 1.17584 1.18273 1.19792 1.20547 1.20916 Alpha virt. eigenvalues -- 1.21527 1.22221 1.23559 1.24378 1.24552 Alpha virt. eigenvalues -- 1.24790 1.25540 1.25711 1.27005 1.28114 Alpha virt. eigenvalues -- 1.28761 1.29298 1.30447 1.31736 1.32062 Alpha virt. eigenvalues -- 1.32556 1.32817 1.33962 1.34329 1.35845 Alpha virt. eigenvalues -- 1.35973 1.36345 1.36919 1.37241 1.37998 Alpha virt. eigenvalues -- 1.38173 1.39792 1.40698 1.41333 1.42804 Alpha virt. eigenvalues -- 1.43224 1.44440 1.44486 1.46483 1.47616 Alpha virt. eigenvalues -- 1.49718 1.50413 1.50894 1.51452 1.52266 Alpha virt. eigenvalues -- 1.53459 1.54236 1.55112 1.56411 1.58232 Alpha virt. eigenvalues -- 1.58953 1.60569 1.61354 1.62460 1.63142 Alpha virt. eigenvalues -- 1.63802 1.64301 1.65338 1.66059 1.66433 Alpha virt. eigenvalues -- 1.68026 1.69212 1.70346 1.72248 1.72557 Alpha virt. eigenvalues -- 1.74133 1.75078 1.75625 1.76033 1.76232 Alpha virt. eigenvalues -- 1.77228 1.78320 1.79091 1.79456 1.80417 Alpha virt. eigenvalues -- 1.82330 1.83657 1.84228 1.85008 1.85393 Alpha virt. eigenvalues -- 1.86138 1.88715 1.89146 1.89945 1.90542 Alpha virt. eigenvalues -- 1.91760 1.93672 1.94042 1.96204 1.97716 Alpha virt. eigenvalues -- 1.99200 1.99527 2.00184 2.02479 2.04546 Alpha virt. eigenvalues -- 2.05403 2.10072 2.13175 2.15515 2.17169 Alpha virt. eigenvalues -- 2.17856 2.19460 2.21002 2.21970 2.22885 Alpha virt. eigenvalues -- 2.23955 2.24491 2.25221 2.26113 2.27444 Alpha virt. eigenvalues -- 2.27843 2.30237 2.31888 2.32949 2.34306 Alpha virt. eigenvalues -- 2.34937 2.36878 2.37956 2.39567 2.39749 Alpha virt. eigenvalues -- 2.43071 2.43761 2.46663 2.49963 2.52231 Alpha virt. eigenvalues -- 2.54180 2.55264 2.56293 2.59402 2.61388 Alpha virt. eigenvalues -- 2.63049 2.63958 2.63980 2.64838 2.66411 Alpha virt. eigenvalues -- 2.67356 2.69336 2.70296 2.70846 2.73337 Alpha virt. eigenvalues -- 2.74854 2.76294 2.77935 2.78671 2.78825 Alpha virt. eigenvalues -- 2.80649 2.80939 2.82804 2.83268 2.84256 Alpha virt. eigenvalues -- 2.84851 2.85251 2.87175 2.88161 2.89810 Alpha virt. eigenvalues -- 2.91800 2.93283 2.95187 2.96227 2.97591 Alpha virt. eigenvalues -- 2.98969 3.01498 3.02756 3.04629 3.05867 Alpha virt. eigenvalues -- 3.07152 3.07712 3.09568 3.10470 3.11094 Alpha virt. eigenvalues -- 3.11410 3.12494 3.13610 3.14041 3.14271 Alpha virt. eigenvalues -- 3.15598 3.16842 3.17732 3.18883 3.19925 Alpha virt. eigenvalues -- 3.22188 3.23374 3.25598 3.27062 3.28223 Alpha virt. eigenvalues -- 3.29614 3.30617 3.30728 3.32252 3.34060 Alpha virt. eigenvalues -- 3.34628 3.36795 3.37211 3.38358 3.38697 Alpha virt. eigenvalues -- 3.39663 3.40284 3.41300 3.42190 3.43757 Alpha virt. eigenvalues -- 3.44743 3.45488 3.47352 3.47901 3.48513 Alpha virt. eigenvalues -- 3.49885 3.51059 3.53532 3.53935 3.54694 Alpha virt. eigenvalues -- 3.54883 3.57203 3.57556 3.58120 3.58636 Alpha virt. eigenvalues -- 3.59053 3.60615 3.61311 3.61651 3.62562 Alpha virt. eigenvalues -- 3.62963 3.63367 3.64311 3.64842 3.66026 Alpha virt. eigenvalues -- 3.67873 3.69144 3.69526 3.71983 3.72474 Alpha virt. eigenvalues -- 3.74222 3.76132 3.76527 3.78629 3.79698 Alpha virt. eigenvalues -- 3.80680 3.80822 3.81609 3.82319 3.83317 Alpha virt. eigenvalues -- 3.84639 3.85767 3.87865 3.90127 3.92321 Alpha virt. eigenvalues -- 3.93453 3.93518 3.94500 3.96435 3.97780 Alpha virt. eigenvalues -- 4.00547 4.01557 4.03536 4.04717 4.08307 Alpha virt. eigenvalues -- 4.09610 4.14020 4.15500 4.16162 4.17699 Alpha virt. eigenvalues -- 4.18945 4.21825 4.24640 4.26861 4.30101 Alpha virt. eigenvalues -- 4.32564 4.36933 4.41316 4.46380 4.52686 Alpha virt. eigenvalues -- 4.55571 4.57637 4.65603 4.69483 4.72547 Alpha virt. eigenvalues -- 4.81250 4.81389 4.83155 4.83361 4.86986 Alpha virt. eigenvalues -- 5.00390 5.01374 5.03038 5.03676 5.03973 Alpha virt. eigenvalues -- 5.08132 5.10614 5.15098 5.17052 5.25206 Alpha virt. eigenvalues -- 5.28016 5.29767 5.32888 5.49279 5.49862 Alpha virt. eigenvalues -- 5.50846 5.76436 5.77756 5.89082 5.98675 Alpha virt. eigenvalues -- 6.32101 6.71580 6.73297 6.80150 6.83201 Alpha virt. eigenvalues -- 6.91059 6.94601 6.94790 6.96067 6.97142 Alpha virt. eigenvalues -- 6.98192 7.01401 7.03114 7.03323 7.04240 Alpha virt. eigenvalues -- 7.06440 7.08162 7.08763 7.10350 7.15485 Alpha virt. eigenvalues -- 7.17990 7.25081 7.28624 7.34565 7.44674 Alpha virt. eigenvalues -- 7.51973 23.68876 23.74895 23.94705 23.97270 Alpha virt. eigenvalues -- 24.00369 24.03876 24.04331 24.05933 24.07446 Alpha virt. eigenvalues -- 24.13912 24.15230 24.15742 24.16687 24.19211 Alpha virt. eigenvalues -- 24.25695 35.54962 49.93481 50.01988 50.04528 Alpha virt. eigenvalues -- 50.05026 50.05365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.395069 0.050750 0.154298 0.034837 -0.828517 0.137451 2 C 0.050750 8.705741 -0.033328 -0.509686 -1.904199 -0.242965 3 C 0.154298 -0.033328 7.578128 0.738484 -1.004720 -0.478846 4 C 0.034837 -0.509686 0.738484 7.396311 0.370364 -2.020772 5 C -0.828517 -1.904199 -1.004720 0.370364 10.088337 -0.706699 6 C 0.137451 -0.242965 -0.478846 -2.020772 -0.706699 10.298483 7 C -2.085960 0.140797 -1.469820 -0.209259 0.280910 -1.335220 8 H -0.019168 -0.087781 0.019149 -0.002416 0.029332 -0.002428 9 H 0.004965 0.037633 0.000446 -0.009793 -0.116091 0.483600 10 N 0.011981 -0.020822 0.074454 0.010073 0.055535 -0.177778 11 O -0.000515 0.029569 0.070153 0.160795 -0.387742 0.050813 12 O 0.000235 0.057857 0.003613 0.022676 -0.474002 0.307051 13 H 0.003741 0.001218 -0.006760 0.435646 -0.070924 0.003636 14 H 0.015473 -0.037168 0.370564 -0.013995 0.009464 0.002699 15 C 0.373725 -1.174113 0.288782 0.001400 -0.088578 0.235206 16 C -0.008617 -1.051483 0.106748 -0.029975 0.020855 0.072809 17 C -1.187008 1.980729 -0.152078 0.034662 0.088284 -0.125372 18 C -0.065019 0.314150 -0.032620 0.000752 0.004312 -0.011902 19 C -0.066001 0.003567 -0.010914 -0.000503 -0.001193 -0.001666 20 C 0.074276 0.090319 0.019104 0.001021 0.002911 0.000924 21 C 0.487794 -1.105275 0.043047 -0.007503 -0.087072 0.041560 22 H 0.000114 0.001922 0.000200 0.000082 -0.000020 -0.000236 23 H 0.000699 -0.000122 0.000002 -0.000001 -0.000001 0.000002 24 O -0.001219 -0.000117 -0.000035 -0.000002 -0.000000 0.000000 25 C -0.003243 -0.001513 -0.000116 -0.000023 -0.000005 0.000019 26 H -0.000005 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 H 0.000136 0.000025 -0.000001 0.000000 0.000000 -0.000000 28 H -0.000048 -0.000007 0.000003 0.000000 -0.000000 0.000000 29 H 0.001119 -0.000441 0.000118 0.000011 -0.000001 -0.000006 30 H -0.004772 -0.008947 -0.001016 -0.000137 -0.000231 0.000033 31 H -0.108327 -0.008400 0.029405 0.002336 0.004902 0.014791 32 H 0.378246 0.085356 0.035751 0.000626 0.001472 0.007382 33 H 0.335573 -0.058897 0.024485 0.036088 0.004084 -0.006890 34 O -0.068439 0.130723 -0.027172 0.005383 -0.004490 -0.029425 35 H 0.005465 0.006813 -0.005115 -0.000032 -0.001392 -0.005887 36 O -0.066972 0.369059 -0.046669 0.005057 -0.006620 -0.034866 37 H -0.025628 -0.002990 0.011927 0.001932 0.001197 0.001131 7 8 9 10 11 12 1 C -2.085960 -0.019168 0.004965 0.011981 -0.000515 0.000235 2 C 0.140797 -0.087781 0.037633 -0.020822 0.029569 0.057857 3 C -1.469820 0.019149 0.000446 0.074454 0.070153 0.003613 4 C -0.209259 -0.002416 -0.009793 0.010073 0.160795 0.022676 5 C 0.280910 0.029332 -0.116091 0.055535 -0.387742 -0.474002 6 C -1.335220 -0.002428 0.483600 -0.177778 0.050813 0.307051 7 C 11.269180 0.417256 -0.044903 0.044005 0.025950 0.030661 8 H 0.417256 0.499079 -0.004747 -0.000404 0.000044 0.000129 9 H -0.044903 -0.004747 0.516472 -0.010394 0.000013 0.001791 10 N 0.044005 -0.000404 -0.010394 6.177131 0.423240 0.434304 11 O 0.025950 0.000044 0.000013 0.423240 7.901272 -0.069442 12 O 0.030661 0.000129 0.001791 0.434304 -0.069442 7.897614 13 H -0.011049 0.000075 -0.000293 -0.011011 0.003457 -0.000056 14 H 0.005631 -0.000289 0.000081 -0.000332 0.000083 0.000056 15 C -0.616953 0.003139 -0.001720 -0.001526 0.000038 0.000784 16 C 0.237688 -0.002192 -0.000151 -0.000459 -0.000001 -0.000014 17 C 0.416095 -0.005695 -0.000146 -0.000284 -0.000052 -0.000066 18 C 0.010087 -0.000775 -0.000001 -0.000008 -0.000001 -0.000002 19 C -0.025477 -0.000355 0.000002 0.000001 -0.000000 -0.000000 20 C 0.063318 0.000790 -0.000012 -0.000007 0.000001 0.000002 21 C -0.640355 0.001814 0.000084 0.000313 0.000022 0.000043 22 H -0.000827 0.000025 0.000000 0.000000 -0.000000 -0.000000 23 H -0.000034 0.000000 0.000000 0.000000 -0.000000 -0.000000 24 O 0.000027 -0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000011 -0.000001 0.000000 -0.000000 -0.000000 -0.000000 26 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000003 -0.000000 -0.000000 0.000000 -0.000000 0.000000 28 H -0.000004 -0.000000 0.000000 0.000000 0.000000 -0.000000 29 H -0.000163 0.000000 0.000000 0.000000 -0.000000 -0.000000 30 H -0.001545 -0.000001 0.000000 0.000000 -0.000000 0.000000 31 H 0.024615 0.002875 0.000023 -0.000054 0.000002 0.000005 32 H -0.075589 0.002259 -0.000019 -0.000027 0.000002 -0.000000 33 H 0.038143 -0.000153 0.000025 -0.000037 0.000006 0.000004 34 O 0.084430 -0.019394 0.000236 0.000166 -0.000001 -0.000018 35 H -0.031046 0.000772 0.000001 0.000005 0.000000 -0.000000 36 O -0.084829 -0.000003 -0.000000 0.000202 0.000003 0.000000 37 H 0.004938 -0.000070 -0.000001 -0.000042 -0.000000 -0.000007 13 14 15 16 17 18 1 C 0.003741 0.015473 0.373725 -0.008617 -1.187008 -0.065019 2 C 0.001218 -0.037168 -1.174113 -1.051483 1.980729 0.314150 3 C -0.006760 0.370564 0.288782 0.106748 -0.152078 -0.032620 4 C 0.435646 -0.013995 0.001400 -0.029975 0.034662 0.000752 5 C -0.070924 0.009464 -0.088578 0.020855 0.088284 0.004312 6 C 0.003636 0.002699 0.235206 0.072809 -0.125372 -0.011902 7 C -0.011049 0.005631 -0.616953 0.237688 0.416095 0.010087 8 H 0.000075 -0.000289 0.003139 -0.002192 -0.005695 -0.000775 9 H -0.000293 0.000081 -0.001720 -0.000151 -0.000146 -0.000001 10 N -0.011011 -0.000332 -0.001526 -0.000459 -0.000284 -0.000008 11 O 0.003457 0.000083 0.000038 -0.000001 -0.000052 -0.000001 12 O -0.000056 0.000056 0.000784 -0.000014 -0.000066 -0.000002 13 H 0.515047 -0.005174 -0.000101 0.000138 -0.000138 -0.000003 14 H -0.005174 0.545695 -0.008582 0.001770 -0.006320 -0.000282 15 C -0.000101 -0.008582 8.486143 0.416123 -4.637988 -0.933370 16 C 0.000138 0.001770 0.416123 14.639485 -0.361591 -1.956775 17 C -0.000138 -0.006320 -4.637988 -0.361591 15.868974 2.653201 18 C -0.000003 -0.000282 -0.933370 -1.956775 2.653201 7.416177 19 C 0.000000 0.000039 -0.193283 -2.404918 -0.904315 0.851172 20 C 0.000000 -0.000177 -0.944774 2.446067 1.559011 -1.214946 21 C 0.000036 0.002335 4.481239 -6.360465 -9.533658 -1.172239 22 H -0.000000 0.000001 -0.008237 -0.024978 0.022423 0.006209 23 H 0.000000 0.000000 0.003141 -0.000799 -0.004437 0.014602 24 O -0.000000 -0.000000 0.009041 -0.049988 -0.012591 0.152118 25 C 0.000000 -0.000000 0.016150 -0.034200 -0.072064 -0.155343 26 H -0.000000 0.000000 -0.000065 -0.000474 -0.001242 0.000310 27 H -0.000000 -0.000000 -0.000348 0.000341 0.001546 0.013602 28 H 0.000000 0.000000 -0.000135 -0.001206 0.001998 0.017201 29 H -0.000000 0.000000 0.001714 0.054221 0.044131 0.409269 30 H 0.000000 0.000025 0.012815 -0.030697 0.378806 -0.033194 31 H 0.000001 0.000076 0.427093 0.122349 0.060673 0.000445 32 H 0.000017 0.000131 -0.109658 -0.119169 0.136656 0.027182 33 H -0.000090 0.005884 -0.083203 -0.025179 0.053393 0.013393 34 O -0.000010 0.000143 -0.348241 -0.133243 0.471547 0.052229 35 H -0.000000 0.000005 0.056894 -0.028205 -0.032580 -0.001901 36 O -0.000005 -0.002429 -0.231378 -0.868844 0.471975 0.077280 37 H 0.000003 -0.000957 0.048755 0.041643 0.001032 0.000132 19 20 21 22 23 24 1 C -0.066001 0.074276 0.487794 0.000114 0.000699 -0.001219 2 C 0.003567 0.090319 -1.105275 0.001922 -0.000122 -0.000117 3 C -0.010914 0.019104 0.043047 0.000200 0.000002 -0.000035 4 C -0.000503 0.001021 -0.007503 0.000082 -0.000001 -0.000002 5 C -0.001193 0.002911 -0.087072 -0.000020 -0.000001 -0.000000 6 C -0.001666 0.000924 0.041560 -0.000236 0.000002 0.000000 7 C -0.025477 0.063318 -0.640355 -0.000827 -0.000034 0.000027 8 H -0.000355 0.000790 0.001814 0.000025 0.000000 -0.000000 9 H 0.000002 -0.000012 0.000084 0.000000 0.000000 0.000000 10 N 0.000001 -0.000007 0.000313 0.000000 0.000000 0.000000 11 O -0.000000 0.000001 0.000022 -0.000000 -0.000000 0.000000 12 O -0.000000 0.000002 0.000043 -0.000000 -0.000000 0.000000 13 H 0.000000 0.000000 0.000036 -0.000000 0.000000 -0.000000 14 H 0.000039 -0.000177 0.002335 0.000001 0.000000 -0.000000 15 C -0.193283 -0.944774 4.481239 -0.008237 0.003141 0.009041 16 C -2.404918 2.446067 -6.360465 -0.024978 -0.000799 -0.049988 17 C -0.904315 1.559011 -9.533658 0.022423 -0.004437 -0.012591 18 C 0.851172 -1.214946 -1.172239 0.006209 0.014602 0.152118 19 C 7.899895 -1.180104 1.715434 0.015514 -0.079618 0.414355 20 C -1.180104 11.127448 -5.627679 -0.074350 0.488836 -0.685120 21 C 1.715434 -5.627679 23.549005 0.397853 -0.079388 0.079269 22 H 0.015514 -0.074350 0.397853 0.562465 -0.006031 -0.000720 23 H -0.079618 0.488836 -0.079388 -0.006031 0.554186 0.007565 24 O 0.414355 -0.685120 0.079269 -0.000720 0.007565 8.488269 25 C -0.094595 0.030026 0.138718 -0.000088 -0.001430 0.214002 26 H 0.016267 -0.004167 -0.000443 -0.000000 -0.000039 -0.046870 27 H -0.028481 0.017011 -0.005853 -0.000002 0.000080 -0.033652 28 H -0.030618 0.010498 -0.003573 -0.000001 0.000083 -0.033644 29 H -0.153088 0.010714 -0.010560 0.000096 -0.000341 -0.007350 30 H 0.002666 -0.018419 0.036611 -0.000497 0.000106 -0.000458 31 H -0.006869 0.018083 -0.162403 0.004810 -0.000032 -0.000011 32 H 0.002635 0.003529 -0.037207 0.000059 -0.000001 -0.000002 33 H 0.003024 -0.002390 -0.017878 0.000038 -0.000001 -0.000005 34 O -0.008312 0.041714 -0.327218 -0.000336 0.000030 -0.000127 35 H 0.006296 -0.022016 0.081655 -0.000885 0.000007 -0.000001 36 O 0.028771 0.007842 0.210984 0.000991 0.000079 -0.000086 37 H -0.000826 -0.008190 -0.033738 -0.000099 0.000001 0.000001 25 26 27 28 29 30 1 C -0.003243 -0.000005 0.000136 -0.000048 0.001119 -0.004772 2 C -0.001513 -0.000000 0.000025 -0.000007 -0.000441 -0.008947 3 C -0.000116 0.000000 -0.000001 0.000003 0.000118 -0.001016 4 C -0.000023 0.000000 0.000000 0.000000 0.000011 -0.000137 5 C -0.000005 -0.000000 0.000000 -0.000000 -0.000001 -0.000231 6 C 0.000019 -0.000000 -0.000000 0.000000 -0.000006 0.000033 7 C 0.000011 -0.000000 0.000003 -0.000004 -0.000163 -0.001545 8 H -0.000001 0.000000 -0.000000 -0.000000 0.000000 -0.000001 9 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 12 O -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 13 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000025 15 C 0.016150 -0.000065 -0.000348 -0.000135 0.001714 0.012815 16 C -0.034200 -0.000474 0.000341 -0.001206 0.054221 -0.030697 17 C -0.072064 -0.001242 0.001546 0.001998 0.044131 0.378806 18 C -0.155343 0.000310 0.013602 0.017201 0.409269 -0.033194 19 C -0.094595 0.016267 -0.028481 -0.030618 -0.153088 0.002666 20 C 0.030026 -0.004167 0.017011 0.010498 0.010714 -0.018419 21 C 0.138718 -0.000443 -0.005853 -0.003573 -0.010560 0.036611 22 H -0.000088 -0.000000 -0.000002 -0.000001 0.000096 -0.000497 23 H -0.001430 -0.000039 0.000080 0.000083 -0.000341 0.000106 24 O 0.214002 -0.046870 -0.033652 -0.033644 -0.007350 -0.000458 25 C 4.905951 0.406868 0.411758 0.415367 -0.005038 0.000776 26 H 0.406868 0.534344 -0.025615 -0.025639 0.000279 -0.000002 27 H 0.411758 -0.025615 0.550250 -0.045522 -0.001543 0.000042 28 H 0.415367 -0.025639 -0.045522 0.550792 -0.001445 0.000048 29 H -0.005038 0.000279 -0.001543 -0.001445 0.554269 -0.006199 30 H 0.000776 -0.000002 0.000042 0.000048 -0.006199 0.571065 31 H -0.000023 0.000000 0.000000 -0.000000 0.000016 -0.000288 32 H -0.000025 -0.000000 0.000000 0.000000 0.000008 -0.001585 33 H -0.000040 -0.000000 0.000000 -0.000000 0.000033 -0.000797 34 O -0.001393 0.000000 0.000005 -0.000001 0.000058 -0.001599 35 H -0.000019 -0.000000 -0.000000 -0.000000 -0.000007 0.000093 36 O -0.000657 0.000000 -0.000000 0.000007 0.000030 -0.000787 37 H 0.000018 -0.000000 0.000000 -0.000000 0.000000 -0.000040 31 32 33 34 35 36 1 C -0.108327 0.378246 0.335573 -0.068439 0.005465 -0.066972 2 C -0.008400 0.085356 -0.058897 0.130723 0.006813 0.369059 3 C 0.029405 0.035751 0.024485 -0.027172 -0.005115 -0.046669 4 C 0.002336 0.000626 0.036088 0.005383 -0.000032 0.005057 5 C 0.004902 0.001472 0.004084 -0.004490 -0.001392 -0.006620 6 C 0.014791 0.007382 -0.006890 -0.029425 -0.005887 -0.034866 7 C 0.024615 -0.075589 0.038143 0.084430 -0.031046 -0.084829 8 H 0.002875 0.002259 -0.000153 -0.019394 0.000772 -0.000003 9 H 0.000023 -0.000019 0.000025 0.000236 0.000001 -0.000000 10 N -0.000054 -0.000027 -0.000037 0.000166 0.000005 0.000202 11 O 0.000002 0.000002 0.000006 -0.000001 0.000000 0.000003 12 O 0.000005 -0.000000 0.000004 -0.000018 -0.000000 0.000000 13 H 0.000001 0.000017 -0.000090 -0.000010 -0.000000 -0.000005 14 H 0.000076 0.000131 0.005884 0.000143 0.000005 -0.002429 15 C 0.427093 -0.109658 -0.083203 -0.348241 0.056894 -0.231378 16 C 0.122349 -0.119169 -0.025179 -0.133243 -0.028205 -0.868844 17 C 0.060673 0.136656 0.053393 0.471547 -0.032580 0.471975 18 C 0.000445 0.027182 0.013393 0.052229 -0.001901 0.077280 19 C -0.006869 0.002635 0.003024 -0.008312 0.006296 0.028771 20 C 0.018083 0.003529 -0.002390 0.041714 -0.022016 0.007842 21 C -0.162403 -0.037207 -0.017878 -0.327218 0.081655 0.210984 22 H 0.004810 0.000059 0.000038 -0.000336 -0.000885 0.000991 23 H -0.000032 -0.000001 -0.000001 0.000030 0.000007 0.000079 24 O -0.000011 -0.000002 -0.000005 -0.000127 -0.000001 -0.000086 25 C -0.000023 -0.000025 -0.000040 -0.001393 -0.000019 -0.000657 26 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000005 -0.000000 -0.000000 28 H -0.000000 0.000000 -0.000000 -0.000001 -0.000000 0.000007 29 H 0.000016 0.000008 0.000033 0.000058 -0.000007 0.000030 30 H -0.000288 -0.001585 -0.000797 -0.001599 0.000093 -0.000787 31 H 0.588519 0.003167 0.005706 -0.065972 -0.004748 -0.059628 32 H 0.003167 0.551379 -0.039173 -0.012470 0.000150 0.010738 33 H 0.005706 -0.039173 0.601275 0.012387 -0.000587 -0.019891 34 O -0.065972 -0.012470 0.012387 8.809005 0.207278 0.048792 35 H -0.004748 0.000150 -0.000587 0.207278 0.537436 0.000270 36 O -0.059628 0.010738 -0.019891 0.048792 0.000270 8.832132 37 H -0.003705 -0.000047 0.000149 -0.001031 0.000012 0.198590 37 1 C -0.025628 2 C -0.002990 3 C 0.011927 4 C 0.001932 5 C 0.001197 6 C 0.001131 7 C 0.004938 8 H -0.000070 9 H -0.000001 10 N -0.000042 11 O -0.000000 12 O -0.000007 13 H 0.000003 14 H -0.000957 15 C 0.048755 16 C 0.041643 17 C 0.001032 18 C 0.000132 19 C -0.000826 20 C -0.008190 21 C -0.033738 22 H -0.000099 23 H 0.000001 24 O 0.000001 25 C 0.000018 26 H -0.000000 27 H 0.000000 28 H -0.000000 29 H 0.000000 30 H -0.000040 31 H -0.003705 32 H -0.000047 33 H 0.000149 34 O -0.001031 35 H 0.000012 36 O 0.198590 37 H 0.546029 Mulliken charges: 1 1 C 0.073512 2 C 0.242026 3 C -0.299652 4 C -0.454441 5 C 0.720539 6 C -0.476631 7 C -0.460712 8 H 0.169137 9 H 0.142897 10 N -0.008225 11 O -0.207709 12 O -0.213219 13 H 0.142600 14 H 0.115552 15 C 0.520071 16 C 1.333386 17 C -1.207511 18 C -0.455442 19 C 0.231499 20 C -0.231096 21 C -0.055310 22 H 0.104506 23 H 0.102855 24 O -0.492651 25 C -0.169847 26 H 0.146494 27 H 0.146218 28 H 0.145847 29 H 0.110097 30 H 0.108123 31 H 0.110569 32 H 0.148226 33 H 0.121516 34 O -0.815237 35 H 0.231268 36 O -0.839139 37 H 0.219881 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.343253 2 C 0.242026 3 C -0.184100 4 C -0.311841 5 C 0.720539 6 C -0.333734 7 C -0.291574 10 N -0.008225 11 O -0.207709 12 O -0.213219 15 C 0.630640 16 C 1.333386 17 C -1.099388 18 C -0.345344 19 C 0.231499 20 C -0.128241 21 C 0.049196 24 O -0.492651 25 C 0.268713 34 O -0.583969 36 O -0.619258 Electronic spatial extent (au): = 10670.3415 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3133 Y= -3.1665 Z= -3.7654 Tot= 7.2413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.9728 YY= -135.9752 ZZ= -141.7645 XY= 2.4653 XZ= 7.9750 YZ= 18.6660 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4020 YY= 16.5956 ZZ= 10.8064 XY= 2.4653 XZ= 7.9750 YZ= 18.6660 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -575.1341 YYY= -18.4607 ZZZ= -12.3404 XYY= 1.2480 XXY= -64.4648 XXZ= -83.0625 XZZ= 14.3521 YZZ= 3.9551 YYZ= 6.6832 XYZ= -25.6834 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15130.8496 YYYY= -915.7609 ZZZZ= -646.8734 XXXY= 324.0524 XXXZ= 203.6028 YYYX= -21.2809 YYYZ= 55.2812 ZZZX= 46.2409 ZZZY= 58.1384 XXYY= -2278.1757 XXZZ= -2168.8523 YYZZ= -281.2823 XXYZ= 78.8376 YYXZ= -0.5892 ZZXY= -5.9045 N-N= 1.563514507150D+03 E-N=-5.512087647300D+03 KE= 1.008344299151D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FTS\RB3LYP\6-311+G(2d,p)\C15H16N1O5(1-)\ESSELMAN \31-Mar-2025\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) SCR F=(PCM,Solvent=Water) freq\\C15H16O5N(-1) SN2 transition state (H2O)\\ -1,1\C,0.0419222642,0.0254575093,-0.027322275\C,0.0701827138,0.0017334 763,1.4805699423\C,1.1953912816,0.4529668441,2.1788055218\C,1.22738970 07,0.4574734154,3.5652096064\C,0.1130443879,0.0004831186,4.2600787111\ C,-1.0238209002,-0.4545822762,3.5959287917\C,-1.0381905769,-0.44906795 04,2.2113351862\H,-1.9087666031,-0.7912895558,1.6640753984\H,-1.876275 0691,-0.8008510421,4.1621364364\N,0.1362935443,-0.0015626687,5.7186695 845\O,1.1502353418,0.4005072184,6.2896463616\O,-0.8592480804,-0.405453 7149,6.3197738123\H,2.0973967724,0.8040221631,4.1034491219\H,2.0608745 16,0.8038202296,1.6299847245\C,-0.2993277714,-1.3026461056,-0.65994480 41\C,-0.2515809736,-1.5070825755,-2.1160559071\C,0.0921759064,-0.49254 25455,-3.0080981107\C,0.1230280897,-0.7061912839,-4.3860444421\C,-0.19 48459928,-1.9630994146,-4.8979261\C,-0.5384960559,-2.9949924826,-4.017 1661041\C,-0.5621489293,-2.7656313841,-2.6534162785\H,-0.8257113623,-3 .5774651002,-1.9850486669\H,-0.7810295249,-3.9705139567,-4.4215768135\ O,-0.1982098325,-2.2830078177,-6.2267092482\C,0.149378007,-1.266701367 4,-7.1660000705\H,0.0832266533,-1.7324024826,-8.1464393037\H,-0.547107 127,-0.4258881005,-7.1145539363\H,1.1686600305,-0.9081414433,-7.001144 1419\H,0.3940932923,0.1105454083,-5.0401465832\H,0.3404314346,0.494518 1017,-2.6388588701\H,-0.5727606324,-2.1334977706,-0.0447287537\H,-0.70 79393346,0.7538103461,-0.3480749475\H,1.0112068984,0.3550310735,-0.397 9145136\O,-2.3235957799,-0.8904734534,-0.6128971554\H,-2.6730402307,-1 .5430748819,-1.2318161955\O,1.6180610986,-2.0754252389,-0.4219530303\H ,1.7498718729,-2.0144895125,0.533474306\\Version=ES64L-G16RevC.01\Stat e=1-A\HF=-1012.373513\RMSD=3.071e-09\RMSF=2.514e-05\Dipole=0.4114272,1 .4774213,-2.4009314\Quadrupole=0.6420588,16.2940956,-16.9361544,9.9828 002,-1.4536379,-12.9954122\PG=C01 [X(C15H16N1O5)]\\@ The archive entry for this job was punched. Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 3 days 15 hours 41 minutes 25.7 seconds. Elapsed time: 0 days 5 hours 31 minutes 18.1 seconds. File lengths (MBytes): RWF= 1508 Int= 0 D2E= 0 Chk= 43 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 31 13:43:33 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" ---------------------------------------- C15H16O5N(-1) SN2 transition state (H2O) ---------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0419222642,0.0254575093,-0.027322275 C,0,0.0701827138,0.0017334763,1.4805699423 C,0,1.1953912816,0.4529668441,2.1788055218 C,0,1.2273897007,0.4574734154,3.5652096064 C,0,0.1130443879,0.0004831186,4.2600787111 C,0,-1.0238209002,-0.4545822762,3.5959287917 C,0,-1.0381905769,-0.4490679504,2.2113351862 H,0,-1.9087666031,-0.7912895558,1.6640753984 H,0,-1.8762750691,-0.8008510421,4.1621364364 N,0,0.1362935443,-0.0015626687,5.7186695845 O,0,1.1502353418,0.4005072184,6.2896463616 O,0,-0.8592480804,-0.4054537149,6.3197738123 H,0,2.0973967724,0.8040221631,4.1034491219 H,0,2.060874516,0.8038202296,1.6299847245 C,0,-0.2993277714,-1.3026461056,-0.6599448041 C,0,-0.2515809736,-1.5070825755,-2.1160559071 C,0,0.0921759064,-0.4925425455,-3.0080981107 C,0,0.1230280897,-0.7061912839,-4.3860444421 C,0,-0.1948459928,-1.9630994146,-4.8979261 C,0,-0.5384960559,-2.9949924826,-4.0171661041 C,0,-0.5621489293,-2.7656313841,-2.6534162785 H,0,-0.8257113623,-3.5774651002,-1.9850486669 H,0,-0.7810295249,-3.9705139567,-4.4215768135 O,0,-0.1982098325,-2.2830078177,-6.2267092482 C,0,0.149378007,-1.2667013674,-7.1660000705 H,0,0.0832266533,-1.7324024826,-8.1464393037 H,0,-0.547107127,-0.4258881005,-7.1145539363 H,0,1.1686600305,-0.9081414433,-7.0011441419 H,0,0.3940932923,0.1105454083,-5.0401465832 H,0,0.3404314346,0.4945181017,-2.6388588701 H,0,-0.5727606324,-2.1334977706,-0.0447287537 H,0,-0.7079393346,0.7538103461,-0.3480749475 H,0,1.0112068984,0.3550310735,-0.3979145136 O,0,-2.3235957799,-0.8904734534,-0.6128971554 H,0,-2.6730402307,-1.5430748819,-1.2318161955 O,0,1.6180610986,-2.0754252389,-0.4219530303 H,0,1.7498718729,-2.0144895125,0.533474306 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5083 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5101 calculate D2E/DX2 analytically ! ! R3 R(1,32) 1.0935 calculate D2E/DX2 analytically ! ! R4 R(1,33) 1.0888 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.399 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.402 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3868 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0832 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3905 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0801 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3931 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.4588 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3847 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0804 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0837 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.2312 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.2311 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4712 calculate D2E/DX2 analytically ! ! R19 R(15,31) 1.0694 calculate D2E/DX2 analytically ! ! R20 R(15,34) 2.0663 calculate D2E/DX2 analytically ! ! R21 R(15,36) 2.0809 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.394 calculate D2E/DX2 analytically ! ! R23 R(16,21) 1.4033 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.3948 calculate D2E/DX2 analytically ! ! R25 R(17,30) 1.0827 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.3939 calculate D2E/DX2 analytically ! ! R27 R(18,29) 1.0809 calculate D2E/DX2 analytically ! ! R28 R(19,20) 1.3995 calculate D2E/DX2 analytically ! ! R29 R(19,24) 1.3668 calculate D2E/DX2 analytically ! ! R30 R(20,21) 1.3831 calculate D2E/DX2 analytically ! ! R31 R(20,23) 1.0835 calculate D2E/DX2 analytically ! ! R32 R(21,22) 1.0841 calculate D2E/DX2 analytically ! ! R33 R(24,25) 1.4269 calculate D2E/DX2 analytically ! ! R34 R(25,26) 1.0874 calculate D2E/DX2 analytically ! ! R35 R(25,27) 1.093 calculate D2E/DX2 analytically ! ! R36 R(25,28) 1.093 calculate D2E/DX2 analytically ! ! R37 R(31,36) 2.2238 calculate D2E/DX2 analytically ! ! R38 R(34,35) 0.9649 calculate D2E/DX2 analytically ! ! R39 R(36,37) 0.9664 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 114.1541 calculate D2E/DX2 analytically ! ! A2 A(2,1,32) 108.4558 calculate D2E/DX2 analytically ! ! A3 A(2,1,33) 109.1686 calculate D2E/DX2 analytically ! ! A4 A(15,1,32) 107.936 calculate D2E/DX2 analytically ! ! A5 A(15,1,33) 108.9529 calculate D2E/DX2 analytically ! ! A6 A(32,1,33) 108.0006 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5931 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.7507 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.6458 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.2358 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 119.6183 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 119.1456 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.6878 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 121.1845 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 120.1274 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.5424 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 119.1669 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 119.2906 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 118.9399 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 119.9186 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 121.1412 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.9479 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 118.2537 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 120.7983 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 118.4492 calculate D2E/DX2 analytically ! ! A26 A(5,10,12) 118.4104 calculate D2E/DX2 analytically ! ! A27 A(11,10,12) 123.1404 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 121.9721 calculate D2E/DX2 analytically ! ! A29 A(1,15,31) 120.0045 calculate D2E/DX2 analytically ! ! A30 A(1,15,34) 92.0865 calculate D2E/DX2 analytically ! ! A31 A(1,15,36) 94.0412 calculate D2E/DX2 analytically ! ! A32 A(16,15,31) 118.0179 calculate D2E/DX2 analytically ! ! A33 A(16,15,34) 94.7063 calculate D2E/DX2 analytically ! ! A34 A(16,15,36) 91.8159 calculate D2E/DX2 analytically ! ! A35 A(31,15,34) 83.7649 calculate D2E/DX2 analytically ! ! A36 A(15,16,17) 122.6999 calculate D2E/DX2 analytically ! ! A37 A(15,16,21) 119.7664 calculate D2E/DX2 analytically ! ! A38 A(17,16,21) 117.5336 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 121.7478 calculate D2E/DX2 analytically ! ! A40 A(16,17,30) 120.1199 calculate D2E/DX2 analytically ! ! A41 A(18,17,30) 118.1317 calculate D2E/DX2 analytically ! ! A42 A(17,18,19) 119.7288 calculate D2E/DX2 analytically ! ! A43 A(17,18,29) 119.1862 calculate D2E/DX2 analytically ! ! A44 A(19,18,29) 121.085 calculate D2E/DX2 analytically ! ! A45 A(18,19,20) 119.3245 calculate D2E/DX2 analytically ! ! A46 A(18,19,24) 124.6568 calculate D2E/DX2 analytically ! ! A47 A(20,19,24) 116.0187 calculate D2E/DX2 analytically ! ! A48 A(19,20,21) 120.1625 calculate D2E/DX2 analytically ! ! A49 A(19,20,23) 118.9407 calculate D2E/DX2 analytically ! ! A50 A(21,20,23) 120.8965 calculate D2E/DX2 analytically ! ! A51 A(16,21,20) 121.5015 calculate D2E/DX2 analytically ! ! A52 A(16,21,22) 119.2979 calculate D2E/DX2 analytically ! ! A53 A(20,21,22) 119.2006 calculate D2E/DX2 analytically ! ! A54 A(19,24,25) 118.2086 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 105.8826 calculate D2E/DX2 analytically ! ! A56 A(24,25,27) 111.2047 calculate D2E/DX2 analytically ! ! A57 A(24,25,28) 111.1946 calculate D2E/DX2 analytically ! ! A58 A(26,25,27) 109.4577 calculate D2E/DX2 analytically ! ! A59 A(26,25,28) 109.4634 calculate D2E/DX2 analytically ! ! A60 A(27,25,28) 109.5588 calculate D2E/DX2 analytically ! ! A61 A(15,34,35) 101.845 calculate D2E/DX2 analytically ! ! A62 A(15,36,37) 102.4349 calculate D2E/DX2 analytically ! ! A63 A(31,36,37) 88.1842 calculate D2E/DX2 analytically ! ! A64 L(34,15,36,1,-1) 186.1277 calculate D2E/DX2 analytically ! ! A65 L(34,15,36,1,-2) 168.4578 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 126.4122 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,7) -54.7753 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) -113.2253 calculate D2E/DX2 analytically ! ! D4 D(32,1,2,7) 65.5872 calculate D2E/DX2 analytically ! ! D5 D(33,1,2,3) 4.2212 calculate D2E/DX2 analytically ! ! D6 D(33,1,2,7) -176.9663 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -174.1512 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,31) 4.9802 calculate D2E/DX2 analytically ! ! D9 D(2,1,15,34) 88.984 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,36) -79.4738 calculate D2E/DX2 analytically ! ! D11 D(32,1,15,16) 65.1963 calculate D2E/DX2 analytically ! ! D12 D(32,1,15,31) -115.6723 calculate D2E/DX2 analytically ! ! D13 D(32,1,15,34) -31.6685 calculate D2E/DX2 analytically ! ! D14 D(32,1,15,36) 159.8737 calculate D2E/DX2 analytically ! ! D15 D(33,1,15,16) -51.8421 calculate D2E/DX2 analytically ! ! D16 D(33,1,15,31) 127.2893 calculate D2E/DX2 analytically ! ! D17 D(33,1,15,34) -148.7069 calculate D2E/DX2 analytically ! ! D18 D(33,1,15,36) 42.8353 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 178.9374 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,14) -1.2228 calculate D2E/DX2 analytically ! ! D21 D(7,2,3,4) 0.1003 calculate D2E/DX2 analytically ! ! D22 D(7,2,3,14) 179.9401 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,6) -179.0655 calculate D2E/DX2 analytically ! ! D24 D(1,2,7,8) 0.7826 calculate D2E/DX2 analytically ! ! D25 D(3,2,7,6) -0.2303 calculate D2E/DX2 analytically ! ! D26 D(3,2,7,8) 179.6178 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,5) 0.0726 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,13) 179.8648 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,5) -179.768 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,13) 0.0242 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -0.1229 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,10) 179.8935 calculate D2E/DX2 analytically ! ! D33 D(13,4,5,6) -179.9173 calculate D2E/DX2 analytically ! ! D34 D(13,4,5,10) 0.0991 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,7) -0.0035 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,9) -179.7957 calculate D2E/DX2 analytically ! ! D37 D(10,5,6,7) 179.9801 calculate D2E/DX2 analytically ! ! D38 D(10,5,6,9) 0.1879 calculate D2E/DX2 analytically ! ! D39 D(4,5,10,11) -0.2103 calculate D2E/DX2 analytically ! ! D40 D(4,5,10,12) 179.7929 calculate D2E/DX2 analytically ! ! D41 D(6,5,10,11) 179.8058 calculate D2E/DX2 analytically ! ! D42 D(6,5,10,12) -0.1911 calculate D2E/DX2 analytically ! ! D43 D(5,6,7,2) 0.1829 calculate D2E/DX2 analytically ! ! D44 D(5,6,7,8) -179.6613 calculate D2E/DX2 analytically ! ! D45 D(9,6,7,2) 179.9725 calculate D2E/DX2 analytically ! ! D46 D(9,6,7,8) 0.1282 calculate D2E/DX2 analytically ! ! D47 D(1,15,16,17) -0.8616 calculate D2E/DX2 analytically ! ! D48 D(1,15,16,21) 179.2165 calculate D2E/DX2 analytically ! ! D49 D(31,15,16,17) 179.9904 calculate D2E/DX2 analytically ! ! D50 D(31,15,16,21) 0.0686 calculate D2E/DX2 analytically ! ! D51 D(34,15,16,17) 94.5581 calculate D2E/DX2 analytically ! ! D52 D(34,15,16,21) -85.3637 calculate D2E/DX2 analytically ! ! D53 D(36,15,16,17) -96.7682 calculate D2E/DX2 analytically ! ! D54 D(36,15,16,21) 83.3099 calculate D2E/DX2 analytically ! ! D55 D(1,15,34,35) 163.5183 calculate D2E/DX2 analytically ! ! D56 D(16,15,34,35) 41.1981 calculate D2E/DX2 analytically ! ! D57 D(31,15,34,35) -76.5215 calculate D2E/DX2 analytically ! ! D58 D(1,15,36,37) 58.041 calculate D2E/DX2 analytically ! ! D59 D(16,15,36,37) -179.7281 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -179.593 calculate D2E/DX2 analytically ! ! D61 D(15,16,17,30) 0.1355 calculate D2E/DX2 analytically ! ! D62 D(21,16,17,18) 0.3305 calculate D2E/DX2 analytically ! ! D63 D(21,16,17,30) -179.941 calculate D2E/DX2 analytically ! ! D64 D(15,16,21,20) 179.507 calculate D2E/DX2 analytically ! ! D65 D(15,16,21,22) -0.5583 calculate D2E/DX2 analytically ! ! D66 D(17,16,21,20) -0.4188 calculate D2E/DX2 analytically ! ! D67 D(17,16,21,22) 179.5158 calculate D2E/DX2 analytically ! ! D68 D(16,17,18,19) -0.0629 calculate D2E/DX2 analytically ! ! D69 D(16,17,18,29) 179.9155 calculate D2E/DX2 analytically ! ! D70 D(30,17,18,19) -179.7966 calculate D2E/DX2 analytically ! ! D71 D(30,17,18,29) 0.1818 calculate D2E/DX2 analytically ! ! D72 D(17,18,19,20) -0.1292 calculate D2E/DX2 analytically ! ! D73 D(17,18,19,24) 179.9381 calculate D2E/DX2 analytically ! ! D74 D(29,18,19,20) 179.8928 calculate D2E/DX2 analytically ! ! D75 D(29,18,19,24) -0.0399 calculate D2E/DX2 analytically ! ! D76 D(18,19,20,21) 0.0426 calculate D2E/DX2 analytically ! ! D77 D(18,19,20,23) -179.7836 calculate D2E/DX2 analytically ! ! D78 D(24,19,20,21) 179.981 calculate D2E/DX2 analytically ! ! D79 D(24,19,20,23) 0.1548 calculate D2E/DX2 analytically ! ! D80 D(18,19,24,25) 0.132 calculate D2E/DX2 analytically ! ! D81 D(20,19,24,25) -179.8027 calculate D2E/DX2 analytically ! ! D82 D(19,20,21,16) 0.2389 calculate D2E/DX2 analytically ! ! D83 D(19,20,21,22) -179.6958 calculate D2E/DX2 analytically ! ! D84 D(23,20,21,16) -179.9383 calculate D2E/DX2 analytically ! ! D85 D(23,20,21,22) 0.127 calculate D2E/DX2 analytically ! ! D86 D(19,24,25,26) 179.9463 calculate D2E/DX2 analytically ! ! D87 D(19,24,25,27) -61.2459 calculate D2E/DX2 analytically ! ! D88 D(19,24,25,28) 61.1373 calculate D2E/DX2 analytically ! ! D89 D(37,31,36,15) -120.6333 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041922 0.025458 -0.027322 2 6 0 0.070183 0.001733 1.480570 3 6 0 1.195391 0.452967 2.178806 4 6 0 1.227390 0.457473 3.565210 5 6 0 0.113044 0.000483 4.260079 6 6 0 -1.023821 -0.454582 3.595929 7 6 0 -1.038191 -0.449068 2.211335 8 1 0 -1.908767 -0.791290 1.664075 9 1 0 -1.876275 -0.800851 4.162136 10 7 0 0.136294 -0.001563 5.718670 11 8 0 1.150235 0.400507 6.289646 12 8 0 -0.859248 -0.405454 6.319774 13 1 0 2.097397 0.804022 4.103449 14 1 0 2.060875 0.803820 1.629985 15 6 0 -0.299328 -1.302646 -0.659945 16 6 0 -0.251581 -1.507083 -2.116056 17 6 0 0.092176 -0.492543 -3.008098 18 6 0 0.123028 -0.706191 -4.386044 19 6 0 -0.194846 -1.963099 -4.897926 20 6 0 -0.538496 -2.994992 -4.017166 21 6 0 -0.562149 -2.765631 -2.653416 22 1 0 -0.825711 -3.577465 -1.985049 23 1 0 -0.781030 -3.970514 -4.421577 24 8 0 -0.198210 -2.283008 -6.226709 25 6 0 0.149378 -1.266701 -7.166000 26 1 0 0.083227 -1.732402 -8.146439 27 1 0 -0.547107 -0.425888 -7.114554 28 1 0 1.168660 -0.908141 -7.001144 29 1 0 0.394093 0.110545 -5.040147 30 1 0 0.340431 0.494518 -2.638859 31 1 0 -0.572761 -2.133498 -0.044729 32 1 0 -0.707939 0.753810 -0.348075 33 1 0 1.011207 0.355031 -0.397915 34 8 0 -2.323596 -0.890473 -0.612897 35 1 0 -2.673040 -1.543075 -1.231816 36 8 0 1.618061 -2.075425 -0.421953 37 1 0 1.749872 -2.014490 0.533474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508344 0.000000 3 C 2.525917 1.399014 0.000000 4 C 3.807658 2.427457 1.386781 0.000000 5 C 4.288064 2.779840 2.389124 1.390485 0.000000 6 C 3.807124 2.424832 2.785101 2.429144 1.393069 7 C 2.530495 1.402045 2.409069 2.790636 2.392653 8 H 2.707968 2.139813 3.383625 3.874170 3.384355 9 H 4.681221 3.409346 3.865332 3.401828 2.146886 10 N 5.746830 4.238617 3.722757 2.457355 1.458778 11 O 6.424415 4.944972 4.111424 2.726124 2.314072 12 O 6.425218 4.944445 4.701707 3.561787 2.313543 13 H 4.679146 3.410683 2.154323 1.080144 2.146593 14 H 2.725561 2.151400 1.083219 2.135357 3.369983 15 C 1.510140 2.533722 3.657166 4.825020 5.106352 16 C 2.607227 3.913537 4.937748 6.190607 6.562073 17 C 3.025867 4.515854 5.386561 6.737924 7.284909 18 C 4.420446 5.909409 6.752101 8.111484 8.674960 19 C 5.266232 6.679522 7.605936 8.916647 9.371206 20 C 5.037743 6.290943 7.299647 8.516472 8.826673 21 C 3.879620 5.014778 6.066192 7.229257 7.476877 22 H 4.191245 5.061996 6.137338 7.162494 7.258415 23 H 5.996208 7.165099 8.187702 9.350378 9.588500 24 O 6.619598 8.043272 8.948763 10.267631 10.737036 25 C 7.255477 8.739472 9.559121 10.922168 11.496189 26 H 8.307336 9.781958 10.612419 11.969435 12.526990 27 H 7.125975 8.627865 9.496063 10.862160 11.401748 28 H 7.125681 8.600814 9.280345 10.654397 11.347029 29 H 5.025900 6.529663 7.271355 8.652566 9.305122 30 H 2.670065 4.157591 4.893115 6.267259 6.920341 31 H 2.244822 2.701689 3.841909 4.794302 4.853408 32 H 1.093468 2.124861 3.177782 4.375741 4.740949 33 H 1.088793 2.130505 2.585150 3.970338 4.757026 34 O 2.603364 3.302849 4.688465 5.646506 5.520590 35 H 3.358887 4.155568 5.530035 6.498231 6.348681 36 O 2.655872 3.214049 3.651761 4.739796 5.338154 37 H 2.719001 2.789893 3.017102 3.946518 4.541685 6 7 8 9 10 6 C 0.000000 7 C 1.384679 0.000000 8 H 2.151408 1.083749 0.000000 9 H 1.080357 2.152153 2.498291 0.000000 10 N 2.461122 3.725731 4.609303 2.666850 0.000000 11 O 3.565643 4.705700 5.672194 3.889643 1.231159 12 O 2.729254 4.112565 4.788098 2.417867 1.231080 13 H 3.403478 3.870690 4.954282 4.285922 2.665301 14 H 3.868315 3.392919 4.278269 4.948526 4.590207 15 C 4.399609 3.085249 2.872777 5.098140 6.524516 16 C 5.859256 4.523766 4.189035 6.523350 7.987488 17 C 6.697765 5.340609 5.091387 7.441916 8.740680 18 C 8.067866 6.703727 6.382741 8.779383 10.129261 19 C 8.666510 7.317453 6.882625 9.287775 10.801360 20 C 8.040425 6.747270 6.245835 8.573500 10.207961 21 C 6.678952 5.409149 4.934789 7.213810 8.844191 22 H 6.398356 5.238478 4.717191 6.826504 8.547503 23 H 8.757918 7.514136 6.958047 9.215555 10.927884 24 O 10.025417 8.675800 8.210707 10.627361 12.165893 25 C 10.856106 9.487532 9.079218 11.517246 12.946639 26 H 11.863456 10.497048 10.054846 12.498339 13.972826 27 H 10.721125 9.338839 8.891117 11.360943 12.858410 28 H 10.831004 9.484235 9.196208 11.571602 12.793800 29 H 8.769929 7.412732 7.145842 9.521934 10.762488 30 H 6.452484 5.129848 5.022692 7.269478 8.374727 31 H 4.034427 2.853726 2.550774 4.601392 6.185844 32 H 4.137047 2.847203 2.806790 4.911618 6.171605 33 H 4.554953 3.413911 3.753944 5.519754 6.189122 34 O 4.426469 3.134229 2.316576 4.796777 6.850544 35 H 5.216499 3.965460 3.087958 5.502768 7.653618 36 O 5.074450 4.078593 4.294069 5.903287 6.648593 37 H 4.416482 3.610963 4.019964 5.271532 5.791525 11 12 13 14 15 11 O 0.000000 12 O 2.165295 0.000000 13 H 2.416485 3.888017 0.000000 14 H 4.764910 5.655403 2.473734 0.000000 15 C 7.300601 7.059386 5.733434 3.905321 0.000000 16 C 8.732687 8.529131 7.038547 4.971976 1.471167 17 C 9.400270 9.376672 7.501739 5.202705 2.514631 18 C 10.781944 10.754992 8.845924 6.498307 3.797099 19 C 11.513369 11.344800 9.692063 7.440278 4.290408 20 C 10.982332 10.661188 9.344776 7.285466 3.767250 21 C 9.640283 9.283149 8.091405 6.161880 2.486630 22 H 9.391443 8.890043 8.050577 6.371539 2.684731 23 H 11.728850 11.317791 10.186147 8.215357 4.636748 24 O 12.871624 12.703402 11.023236 8.738399 5.653335 25 C 13.595430 13.550837 11.622528 9.236354 6.521609 26 H 14.631759 14.557485 12.670837 10.291841 7.508571 27 H 13.536487 13.437969 11.590931 9.207644 6.518595 28 H 13.355074 13.483767 11.274132 8.844391 6.520846 29 H 11.358699 11.440494 9.326709 6.910097 4.654472 30 H 8.965647 9.083297 6.974341 4.612875 2.748671 31 H 7.036633 6.601144 5.741615 4.285853 1.069379 32 H 6.901955 6.769564 5.261986 3.403168 2.119726 33 H 6.689160 7.014576 4.652276 2.327142 2.129332 34 O 7.834490 7.102217 6.682845 5.208141 2.066340 35 H 8.658369 7.849238 7.531998 6.008974 2.453437 36 O 7.169008 7.374059 5.385188 3.563227 2.080915 37 H 6.270988 6.548112 4.561743 3.040054 2.475922 16 17 18 19 20 16 C 0.000000 17 C 1.393987 0.000000 18 C 2.436105 1.394752 0.000000 19 C 2.819569 2.411715 1.393874 0.000000 20 C 2.431135 2.770960 2.410870 1.399513 0.000000 21 C 1.403265 2.391835 2.777186 2.411803 1.383105 22 H 2.152504 3.377261 3.861230 3.389546 2.133370 23 H 3.415295 3.854438 3.387386 2.144815 1.083519 24 O 4.183585 3.694529 2.444911 1.366754 2.346231 25 C 5.071537 4.229745 2.836022 2.397419 3.657228 26 H 6.043872 5.285819 3.898110 3.268545 4.362519 27 H 5.122626 4.156453 2.823547 2.720394 4.024200 28 H 5.122490 4.156436 2.823628 2.719487 4.021623 29 H 3.403516 2.141049 1.080918 2.160342 3.400085 30 H 2.151792 1.082708 2.131109 3.380797 3.853431 31 H 2.187681 3.452019 4.622591 4.870871 4.064924 32 H 2.906141 3.044553 4.373478 5.324097 5.248282 33 H 2.830920 2.894142 4.221402 5.203691 5.169451 34 O 2.633047 3.425097 4.500730 4.903425 4.382309 35 H 2.578108 3.450394 4.297386 4.445023 3.797699 36 O 2.586225 3.394406 4.452409 4.830485 4.292074 37 H 3.359060 4.196071 5.344149 5.769288 5.187132 21 22 23 24 25 21 C 0.000000 22 H 1.084092 0.000000 23 H 2.150824 2.468431 0.000000 24 O 3.624058 4.478958 2.538870 0.000000 25 C 4.807959 5.756100 3.963347 1.426872 0.000000 26 H 5.626489 6.495626 4.430653 2.016863 1.087435 27 H 5.037497 6.026764 4.457714 2.087796 1.093026 28 H 5.034750 6.021961 4.453491 2.087664 1.093014 29 H 3.857885 4.941960 4.291688 2.736394 2.544788 30 H 3.382815 4.285838 4.936828 4.569185 4.861420 31 H 2.684205 2.431844 4.751295 6.195121 7.210085 32 H 4.209789 4.631792 6.238429 6.636296 7.162511 33 H 4.159480 4.621449 6.173517 6.511281 7.012827 34 O 3.283692 3.368439 5.135387 6.162086 7.014293 35 H 2.823376 2.849338 4.432464 5.623277 6.577003 36 O 3.195173 3.266713 5.034281 6.085813 6.949333 37 H 4.008232 3.926765 5.897798 7.040398 7.899536 26 27 28 29 30 26 H 0.000000 27 H 1.780193 0.000000 28 H 1.780245 1.785857 0.000000 29 H 3.625210 2.340253 2.341621 0.000000 30 H 5.946324 4.654752 4.656495 2.432385 0.000000 31 H 8.138115 7.273171 7.275009 5.561001 3.803932 32 H 8.223241 6.870429 7.109644 4.862489 2.532589 33 H 8.078252 6.939123 6.724808 4.689448 2.343337 34 O 7.953358 6.755982 7.280513 5.290407 3.622121 35 H 7.446131 6.354078 6.960384 5.161894 3.900329 36 O 7.882961 7.224945 6.697034 5.253977 3.626516 37 H 8.842973 8.141996 7.637558 6.117120 4.283146 31 32 33 34 35 31 H 0.000000 32 H 2.906345 0.000000 33 H 2.970937 1.765495 0.000000 34 O 2.221114 2.320376 3.566288 0.000000 35 H 2.483737 3.149334 4.227514 0.964915 0.000000 36 O 2.223819 3.663374 2.505188 4.120343 4.399185 37 H 2.396477 3.805450 2.650988 4.378438 4.785461 36 37 36 O 0.000000 37 H 0.966400 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 0.220915 -0.476859 -0.745903 2 6 0 1.701282 -0.336987 -0.492822 3 6 0 2.500727 -1.468781 -0.300028 4 6 0 3.866630 -1.356788 -0.088072 5 6 0 4.437256 -0.088941 -0.068057 6 6 0 3.670334 1.058471 -0.257577 7 6 0 2.308492 0.926550 -0.470462 8 1 0 1.684253 1.798561 -0.626776 9 1 0 4.141526 2.030503 -0.240166 10 7 0 5.872779 0.041136 0.156409 11 8 0 6.535091 -0.982797 0.325691 12 8 0 6.363972 1.169924 0.167537 13 1 0 4.482738 -2.231057 0.062838 14 1 0 2.047831 -2.452688 -0.313283 15 6 0 -0.645239 0.330096 0.191713 16 6 0 -2.112567 0.224329 0.181907 17 6 0 -2.801722 -0.608329 -0.698402 18 6 0 -4.194255 -0.686942 -0.696025 19 6 0 -4.928392 0.081121 0.206198 20 6 0 -4.253388 0.919907 1.100314 21 6 0 -2.871848 0.983899 1.085067 22 1 0 -2.364764 1.635165 1.787899 23 1 0 -4.830061 1.511533 1.801342 24 8 0 -6.292249 0.083555 0.295108 25 6 0 -7.027473 -0.758162 -0.591979 26 1 0 -8.076065 -0.601379 -0.350342 27 1 0 -6.849359 -0.484571 -1.635113 28 1 0 -6.772267 -1.810173 -0.440909 29 1 0 -4.686220 -1.345572 -1.397853 30 1 0 -2.257459 -1.213631 -1.412297 31 1 0 -0.194089 0.992860 0.899370 32 1 0 0.011446 -0.145720 -1.766756 33 1 0 -0.057308 -1.526688 -0.668953 34 8 0 -0.585829 1.979390 -1.051693 35 1 0 -1.319893 2.507616 -0.715260 36 8 0 -0.490761 -1.040296 1.750036 37 1 0 0.463934 -1.086408 1.892726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1783169 0.0974678 0.0951986 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1563.5145071497 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.49D-07 NBFU= 659 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237341/Gau-296448.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 23536803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 494. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2736 99. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 494. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-14 for 2742 2736. Error on total polarization charges = 0.02543 SCF Done: E(RB3LYP) = -1012.37351303 A.U. after 2 cycles NFock= 2 Conv=0.12D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 659 NBasis= 663 NAE= 77 NBE= 77 NFC= 0 NFV= 0 NROrb= 659 NOA= 77 NOB= 77 NVA= 582 NVB= 582 **** Warning!!: The largest alpha MO coefficient is 0.16796001D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 38 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.48D-14 1.00D-09 XBig12= 4.13D+02 1.05D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.48D-14 1.00D-09 XBig12= 1.42D+02 5.11D+00. 111 vectors produced by pass 2 Test12= 4.48D-14 1.00D-09 XBig12= 1.97D+00 1.47D-01. 111 vectors produced by pass 3 Test12= 4.48D-14 1.00D-09 XBig12= 1.01D-02 7.03D-03. 111 vectors produced by pass 4 Test12= 4.48D-14 1.00D-09 XBig12= 2.97D-05 5.16D-04. 110 vectors produced by pass 5 Test12= 4.48D-14 1.00D-09 XBig12= 5.30D-08 1.79D-05. 51 vectors produced by pass 6 Test12= 4.48D-14 1.00D-09 XBig12= 8.18D-11 1.08D-06. 4 vectors produced by pass 7 Test12= 4.48D-14 1.00D-09 XBig12= 1.30D-13 3.97D-08. 1 vectors produced by pass 8 Test12= 4.48D-14 1.00D-09 XBig12= 2.21D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 721 with 114 vectors. Isotropic polarizability for W= 0.000000 338.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16932 -19.16923 -19.15911 -19.03736 -19.03470 Alpha occ. eigenvalues -- -14.56341 -10.23712 -10.23520 -10.22834 -10.22030 Alpha occ. eigenvalues -- -10.20262 -10.19982 -10.19836 -10.18887 -10.18237 Alpha occ. eigenvalues -- -10.17778 -10.17426 -10.17409 -10.17295 -10.17240 Alpha occ. eigenvalues -- -10.17139 -1.24239 -1.07049 -1.06725 -0.89679 Alpha occ. eigenvalues -- -0.88780 -0.87626 -0.85798 -0.82521 -0.78225 Alpha occ. eigenvalues -- -0.77101 -0.75465 -0.74991 -0.71113 -0.67903 Alpha occ. eigenvalues -- -0.63634 -0.63035 -0.61205 -0.59185 -0.57205 Alpha occ. eigenvalues -- -0.57044 -0.54815 -0.53783 -0.53328 -0.50393 Alpha occ. eigenvalues -- -0.48762 -0.47855 -0.47170 -0.47140 -0.45780 Alpha occ. eigenvalues -- -0.44765 -0.44500 -0.43161 -0.42692 -0.42140 Alpha occ. eigenvalues -- -0.40005 -0.39634 -0.38731 -0.37826 -0.37291 Alpha occ. eigenvalues -- -0.36742 -0.36380 -0.35630 -0.34395 -0.33255 Alpha occ. eigenvalues -- -0.33223 -0.33132 -0.32647 -0.31084 -0.28508 Alpha occ. eigenvalues -- -0.27737 -0.27247 -0.26074 -0.23605 -0.22653 Alpha occ. eigenvalues -- -0.21250 -0.21199 Alpha virt. eigenvalues -- -0.10747 -0.03159 -0.02857 -0.01578 -0.00805 Alpha virt. eigenvalues -- 0.00291 0.00984 0.01888 0.02388 0.02472 Alpha virt. eigenvalues -- 0.02888 0.03567 0.03925 0.04326 0.04444 Alpha virt. eigenvalues -- 0.05041 0.05324 0.06074 0.06374 0.06709 Alpha virt. eigenvalues -- 0.07559 0.07729 0.08376 0.08816 0.08984 Alpha virt. eigenvalues -- 0.09647 0.10258 0.10713 0.11374 0.11794 Alpha virt. eigenvalues -- 0.11885 0.12214 0.12502 0.12731 0.13137 Alpha virt. eigenvalues -- 0.13421 0.13808 0.14193 0.14314 0.14610 Alpha virt. eigenvalues -- 0.15172 0.15410 0.15609 0.15893 0.16241 Alpha virt. eigenvalues -- 0.16529 0.16933 0.17364 0.17735 0.18186 Alpha virt. eigenvalues -- 0.18616 0.18740 0.18977 0.19276 0.19307 Alpha virt. eigenvalues -- 0.19773 0.20080 0.20360 0.20554 0.20983 Alpha virt. eigenvalues -- 0.21287 0.21420 0.21669 0.21947 0.22031 Alpha virt. eigenvalues -- 0.22328 0.22609 0.22953 0.23207 0.23408 Alpha virt. eigenvalues -- 0.24219 0.24293 0.24608 0.25180 0.25500 Alpha virt. eigenvalues -- 0.25843 0.26139 0.26618 0.26968 0.27240 Alpha virt. eigenvalues -- 0.27331 0.27792 0.27962 0.28304 0.29040 Alpha virt. eigenvalues -- 0.29063 0.29217 0.29457 0.29705 0.30005 Alpha virt. eigenvalues -- 0.30498 0.30997 0.31954 0.32157 0.32663 Alpha virt. eigenvalues -- 0.32999 0.33087 0.33677 0.34424 0.34546 Alpha virt. eigenvalues -- 0.34939 0.35352 0.35396 0.35998 0.36898 Alpha virt. eigenvalues -- 0.37328 0.37836 0.38480 0.39475 0.40079 Alpha virt. eigenvalues -- 0.40440 0.41064 0.41725 0.42838 0.43285 Alpha virt. eigenvalues -- 0.43971 0.44227 0.44682 0.45158 0.46688 Alpha virt. eigenvalues -- 0.47924 0.48525 0.49690 0.49804 0.50051 Alpha virt. eigenvalues -- 0.51140 0.51370 0.51796 0.52011 0.52605 Alpha virt. eigenvalues -- 0.52959 0.53394 0.54117 0.54604 0.55113 Alpha virt. eigenvalues -- 0.56019 0.56355 0.56715 0.57188 0.57454 Alpha virt. eigenvalues -- 0.58829 0.59550 0.60241 0.60652 0.60941 Alpha virt. eigenvalues -- 0.61536 0.61864 0.62227 0.62534 0.62794 Alpha virt. eigenvalues -- 0.63101 0.63539 0.63744 0.63886 0.65347 Alpha virt. eigenvalues -- 0.65962 0.66091 0.66348 0.67019 0.67566 Alpha virt. eigenvalues -- 0.68123 0.68168 0.68672 0.69292 0.69889 Alpha virt. eigenvalues -- 0.70650 0.71218 0.71455 0.71926 0.72765 Alpha virt. eigenvalues -- 0.73153 0.73706 0.74246 0.75341 0.75425 Alpha virt. eigenvalues -- 0.75629 0.76214 0.76408 0.77253 0.77728 Alpha virt. eigenvalues -- 0.78313 0.78541 0.80164 0.80505 0.80657 Alpha virt. eigenvalues -- 0.81558 0.82448 0.82542 0.83077 0.83666 Alpha virt. eigenvalues -- 0.83707 0.84519 0.85233 0.85435 0.85670 Alpha virt. eigenvalues -- 0.86377 0.86899 0.87725 0.88816 0.88979 Alpha virt. eigenvalues -- 0.89843 0.90271 0.91441 0.91805 0.92523 Alpha virt. eigenvalues -- 0.93035 0.95278 0.95742 0.97726 0.99360 Alpha virt. eigenvalues -- 1.00228 1.01300 1.01808 1.02189 1.02528 Alpha virt. eigenvalues -- 1.03481 1.04405 1.05404 1.05965 1.07100 Alpha virt. eigenvalues -- 1.07389 1.08427 1.09337 1.09533 1.10529 Alpha virt. eigenvalues -- 1.11890 1.12242 1.13354 1.14226 1.14814 Alpha virt. eigenvalues -- 1.15314 1.15522 1.16434 1.17054 1.17269 Alpha virt. eigenvalues -- 1.17584 1.18273 1.19792 1.20547 1.20916 Alpha virt. eigenvalues -- 1.21527 1.22221 1.23559 1.24378 1.24552 Alpha virt. eigenvalues -- 1.24790 1.25540 1.25711 1.27005 1.28114 Alpha virt. eigenvalues -- 1.28761 1.29298 1.30447 1.31736 1.32062 Alpha virt. eigenvalues -- 1.32556 1.32817 1.33962 1.34329 1.35845 Alpha virt. eigenvalues -- 1.35973 1.36345 1.36919 1.37241 1.37998 Alpha virt. eigenvalues -- 1.38173 1.39792 1.40698 1.41333 1.42804 Alpha virt. eigenvalues -- 1.43224 1.44440 1.44486 1.46483 1.47616 Alpha virt. eigenvalues -- 1.49718 1.50413 1.50894 1.51452 1.52266 Alpha virt. eigenvalues -- 1.53459 1.54236 1.55112 1.56411 1.58232 Alpha virt. eigenvalues -- 1.58953 1.60569 1.61354 1.62460 1.63142 Alpha virt. eigenvalues -- 1.63802 1.64301 1.65338 1.66059 1.66433 Alpha virt. eigenvalues -- 1.68026 1.69212 1.70346 1.72248 1.72557 Alpha virt. eigenvalues -- 1.74133 1.75078 1.75625 1.76033 1.76232 Alpha virt. eigenvalues -- 1.77228 1.78320 1.79091 1.79456 1.80417 Alpha virt. eigenvalues -- 1.82330 1.83657 1.84228 1.85008 1.85393 Alpha virt. eigenvalues -- 1.86138 1.88715 1.89146 1.89945 1.90542 Alpha virt. eigenvalues -- 1.91760 1.93672 1.94042 1.96204 1.97716 Alpha virt. eigenvalues -- 1.99200 1.99527 2.00184 2.02479 2.04546 Alpha virt. eigenvalues -- 2.05403 2.10072 2.13175 2.15515 2.17169 Alpha virt. eigenvalues -- 2.17856 2.19460 2.21002 2.21970 2.22885 Alpha virt. eigenvalues -- 2.23955 2.24491 2.25221 2.26113 2.27444 Alpha virt. eigenvalues -- 2.27843 2.30237 2.31888 2.32949 2.34306 Alpha virt. eigenvalues -- 2.34937 2.36878 2.37956 2.39567 2.39749 Alpha virt. eigenvalues -- 2.43071 2.43761 2.46663 2.49963 2.52231 Alpha virt. eigenvalues -- 2.54180 2.55264 2.56293 2.59402 2.61388 Alpha virt. eigenvalues -- 2.63049 2.63958 2.63980 2.64838 2.66411 Alpha virt. eigenvalues -- 2.67356 2.69336 2.70296 2.70846 2.73337 Alpha virt. eigenvalues -- 2.74854 2.76294 2.77935 2.78671 2.78825 Alpha virt. eigenvalues -- 2.80649 2.80939 2.82804 2.83268 2.84256 Alpha virt. eigenvalues -- 2.84851 2.85251 2.87175 2.88161 2.89810 Alpha virt. eigenvalues -- 2.91800 2.93283 2.95187 2.96227 2.97591 Alpha virt. eigenvalues -- 2.98969 3.01498 3.02756 3.04629 3.05867 Alpha virt. eigenvalues -- 3.07152 3.07712 3.09568 3.10470 3.11094 Alpha virt. eigenvalues -- 3.11410 3.12494 3.13610 3.14041 3.14271 Alpha virt. eigenvalues -- 3.15598 3.16842 3.17732 3.18883 3.19925 Alpha virt. eigenvalues -- 3.22188 3.23374 3.25598 3.27062 3.28223 Alpha virt. eigenvalues -- 3.29614 3.30617 3.30728 3.32252 3.34060 Alpha virt. eigenvalues -- 3.34628 3.36795 3.37211 3.38358 3.38697 Alpha virt. eigenvalues -- 3.39663 3.40284 3.41300 3.42190 3.43757 Alpha virt. eigenvalues -- 3.44743 3.45488 3.47352 3.47901 3.48513 Alpha virt. eigenvalues -- 3.49885 3.51059 3.53532 3.53935 3.54694 Alpha virt. eigenvalues -- 3.54883 3.57203 3.57556 3.58120 3.58636 Alpha virt. eigenvalues -- 3.59053 3.60615 3.61311 3.61651 3.62562 Alpha virt. eigenvalues -- 3.62963 3.63367 3.64311 3.64842 3.66026 Alpha virt. eigenvalues -- 3.67873 3.69144 3.69526 3.71983 3.72474 Alpha virt. eigenvalues -- 3.74222 3.76132 3.76527 3.78629 3.79698 Alpha virt. eigenvalues -- 3.80680 3.80822 3.81609 3.82319 3.83317 Alpha virt. eigenvalues -- 3.84639 3.85767 3.87865 3.90127 3.92321 Alpha virt. eigenvalues -- 3.93453 3.93518 3.94500 3.96435 3.97780 Alpha virt. eigenvalues -- 4.00547 4.01557 4.03536 4.04717 4.08307 Alpha virt. eigenvalues -- 4.09610 4.14020 4.15500 4.16162 4.17699 Alpha virt. eigenvalues -- 4.18945 4.21825 4.24640 4.26861 4.30101 Alpha virt. eigenvalues -- 4.32564 4.36933 4.41316 4.46380 4.52686 Alpha virt. eigenvalues -- 4.55571 4.57637 4.65603 4.69483 4.72547 Alpha virt. eigenvalues -- 4.81250 4.81389 4.83155 4.83361 4.86986 Alpha virt. eigenvalues -- 5.00390 5.01374 5.03038 5.03676 5.03973 Alpha virt. eigenvalues -- 5.08132 5.10614 5.15098 5.17052 5.25206 Alpha virt. eigenvalues -- 5.28016 5.29767 5.32888 5.49279 5.49862 Alpha virt. eigenvalues -- 5.50846 5.76436 5.77756 5.89082 5.98675 Alpha virt. eigenvalues -- 6.32101 6.71580 6.73297 6.80150 6.83201 Alpha virt. eigenvalues -- 6.91059 6.94601 6.94790 6.96067 6.97142 Alpha virt. eigenvalues -- 6.98192 7.01401 7.03114 7.03323 7.04240 Alpha virt. eigenvalues -- 7.06440 7.08162 7.08763 7.10350 7.15485 Alpha virt. eigenvalues -- 7.17990 7.25081 7.28624 7.34565 7.44674 Alpha virt. eigenvalues -- 7.51973 23.68876 23.74895 23.94705 23.97270 Alpha virt. eigenvalues -- 24.00369 24.03876 24.04331 24.05933 24.07446 Alpha virt. eigenvalues -- 24.13912 24.15230 24.15742 24.16687 24.19211 Alpha virt. eigenvalues -- 24.25695 35.54962 49.93481 50.01988 50.04528 Alpha virt. eigenvalues -- 50.05026 50.05365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.395069 0.050750 0.154298 0.034837 -0.828518 0.137451 2 C 0.050750 8.705741 -0.033328 -0.509686 -1.904199 -0.242965 3 C 0.154298 -0.033328 7.578127 0.738484 -1.004720 -0.478846 4 C 0.034837 -0.509686 0.738484 7.396311 0.370364 -2.020772 5 C -0.828518 -1.904199 -1.004720 0.370364 10.088337 -0.706699 6 C 0.137451 -0.242965 -0.478846 -2.020772 -0.706699 10.298483 7 C -2.085960 0.140797 -1.469819 -0.209259 0.280910 -1.335220 8 H -0.019168 -0.087781 0.019149 -0.002416 0.029332 -0.002428 9 H 0.004965 0.037633 0.000446 -0.009793 -0.116091 0.483600 10 N 0.011981 -0.020822 0.074454 0.010073 0.055535 -0.177778 11 O -0.000515 0.029569 0.070153 0.160795 -0.387742 0.050813 12 O 0.000235 0.057857 0.003613 0.022676 -0.474002 0.307051 13 H 0.003741 0.001218 -0.006760 0.435646 -0.070924 0.003636 14 H 0.015473 -0.037168 0.370564 -0.013995 0.009464 0.002699 15 C 0.373725 -1.174113 0.288782 0.001400 -0.088578 0.235206 16 C -0.008617 -1.051483 0.106748 -0.029975 0.020855 0.072809 17 C -1.187008 1.980729 -0.152078 0.034662 0.088284 -0.125372 18 C -0.065019 0.314150 -0.032620 0.000752 0.004312 -0.011902 19 C -0.066001 0.003567 -0.010914 -0.000503 -0.001193 -0.001666 20 C 0.074276 0.090320 0.019104 0.001021 0.002911 0.000924 21 C 0.487794 -1.105275 0.043047 -0.007503 -0.087072 0.041560 22 H 0.000114 0.001922 0.000200 0.000082 -0.000020 -0.000236 23 H 0.000699 -0.000122 0.000002 -0.000001 -0.000001 0.000002 24 O -0.001219 -0.000117 -0.000035 -0.000002 -0.000000 0.000000 25 C -0.003243 -0.001513 -0.000116 -0.000023 -0.000005 0.000019 26 H -0.000005 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 H 0.000136 0.000025 -0.000001 0.000000 0.000000 -0.000000 28 H -0.000048 -0.000007 0.000003 0.000000 -0.000000 0.000000 29 H 0.001119 -0.000441 0.000118 0.000011 -0.000001 -0.000006 30 H -0.004772 -0.008947 -0.001016 -0.000137 -0.000231 0.000033 31 H -0.108327 -0.008400 0.029405 0.002336 0.004902 0.014791 32 H 0.378246 0.085356 0.035751 0.000626 0.001472 0.007382 33 H 0.335573 -0.058897 0.024485 0.036088 0.004084 -0.006890 34 O -0.068439 0.130723 -0.027172 0.005383 -0.004490 -0.029425 35 H 0.005465 0.006813 -0.005115 -0.000032 -0.001392 -0.005887 36 O -0.066972 0.369059 -0.046669 0.005057 -0.006620 -0.034866 37 H -0.025628 -0.002990 0.011927 0.001932 0.001197 0.001131 7 8 9 10 11 12 1 C -2.085960 -0.019168 0.004965 0.011981 -0.000515 0.000235 2 C 0.140797 -0.087781 0.037633 -0.020822 0.029569 0.057857 3 C -1.469819 0.019149 0.000446 0.074454 0.070153 0.003613 4 C -0.209259 -0.002416 -0.009793 0.010073 0.160795 0.022676 5 C 0.280910 0.029332 -0.116091 0.055535 -0.387742 -0.474002 6 C -1.335220 -0.002428 0.483600 -0.177778 0.050813 0.307051 7 C 11.269180 0.417256 -0.044903 0.044005 0.025950 0.030661 8 H 0.417256 0.499079 -0.004747 -0.000404 0.000044 0.000129 9 H -0.044903 -0.004747 0.516472 -0.010394 0.000013 0.001791 10 N 0.044005 -0.000404 -0.010394 6.177131 0.423240 0.434304 11 O 0.025950 0.000044 0.000013 0.423240 7.901272 -0.069442 12 O 0.030661 0.000129 0.001791 0.434304 -0.069442 7.897614 13 H -0.011049 0.000075 -0.000293 -0.011011 0.003457 -0.000056 14 H 0.005631 -0.000289 0.000081 -0.000332 0.000083 0.000056 15 C -0.616953 0.003139 -0.001720 -0.001526 0.000038 0.000784 16 C 0.237688 -0.002192 -0.000151 -0.000459 -0.000001 -0.000014 17 C 0.416095 -0.005695 -0.000146 -0.000284 -0.000052 -0.000066 18 C 0.010087 -0.000775 -0.000001 -0.000008 -0.000001 -0.000002 19 C -0.025477 -0.000355 0.000002 0.000001 -0.000000 -0.000000 20 C 0.063318 0.000790 -0.000012 -0.000007 0.000001 0.000002 21 C -0.640355 0.001814 0.000084 0.000313 0.000022 0.000043 22 H -0.000827 0.000025 0.000000 0.000000 -0.000000 -0.000000 23 H -0.000034 0.000000 0.000000 0.000000 -0.000000 -0.000000 24 O 0.000027 -0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000011 -0.000001 0.000000 -0.000000 -0.000000 -0.000000 26 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000003 -0.000000 -0.000000 0.000000 -0.000000 0.000000 28 H -0.000004 -0.000000 0.000000 0.000000 0.000000 -0.000000 29 H -0.000163 0.000000 0.000000 0.000000 -0.000000 -0.000000 30 H -0.001545 -0.000001 0.000000 0.000000 -0.000000 0.000000 31 H 0.024615 0.002875 0.000023 -0.000054 0.000002 0.000005 32 H -0.075589 0.002259 -0.000019 -0.000027 0.000002 -0.000000 33 H 0.038143 -0.000153 0.000025 -0.000037 0.000006 0.000004 34 O 0.084430 -0.019394 0.000236 0.000166 -0.000001 -0.000018 35 H -0.031046 0.000772 0.000001 0.000005 0.000000 -0.000000 36 O -0.084829 -0.000003 -0.000000 0.000202 0.000003 0.000000 37 H 0.004938 -0.000070 -0.000001 -0.000042 -0.000000 -0.000007 13 14 15 16 17 18 1 C 0.003741 0.015473 0.373725 -0.008617 -1.187008 -0.065019 2 C 0.001218 -0.037168 -1.174113 -1.051483 1.980729 0.314150 3 C -0.006760 0.370564 0.288782 0.106748 -0.152078 -0.032620 4 C 0.435646 -0.013995 0.001400 -0.029975 0.034662 0.000752 5 C -0.070924 0.009464 -0.088578 0.020855 0.088284 0.004312 6 C 0.003636 0.002699 0.235206 0.072809 -0.125372 -0.011902 7 C -0.011049 0.005631 -0.616953 0.237688 0.416095 0.010087 8 H 0.000075 -0.000289 0.003139 -0.002192 -0.005695 -0.000775 9 H -0.000293 0.000081 -0.001720 -0.000151 -0.000146 -0.000001 10 N -0.011011 -0.000332 -0.001526 -0.000459 -0.000284 -0.000008 11 O 0.003457 0.000083 0.000038 -0.000001 -0.000052 -0.000001 12 O -0.000056 0.000056 0.000784 -0.000014 -0.000066 -0.000002 13 H 0.515047 -0.005174 -0.000101 0.000138 -0.000138 -0.000003 14 H -0.005174 0.545695 -0.008582 0.001770 -0.006320 -0.000282 15 C -0.000101 -0.008582 8.486143 0.416123 -4.637988 -0.933370 16 C 0.000138 0.001770 0.416123 14.639486 -0.361591 -1.956775 17 C -0.000138 -0.006320 -4.637988 -0.361591 15.868975 2.653201 18 C -0.000003 -0.000282 -0.933370 -1.956775 2.653201 7.416177 19 C 0.000000 0.000039 -0.193283 -2.404918 -0.904315 0.851172 20 C 0.000000 -0.000177 -0.944774 2.446068 1.559012 -1.214946 21 C 0.000036 0.002335 4.481240 -6.360466 -9.533659 -1.172239 22 H -0.000000 0.000001 -0.008237 -0.024978 0.022423 0.006209 23 H 0.000000 0.000000 0.003141 -0.000799 -0.004437 0.014602 24 O -0.000000 -0.000000 0.009041 -0.049988 -0.012591 0.152118 25 C 0.000000 -0.000000 0.016150 -0.034200 -0.072064 -0.155343 26 H -0.000000 0.000000 -0.000065 -0.000474 -0.001242 0.000310 27 H -0.000000 -0.000000 -0.000348 0.000341 0.001546 0.013602 28 H 0.000000 0.000000 -0.000135 -0.001206 0.001998 0.017201 29 H -0.000000 0.000000 0.001714 0.054221 0.044131 0.409269 30 H 0.000000 0.000025 0.012815 -0.030697 0.378806 -0.033194 31 H 0.000001 0.000076 0.427093 0.122349 0.060673 0.000445 32 H 0.000017 0.000131 -0.109658 -0.119169 0.136656 0.027182 33 H -0.000090 0.005884 -0.083203 -0.025179 0.053393 0.013393 34 O -0.000010 0.000143 -0.348241 -0.133243 0.471547 0.052229 35 H -0.000000 0.000005 0.056894 -0.028205 -0.032580 -0.001901 36 O -0.000005 -0.002429 -0.231378 -0.868844 0.471975 0.077280 37 H 0.000003 -0.000957 0.048755 0.041643 0.001032 0.000132 19 20 21 22 23 24 1 C -0.066001 0.074276 0.487794 0.000114 0.000699 -0.001219 2 C 0.003567 0.090320 -1.105275 0.001922 -0.000122 -0.000117 3 C -0.010914 0.019104 0.043047 0.000200 0.000002 -0.000035 4 C -0.000503 0.001021 -0.007503 0.000082 -0.000001 -0.000002 5 C -0.001193 0.002911 -0.087072 -0.000020 -0.000001 -0.000000 6 C -0.001666 0.000924 0.041560 -0.000236 0.000002 0.000000 7 C -0.025477 0.063318 -0.640355 -0.000827 -0.000034 0.000027 8 H -0.000355 0.000790 0.001814 0.000025 0.000000 -0.000000 9 H 0.000002 -0.000012 0.000084 0.000000 0.000000 0.000000 10 N 0.000001 -0.000007 0.000313 0.000000 0.000000 0.000000 11 O -0.000000 0.000001 0.000022 -0.000000 -0.000000 0.000000 12 O -0.000000 0.000002 0.000043 -0.000000 -0.000000 0.000000 13 H 0.000000 0.000000 0.000036 -0.000000 0.000000 -0.000000 14 H 0.000039 -0.000177 0.002335 0.000001 0.000000 -0.000000 15 C -0.193283 -0.944774 4.481240 -0.008237 0.003141 0.009041 16 C -2.404918 2.446068 -6.360466 -0.024978 -0.000799 -0.049988 17 C -0.904315 1.559012 -9.533659 0.022423 -0.004437 -0.012591 18 C 0.851172 -1.214946 -1.172239 0.006209 0.014602 0.152118 19 C 7.899895 -1.180104 1.715434 0.015514 -0.079618 0.414355 20 C -1.180104 11.127449 -5.627680 -0.074350 0.488836 -0.685120 21 C 1.715434 -5.627680 23.549008 0.397853 -0.079388 0.079269 22 H 0.015514 -0.074350 0.397853 0.562465 -0.006031 -0.000720 23 H -0.079618 0.488836 -0.079388 -0.006031 0.554186 0.007565 24 O 0.414355 -0.685120 0.079269 -0.000720 0.007565 8.488269 25 C -0.094595 0.030026 0.138718 -0.000088 -0.001430 0.214002 26 H 0.016267 -0.004167 -0.000443 -0.000000 -0.000039 -0.046870 27 H -0.028481 0.017011 -0.005853 -0.000002 0.000080 -0.033652 28 H -0.030618 0.010498 -0.003573 -0.000001 0.000083 -0.033644 29 H -0.153088 0.010714 -0.010560 0.000096 -0.000341 -0.007350 30 H 0.002666 -0.018419 0.036611 -0.000497 0.000106 -0.000458 31 H -0.006869 0.018083 -0.162403 0.004810 -0.000032 -0.000011 32 H 0.002635 0.003529 -0.037207 0.000059 -0.000001 -0.000002 33 H 0.003024 -0.002390 -0.017878 0.000038 -0.000001 -0.000005 34 O -0.008312 0.041714 -0.327218 -0.000336 0.000030 -0.000127 35 H 0.006296 -0.022016 0.081655 -0.000885 0.000007 -0.000001 36 O 0.028771 0.007842 0.210984 0.000991 0.000079 -0.000086 37 H -0.000826 -0.008190 -0.033738 -0.000099 0.000001 0.000001 25 26 27 28 29 30 1 C -0.003243 -0.000005 0.000136 -0.000048 0.001119 -0.004772 2 C -0.001513 -0.000000 0.000025 -0.000007 -0.000441 -0.008947 3 C -0.000116 0.000000 -0.000001 0.000003 0.000118 -0.001016 4 C -0.000023 0.000000 0.000000 0.000000 0.000011 -0.000137 5 C -0.000005 -0.000000 0.000000 -0.000000 -0.000001 -0.000231 6 C 0.000019 -0.000000 -0.000000 0.000000 -0.000006 0.000033 7 C 0.000011 -0.000000 0.000003 -0.000004 -0.000163 -0.001545 8 H -0.000001 0.000000 -0.000000 -0.000000 0.000000 -0.000001 9 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 12 O -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 13 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000025 15 C 0.016150 -0.000065 -0.000348 -0.000135 0.001714 0.012815 16 C -0.034200 -0.000474 0.000341 -0.001206 0.054221 -0.030697 17 C -0.072064 -0.001242 0.001546 0.001998 0.044131 0.378806 18 C -0.155343 0.000310 0.013602 0.017201 0.409269 -0.033194 19 C -0.094595 0.016267 -0.028481 -0.030618 -0.153088 0.002666 20 C 0.030026 -0.004167 0.017011 0.010498 0.010714 -0.018419 21 C 0.138718 -0.000443 -0.005853 -0.003573 -0.010560 0.036611 22 H -0.000088 -0.000000 -0.000002 -0.000001 0.000096 -0.000497 23 H -0.001430 -0.000039 0.000080 0.000083 -0.000341 0.000106 24 O 0.214002 -0.046870 -0.033652 -0.033644 -0.007350 -0.000458 25 C 4.905951 0.406868 0.411758 0.415367 -0.005038 0.000776 26 H 0.406868 0.534344 -0.025615 -0.025639 0.000279 -0.000002 27 H 0.411758 -0.025615 0.550250 -0.045522 -0.001543 0.000042 28 H 0.415367 -0.025639 -0.045522 0.550792 -0.001445 0.000048 29 H -0.005038 0.000279 -0.001543 -0.001445 0.554269 -0.006199 30 H 0.000776 -0.000002 0.000042 0.000048 -0.006199 0.571065 31 H -0.000023 0.000000 0.000000 -0.000000 0.000016 -0.000288 32 H -0.000025 -0.000000 0.000000 0.000000 0.000008 -0.001585 33 H -0.000040 -0.000000 0.000000 -0.000000 0.000033 -0.000797 34 O -0.001393 0.000000 0.000005 -0.000001 0.000058 -0.001599 35 H -0.000019 -0.000000 -0.000000 -0.000000 -0.000007 0.000093 36 O -0.000657 0.000000 -0.000000 0.000007 0.000030 -0.000787 37 H 0.000018 -0.000000 0.000000 -0.000000 0.000000 -0.000040 31 32 33 34 35 36 1 C -0.108327 0.378246 0.335573 -0.068439 0.005465 -0.066972 2 C -0.008400 0.085356 -0.058897 0.130723 0.006813 0.369059 3 C 0.029405 0.035751 0.024485 -0.027172 -0.005115 -0.046669 4 C 0.002336 0.000626 0.036088 0.005383 -0.000032 0.005057 5 C 0.004902 0.001472 0.004084 -0.004490 -0.001392 -0.006620 6 C 0.014791 0.007382 -0.006890 -0.029425 -0.005887 -0.034866 7 C 0.024615 -0.075589 0.038143 0.084430 -0.031046 -0.084829 8 H 0.002875 0.002259 -0.000153 -0.019394 0.000772 -0.000003 9 H 0.000023 -0.000019 0.000025 0.000236 0.000001 -0.000000 10 N -0.000054 -0.000027 -0.000037 0.000166 0.000005 0.000202 11 O 0.000002 0.000002 0.000006 -0.000001 0.000000 0.000003 12 O 0.000005 -0.000000 0.000004 -0.000018 -0.000000 0.000000 13 H 0.000001 0.000017 -0.000090 -0.000010 -0.000000 -0.000005 14 H 0.000076 0.000131 0.005884 0.000143 0.000005 -0.002429 15 C 0.427093 -0.109658 -0.083203 -0.348241 0.056894 -0.231378 16 C 0.122349 -0.119169 -0.025179 -0.133243 -0.028205 -0.868844 17 C 0.060673 0.136656 0.053393 0.471547 -0.032580 0.471975 18 C 0.000445 0.027182 0.013393 0.052229 -0.001901 0.077280 19 C -0.006869 0.002635 0.003024 -0.008312 0.006296 0.028771 20 C 0.018083 0.003529 -0.002390 0.041714 -0.022016 0.007842 21 C -0.162403 -0.037207 -0.017878 -0.327218 0.081655 0.210984 22 H 0.004810 0.000059 0.000038 -0.000336 -0.000885 0.000991 23 H -0.000032 -0.000001 -0.000001 0.000030 0.000007 0.000079 24 O -0.000011 -0.000002 -0.000005 -0.000127 -0.000001 -0.000086 25 C -0.000023 -0.000025 -0.000040 -0.001393 -0.000019 -0.000657 26 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000005 -0.000000 -0.000000 28 H -0.000000 0.000000 -0.000000 -0.000001 -0.000000 0.000007 29 H 0.000016 0.000008 0.000033 0.000058 -0.000007 0.000030 30 H -0.000288 -0.001585 -0.000797 -0.001599 0.000093 -0.000787 31 H 0.588519 0.003167 0.005706 -0.065972 -0.004748 -0.059628 32 H 0.003167 0.551379 -0.039173 -0.012470 0.000150 0.010738 33 H 0.005706 -0.039173 0.601275 0.012387 -0.000587 -0.019891 34 O -0.065972 -0.012470 0.012387 8.809005 0.207278 0.048792 35 H -0.004748 0.000150 -0.000587 0.207278 0.537436 0.000270 36 O -0.059628 0.010738 -0.019891 0.048792 0.000270 8.832132 37 H -0.003705 -0.000047 0.000149 -0.001031 0.000012 0.198590 37 1 C -0.025628 2 C -0.002990 3 C 0.011927 4 C 0.001932 5 C 0.001197 6 C 0.001131 7 C 0.004938 8 H -0.000070 9 H -0.000001 10 N -0.000042 11 O -0.000000 12 O -0.000007 13 H 0.000003 14 H -0.000957 15 C 0.048755 16 C 0.041643 17 C 0.001032 18 C 0.000132 19 C -0.000826 20 C -0.008190 21 C -0.033738 22 H -0.000099 23 H 0.000001 24 O 0.000001 25 C 0.000018 26 H -0.000000 27 H 0.000000 28 H -0.000000 29 H 0.000000 30 H -0.000040 31 H -0.003705 32 H -0.000047 33 H 0.000149 34 O -0.001031 35 H 0.000012 36 O 0.198590 37 H 0.546029 Mulliken charges: 1 1 C 0.073512 2 C 0.242026 3 C -0.299652 4 C -0.454441 5 C 0.720539 6 C -0.476631 7 C -0.460712 8 H 0.169137 9 H 0.142897 10 N -0.008225 11 O -0.207709 12 O -0.213219 13 H 0.142600 14 H 0.115552 15 C 0.520071 16 C 1.333386 17 C -1.207511 18 C -0.455442 19 C 0.231499 20 C -0.231096 21 C -0.055310 22 H 0.104506 23 H 0.102855 24 O -0.492651 25 C -0.169847 26 H 0.146494 27 H 0.146218 28 H 0.145847 29 H 0.110097 30 H 0.108123 31 H 0.110569 32 H 0.148226 33 H 0.121516 34 O -0.815237 35 H 0.231268 36 O -0.839139 37 H 0.219881 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.343253 2 C 0.242026 3 C -0.184100 4 C -0.311841 5 C 0.720539 6 C -0.333734 7 C -0.291574 10 N -0.008225 11 O -0.207709 12 O -0.213219 15 C 0.630640 16 C 1.333386 17 C -1.099388 18 C -0.345344 19 C 0.231499 20 C -0.128241 21 C 0.049196 24 O -0.492651 25 C 0.268713 34 O -0.583969 36 O -0.619258 APT charges: 1 1 C -0.042193 2 C 0.375064 3 C -0.248745 4 C 0.109129 5 C -0.401838 6 C 0.118638 7 C -0.285787 8 H 0.167594 9 H 0.109957 10 N 1.990713 11 O -1.006636 12 O -1.000069 13 H 0.113491 14 H 0.054410 15 C 1.839291 16 C -0.181582 17 C 0.063652 18 C -0.250787 19 C 0.851280 20 C -0.213993 21 C 0.056582 22 H 0.043601 23 H 0.054023 24 O -1.244712 25 C 0.643130 26 H -0.007311 27 H -0.038926 28 H -0.038824 29 H 0.068383 30 H 0.054674 31 H -0.083766 32 H -0.018037 33 H -0.015560 34 O -1.532562 35 H 0.193988 36 O -1.450955 37 H 0.154682 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075790 2 C 0.375064 3 C -0.194334 4 C 0.222620 5 C -0.401838 6 C 0.228595 7 C -0.118193 10 N 1.990713 11 O -1.006636 12 O -1.000069 15 C 1.755525 16 C -0.181582 17 C 0.118325 18 C -0.182404 19 C 0.851280 20 C -0.159970 21 C 0.100183 24 O -1.244712 25 C 0.558069 34 O -1.338575 36 O -1.296273 Electronic spatial extent (au): = 10670.3415 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3133 Y= -3.1665 Z= -3.7654 Tot= 7.2413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.9728 YY= -135.9752 ZZ= -141.7645 XY= 2.4653 XZ= 7.9750 YZ= 18.6660 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4020 YY= 16.5956 ZZ= 10.8064 XY= 2.4653 XZ= 7.9750 YZ= 18.6660 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -575.1341 YYY= -18.4607 ZZZ= -12.3404 XYY= 1.2480 XXY= -64.4648 XXZ= -83.0625 XZZ= 14.3521 YZZ= 3.9551 YYZ= 6.6832 XYZ= -25.6834 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15130.8494 YYYY= -915.7609 ZZZZ= -646.8734 XXXY= 324.0524 XXXZ= 203.6028 YYYX= -21.2809 YYYZ= 55.2812 ZZZX= 46.2409 ZZZY= 58.1384 XXYY= -2278.1757 XXZZ= -2168.8523 YYZZ= -281.2823 XXYZ= 78.8376 YYXZ= -0.5892 ZZXY= -5.9045 N-N= 1.563514507150D+03 E-N=-5.512087646977D+03 KE= 1.008344298882D+03 Exact polarizability: 444.140 10.988 320.358 21.671 -12.258 251.909 Approx polarizability: 458.476 9.163 388.398 21.452 -8.544 286.771 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -534.9858 -4.5874 -0.0006 -0.0003 0.0003 5.5027 Low frequencies --- 13.2442 24.9733 34.6201 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 262.1847521 339.6158103 331.8954955 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 -- -534.9857 24.8580 34.1418 Red. masses -- 8.2064 6.5359 7.8514 Frc consts -- 1.3838 0.0024 0.0054 IR Inten -- 1649.3427 1.8980 0.9511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 -0.03 -0.00 0.10 -0.17 0.00 -0.04 0.03 2 6 -0.00 0.01 0.00 -0.00 0.06 -0.13 0.00 -0.03 0.02 3 6 -0.01 0.00 -0.00 -0.05 0.03 -0.09 0.03 -0.03 -0.09 4 6 -0.01 0.00 -0.00 -0.06 -0.01 -0.01 0.03 -0.02 -0.11 5 6 0.00 -0.00 0.00 -0.02 -0.02 0.03 0.00 -0.01 0.01 6 6 0.01 0.00 0.00 0.02 -0.00 -0.02 -0.03 -0.01 0.12 7 6 0.01 0.00 0.00 0.03 0.04 -0.10 -0.02 -0.02 0.11 8 1 0.04 0.02 0.01 0.07 0.06 -0.13 -0.04 -0.02 0.17 9 1 0.01 -0.00 0.00 0.05 -0.01 0.01 -0.05 -0.00 0.21 10 7 -0.00 -0.00 0.00 -0.03 -0.07 0.14 -0.00 0.00 0.01 11 8 0.00 -0.00 -0.00 -0.08 -0.09 0.20 0.07 -0.02 -0.39 12 8 0.00 -0.00 0.00 -0.00 -0.08 0.18 -0.07 0.03 0.41 13 1 -0.01 -0.00 -0.00 -0.09 -0.02 0.03 0.05 -0.02 -0.20 14 1 -0.01 0.01 0.00 -0.07 0.05 -0.12 0.05 -0.04 -0.16 15 6 -0.03 0.50 -0.45 0.01 0.08 -0.14 -0.00 0.01 -0.02 16 6 -0.00 0.04 -0.04 0.01 0.06 -0.08 -0.00 0.02 -0.02 17 6 -0.00 0.01 -0.01 -0.01 0.05 -0.06 -0.00 -0.06 0.05 18 6 0.00 -0.01 0.01 -0.00 0.00 0.02 -0.00 -0.06 0.06 19 6 0.00 -0.00 0.00 0.02 -0.04 0.07 -0.00 0.03 -0.02 20 6 0.00 -0.01 0.01 0.04 -0.02 0.04 -0.00 0.12 -0.10 21 6 0.00 0.00 -0.01 0.04 0.03 -0.04 -0.00 0.11 -0.10 22 1 0.00 0.02 -0.02 0.05 0.04 -0.06 -0.00 0.18 -0.16 23 1 0.00 -0.02 0.02 0.06 -0.05 0.08 -0.00 0.19 -0.16 24 8 0.00 -0.00 0.00 0.03 -0.10 0.16 -0.00 0.04 -0.02 25 6 0.00 0.00 -0.00 0.01 -0.15 0.22 0.00 -0.09 0.10 26 1 0.00 0.00 -0.00 0.02 -0.21 0.30 0.00 -0.07 0.09 27 1 0.00 -0.00 -0.00 -0.09 -0.15 0.20 -0.01 -0.22 0.06 28 1 -0.00 0.00 0.00 0.08 -0.13 0.21 0.02 -0.06 0.23 29 1 -0.00 -0.02 0.02 -0.02 -0.01 0.04 -0.00 -0.13 0.12 30 1 -0.00 0.03 -0.03 -0.02 0.07 -0.10 -0.00 -0.14 0.12 31 1 0.00 -0.21 0.19 0.03 0.08 -0.15 -0.00 0.04 -0.05 32 1 0.12 -0.26 -0.16 0.02 0.16 -0.15 0.00 -0.09 0.01 33 1 -0.09 0.09 0.24 -0.03 0.11 -0.22 0.00 -0.04 0.08 34 8 -0.01 -0.22 0.14 -0.04 0.09 -0.12 0.02 -0.05 -0.10 35 1 0.05 -0.16 0.18 0.01 0.12 -0.06 0.00 -0.04 -0.15 36 8 0.03 -0.16 0.21 0.08 0.07 -0.16 -0.01 0.09 0.05 37 1 0.03 -0.23 0.13 0.08 0.08 -0.18 -0.01 0.08 0.04 4 5 6 A A A Frequencies -- 36.8094 54.4348 66.4952 Red. masses -- 6.2894 4.4078 4.8081 Frc consts -- 0.0050 0.0077 0.0125 IR Inten -- 2.2808 0.5246 2.9476 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.14 -0.08 -0.01 0.00 0.01 -0.01 -0.01 0.02 2 6 0.01 -0.09 -0.09 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 3 6 0.06 -0.05 -0.07 -0.03 0.00 0.12 0.02 -0.02 -0.21 4 6 0.04 0.01 -0.02 -0.03 0.00 0.11 0.02 -0.02 -0.21 5 6 -0.02 0.04 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.02 6 6 -0.06 0.00 -0.04 0.02 -0.01 -0.12 -0.04 -0.00 0.16 7 6 -0.05 -0.06 -0.09 0.02 -0.01 -0.12 -0.04 -0.00 0.16 8 1 -0.09 -0.09 -0.11 0.03 -0.01 -0.21 -0.06 0.01 0.28 9 1 -0.11 0.02 -0.02 0.03 -0.02 -0.21 -0.06 0.01 0.30 10 7 -0.04 0.11 0.09 -0.01 -0.01 0.00 -0.01 -0.01 0.01 11 8 0.01 0.15 0.12 0.01 -0.02 -0.14 -0.04 -0.01 0.14 12 8 -0.10 0.14 0.12 -0.02 -0.00 0.14 0.00 -0.02 -0.08 13 1 0.08 0.04 0.01 -0.04 0.01 0.21 0.05 -0.03 -0.36 14 1 0.10 -0.08 -0.08 -0.05 0.01 0.22 0.05 -0.03 -0.37 15 6 0.03 -0.14 -0.07 0.00 0.04 -0.02 0.00 0.04 -0.01 16 6 0.02 -0.10 -0.02 0.00 -0.01 0.02 0.00 -0.01 0.03 17 6 -0.04 -0.07 0.01 0.00 0.06 -0.05 0.01 -0.03 0.04 18 6 -0.05 0.01 0.04 0.01 0.04 -0.04 0.01 -0.04 0.04 19 6 0.02 0.06 0.05 0.01 -0.05 0.04 0.01 -0.04 0.03 20 6 0.09 0.02 0.04 0.00 -0.14 0.12 -0.00 -0.04 0.04 21 6 0.09 -0.06 0.00 0.00 -0.11 0.11 -0.00 -0.02 0.03 22 1 0.14 -0.09 -0.01 0.00 -0.17 0.16 -0.01 -0.01 0.03 23 1 0.14 0.06 0.05 0.00 -0.22 0.19 -0.01 -0.05 0.04 24 8 0.02 0.16 0.07 0.01 -0.08 0.05 0.01 -0.04 0.01 25 6 -0.06 0.25 0.05 0.00 0.13 -0.14 0.01 0.09 -0.11 26 1 -0.04 0.34 0.06 0.00 0.12 -0.15 0.00 0.12 -0.16 27 1 -0.03 0.26 0.06 0.05 0.34 -0.08 0.09 0.19 -0.08 28 1 -0.15 0.22 0.02 -0.05 0.09 -0.35 -0.06 0.06 -0.21 29 1 -0.10 0.04 0.05 0.01 0.11 -0.11 0.02 -0.05 0.04 30 1 -0.09 -0.10 -0.01 0.00 0.15 -0.12 0.02 -0.02 0.03 31 1 0.05 -0.15 -0.07 0.00 0.08 -0.06 -0.00 0.10 -0.07 32 1 -0.01 -0.15 -0.08 -0.01 -0.03 -0.00 -0.02 -0.06 0.01 33 1 0.03 -0.14 -0.07 -0.01 0.01 0.04 -0.01 -0.01 0.08 34 8 0.00 -0.14 -0.07 -0.07 -0.03 -0.11 -0.06 -0.05 -0.13 35 1 -0.01 -0.16 -0.08 -0.04 -0.01 -0.09 -0.07 -0.04 -0.15 36 8 0.04 -0.16 -0.08 0.08 0.15 0.07 0.11 0.20 0.11 37 1 0.05 -0.18 -0.10 0.09 0.13 0.01 0.12 0.17 0.01 7 8 9 A A A Frequencies -- 74.7525 96.8655 110.8384 Red. masses -- 4.3130 5.9072 5.1278 Frc consts -- 0.0142 0.0327 0.0371 IR Inten -- 4.2845 15.5537 4.5183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.04 -0.06 -0.05 0.07 0.02 0.03 -0.03 2 6 -0.01 0.07 -0.06 -0.04 -0.05 -0.09 0.01 0.04 0.02 3 6 -0.04 0.05 -0.01 -0.02 -0.05 -0.12 0.00 0.03 0.04 4 6 -0.04 0.02 0.00 -0.02 -0.03 -0.14 0.00 0.02 0.05 5 6 -0.01 0.01 -0.03 -0.04 -0.02 -0.13 0.01 0.01 0.05 6 6 0.03 0.02 -0.09 -0.04 -0.04 -0.19 0.02 0.02 0.07 7 6 0.03 0.05 -0.10 -0.04 -0.05 -0.17 0.02 0.03 0.06 8 1 0.06 0.07 -0.13 -0.06 -0.06 -0.17 0.03 0.04 0.05 9 1 0.06 0.01 -0.12 -0.05 -0.03 -0.21 0.03 0.02 0.08 10 7 -0.01 -0.03 0.02 -0.07 0.01 0.03 0.03 -0.02 -0.01 11 8 -0.04 -0.05 0.01 -0.07 0.03 0.11 0.01 -0.03 -0.04 12 8 0.02 -0.04 0.07 -0.11 0.03 0.11 0.05 -0.03 -0.04 13 1 -0.07 0.01 0.04 -0.01 -0.02 -0.11 -0.01 0.01 0.04 14 1 -0.07 0.07 0.02 -0.02 -0.05 -0.09 -0.00 0.04 0.03 15 6 0.00 0.02 0.03 0.03 -0.00 0.11 -0.01 -0.02 -0.01 16 6 0.01 -0.05 0.08 0.03 0.03 0.10 -0.01 -0.10 0.04 17 6 0.03 -0.17 0.18 0.07 0.08 0.02 -0.03 -0.02 -0.02 18 6 0.03 -0.17 0.16 0.07 0.10 -0.06 -0.03 0.06 -0.07 19 6 0.01 -0.03 0.02 0.04 0.06 -0.06 -0.02 0.07 -0.07 20 6 -0.01 0.06 -0.05 -0.00 0.01 0.02 0.00 -0.05 0.03 21 6 -0.01 0.05 -0.02 0.00 -0.01 0.10 0.00 -0.14 0.09 22 1 -0.03 0.14 -0.09 -0.03 -0.05 0.16 0.02 -0.22 0.15 23 1 -0.03 0.16 -0.15 -0.03 -0.03 0.03 0.01 -0.08 0.06 24 8 0.00 0.03 -0.07 0.03 0.06 -0.15 -0.03 0.23 -0.18 25 6 0.02 0.08 -0.14 0.11 -0.17 0.01 -0.04 -0.09 0.13 26 1 0.01 0.20 -0.27 0.10 -0.24 -0.00 -0.03 -0.07 0.15 27 1 0.18 0.03 -0.12 0.06 -0.33 -0.04 -0.12 -0.42 0.03 28 1 -0.12 0.06 -0.08 0.24 -0.11 0.18 0.03 -0.03 0.46 29 1 0.05 -0.27 0.24 0.10 0.14 -0.12 -0.05 0.14 -0.14 30 1 0.05 -0.27 0.28 0.09 0.12 0.01 -0.04 0.00 -0.05 31 1 0.01 0.01 0.04 0.07 -0.01 0.09 -0.03 0.02 -0.04 32 1 -0.04 0.15 -0.01 -0.16 -0.11 0.07 0.05 0.08 -0.02 33 1 0.00 0.08 -0.10 -0.06 -0.05 0.16 0.03 0.03 -0.09 34 8 -0.13 0.05 0.09 0.07 0.02 0.12 -0.22 -0.07 -0.05 35 1 -0.05 0.07 0.21 0.03 -0.02 0.09 -0.17 -0.06 0.04 36 8 0.12 -0.05 -0.04 0.05 0.05 0.17 0.20 0.01 -0.01 37 1 0.12 0.08 0.01 0.06 -0.00 0.09 0.21 0.12 -0.05 10 11 12 A A A Frequencies -- 133.4221 164.8032 170.9684 Red. masses -- 7.3621 3.6948 1.2791 Frc consts -- 0.0772 0.0591 0.0220 IR Inten -- 13.7780 148.6375 73.9256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.10 0.01 -0.02 -0.01 -0.00 0.01 -0.01 2 6 -0.09 -0.08 0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.00 3 6 -0.11 -0.08 0.09 0.01 -0.01 0.01 -0.00 -0.00 -0.00 4 6 -0.12 -0.05 0.16 0.01 -0.01 0.01 0.00 -0.00 -0.00 5 6 -0.16 -0.03 0.15 0.00 -0.01 -0.00 0.00 -0.00 0.00 6 6 -0.17 -0.04 0.17 0.00 -0.02 -0.01 0.00 -0.00 0.00 7 6 -0.14 -0.06 0.10 0.00 -0.02 -0.01 0.00 -0.00 -0.00 8 1 -0.16 -0.08 0.08 0.01 -0.01 0.00 -0.01 -0.01 -0.01 9 1 -0.18 -0.03 0.20 0.00 -0.01 -0.02 0.00 -0.00 0.00 10 7 -0.15 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 -0.00 11 8 -0.08 0.05 -0.12 0.01 0.01 0.00 0.01 0.01 0.00 12 8 -0.19 0.04 -0.14 -0.01 0.01 -0.00 -0.01 0.01 -0.00 13 1 -0.10 -0.03 0.18 0.00 -0.01 0.03 0.00 -0.00 -0.00 14 1 -0.10 -0.08 0.07 0.01 -0.02 0.02 0.00 -0.00 -0.00 15 6 0.05 0.03 -0.05 -0.01 -0.02 -0.04 -0.01 -0.00 0.00 16 6 0.07 0.04 0.00 -0.02 -0.06 -0.08 -0.01 -0.01 -0.01 17 6 0.09 0.02 0.01 -0.04 -0.06 -0.07 -0.02 -0.01 -0.01 18 6 0.11 0.01 0.01 -0.05 -0.05 -0.05 -0.02 -0.02 -0.01 19 6 0.11 0.01 0.01 -0.03 -0.04 -0.04 -0.03 -0.01 -0.01 20 6 0.09 0.04 -0.00 -0.00 -0.02 -0.07 -0.02 -0.02 -0.01 21 6 0.09 0.05 -0.00 -0.01 -0.04 -0.09 -0.02 -0.02 -0.01 22 1 0.09 0.06 -0.01 0.00 -0.03 -0.11 -0.02 -0.02 -0.00 23 1 0.07 0.04 -0.01 0.01 -0.01 -0.08 -0.02 -0.02 -0.00 24 8 0.11 -0.02 -0.01 -0.02 -0.01 0.03 -0.03 0.01 -0.01 25 6 0.16 -0.03 -0.05 -0.14 0.06 0.07 -0.06 0.01 0.02 26 1 0.15 -0.06 -0.09 -0.11 0.12 0.16 -0.05 0.04 0.02 27 1 0.20 -0.01 -0.04 -0.21 0.08 0.06 -0.06 -0.01 0.01 28 1 0.19 -0.02 -0.06 -0.19 0.04 0.02 -0.08 0.01 0.03 29 1 0.11 -0.01 0.02 -0.07 -0.05 -0.04 -0.02 -0.02 -0.00 30 1 0.10 0.02 0.02 -0.06 -0.07 -0.08 -0.02 -0.02 -0.01 31 1 0.12 -0.01 -0.06 -0.06 -0.02 -0.02 -0.01 -0.01 0.00 32 1 0.00 0.07 -0.09 0.01 -0.02 -0.02 0.00 0.01 -0.01 33 1 -0.13 0.01 -0.15 0.00 -0.02 -0.01 -0.00 0.01 -0.02 34 8 0.07 0.09 0.00 0.12 0.18 0.17 0.08 -0.02 -0.00 35 1 0.08 0.08 0.03 -0.48 -0.31 -0.38 0.65 0.43 0.55 36 8 0.22 -0.04 -0.08 0.16 0.06 0.12 0.06 0.03 0.00 37 1 0.23 0.09 -0.08 0.17 0.29 0.13 0.05 0.19 0.07 13 14 15 A A A Frequencies -- 180.4622 188.0006 197.5055 Red. masses -- 2.2693 2.1947 2.3118 Frc consts -- 0.0435 0.0457 0.0531 IR Inten -- 57.0332 115.3688 12.6824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.02 -0.00 -0.02 0.03 -0.00 -0.03 0.03 2 6 0.01 -0.05 0.02 -0.02 0.06 0.00 -0.01 0.04 0.00 3 6 0.02 -0.05 0.00 -0.02 0.06 -0.00 -0.00 0.04 0.00 4 6 0.03 -0.05 -0.02 -0.03 0.07 -0.01 -0.01 0.05 0.00 5 6 0.03 -0.04 -0.02 -0.03 0.06 -0.01 -0.02 0.05 0.00 6 6 0.02 -0.05 -0.02 -0.02 0.07 -0.00 -0.01 0.05 -0.00 7 6 0.02 -0.05 0.01 -0.02 0.07 0.00 -0.02 0.04 -0.00 8 1 0.02 -0.05 0.01 -0.03 0.06 0.01 -0.03 0.03 -0.01 9 1 0.01 -0.05 -0.02 -0.02 0.07 0.00 -0.02 0.06 -0.01 10 7 0.03 0.01 0.00 -0.03 -0.01 -0.00 -0.01 -0.01 -0.00 11 8 0.07 0.04 0.02 -0.10 -0.06 -0.01 -0.07 -0.05 -0.01 12 8 -0.02 0.03 0.01 0.05 -0.05 0.01 0.05 -0.04 0.01 13 1 0.03 -0.05 -0.04 -0.02 0.07 -0.02 -0.01 0.06 0.01 14 1 0.03 -0.05 0.02 -0.02 0.07 0.01 0.00 0.04 0.00 15 6 -0.00 0.01 0.02 -0.00 -0.02 0.01 -0.00 -0.07 0.06 16 6 -0.01 0.03 0.02 0.00 -0.01 0.01 0.00 -0.03 0.02 17 6 -0.01 0.06 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.02 18 6 -0.01 0.07 -0.02 0.00 0.00 0.00 -0.01 0.06 -0.06 19 6 -0.02 0.04 -0.01 0.01 -0.00 0.01 -0.00 0.04 -0.04 20 6 -0.03 0.07 -0.03 0.00 -0.02 0.02 -0.00 0.08 -0.08 21 6 -0.03 0.06 -0.01 0.00 -0.02 0.02 -0.00 0.04 -0.05 22 1 -0.04 0.08 -0.02 0.00 -0.03 0.03 -0.00 0.06 -0.06 23 1 -0.04 0.08 -0.04 0.00 -0.02 0.03 -0.01 0.12 -0.11 24 8 -0.02 -0.07 0.05 0.01 0.01 -0.01 0.01 -0.07 0.06 25 6 0.01 -0.02 -0.03 0.01 -0.00 -0.00 -0.01 0.00 0.00 26 1 0.01 -0.18 0.08 0.01 0.02 -0.02 0.01 -0.27 0.26 27 1 -0.10 0.17 0.00 0.03 -0.03 -0.01 -0.28 0.31 0.04 28 1 0.14 -0.01 -0.21 -0.00 -0.00 0.03 0.23 0.02 -0.32 29 1 -0.00 0.07 -0.04 0.00 0.01 -0.00 -0.01 0.08 -0.08 30 1 -0.01 0.07 -0.00 0.01 0.01 0.00 -0.00 -0.01 -0.01 31 1 0.00 0.01 0.02 -0.01 -0.01 0.02 -0.00 -0.05 0.04 32 1 0.03 0.01 0.02 -0.04 -0.08 0.02 -0.05 -0.03 0.04 33 1 -0.03 0.01 0.01 0.05 -0.03 0.11 0.05 -0.04 0.03 34 8 -0.13 -0.03 0.03 0.13 -0.07 -0.06 -0.02 -0.08 -0.01 35 1 -0.09 -0.03 0.11 -0.03 -0.13 -0.32 0.10 0.02 0.10 36 8 0.08 -0.06 -0.08 0.02 -0.09 -0.03 0.11 -0.04 0.08 37 1 0.03 0.70 0.46 -0.03 0.66 0.54 0.15 -0.44 -0.33 16 17 18 A A A Frequencies -- 208.1555 246.1430 255.6091 Red. masses -- 3.4760 1.4550 5.0667 Frc consts -- 0.0887 0.0519 0.1950 IR Inten -- 60.8267 1.8784 8.3536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 -0.02 0.04 -0.01 -0.10 -0.11 2 6 0.00 -0.01 0.02 -0.00 -0.01 0.03 0.02 -0.05 -0.17 3 6 0.01 -0.01 0.01 0.00 -0.00 0.02 0.06 -0.01 -0.10 4 6 0.02 -0.02 -0.01 0.01 0.01 -0.02 0.03 0.06 0.10 5 6 0.03 -0.03 -0.01 -0.00 0.01 -0.03 -0.00 0.07 0.17 6 6 0.03 -0.03 -0.01 -0.01 0.01 -0.02 -0.03 0.04 0.08 7 6 0.02 -0.02 0.01 -0.01 -0.00 0.02 -0.01 -0.03 -0.11 8 1 0.04 -0.01 0.01 -0.03 -0.01 0.02 -0.02 -0.04 -0.14 9 1 0.03 -0.03 -0.03 -0.01 0.02 -0.03 -0.09 0.06 0.12 10 7 0.04 0.00 0.00 -0.01 0.00 -0.01 0.04 0.01 0.05 11 8 0.06 0.03 0.02 -0.03 -0.01 0.01 -0.01 -0.03 -0.06 12 8 0.00 0.02 0.01 0.01 -0.01 0.01 0.13 -0.02 -0.04 13 1 0.01 -0.03 -0.01 0.02 0.02 -0.02 0.04 0.08 0.15 14 1 0.01 -0.01 0.01 0.01 -0.00 0.03 0.12 -0.03 -0.14 15 6 -0.03 0.04 0.00 -0.00 -0.02 0.03 0.01 -0.09 -0.05 16 6 -0.05 0.07 0.06 0.00 0.02 -0.02 -0.03 -0.02 -0.01 17 6 -0.07 0.06 0.07 0.01 0.05 -0.06 -0.09 0.03 -0.00 18 6 -0.06 0.03 0.07 0.01 0.03 -0.04 -0.09 0.07 0.04 19 6 -0.10 0.02 0.05 0.01 -0.01 -0.01 -0.06 0.06 0.06 20 6 -0.11 0.02 0.06 0.00 0.02 -0.03 -0.02 0.07 0.03 21 6 -0.09 0.05 0.06 0.00 0.03 -0.03 -0.00 0.01 -0.01 22 1 -0.12 0.06 0.07 0.00 0.03 -0.03 0.02 -0.00 -0.02 23 1 -0.11 0.01 0.06 0.00 0.02 -0.04 0.03 0.10 0.05 24 8 -0.11 -0.01 -0.04 0.02 -0.06 0.05 -0.07 -0.03 0.04 25 6 -0.02 -0.07 -0.07 -0.01 0.01 0.01 0.11 -0.07 -0.08 26 1 -0.05 -0.03 -0.21 -0.03 0.45 -0.36 0.05 -0.04 -0.35 27 1 0.10 -0.14 -0.07 0.42 -0.31 0.01 0.37 -0.15 -0.06 28 1 -0.05 -0.06 0.03 -0.43 -0.05 0.35 0.06 -0.07 0.05 29 1 -0.03 0.02 0.06 0.01 0.02 -0.03 -0.10 0.08 0.05 30 1 -0.06 0.06 0.07 0.01 0.07 -0.07 -0.14 0.01 -0.03 31 1 -0.01 0.03 0.00 -0.01 -0.01 0.03 0.05 -0.11 -0.07 32 1 0.02 0.01 0.01 0.00 -0.02 0.03 -0.10 -0.14 -0.11 33 1 -0.03 0.02 0.01 0.00 -0.02 0.04 0.04 -0.11 -0.06 34 8 0.17 -0.01 -0.08 -0.05 -0.01 -0.00 0.02 -0.11 0.19 35 1 -0.08 -0.11 -0.46 0.01 0.02 0.09 -0.07 -0.22 0.17 36 8 0.17 -0.07 -0.09 0.05 -0.04 0.02 -0.02 0.17 -0.03 37 1 0.21 -0.38 -0.49 0.05 -0.06 -0.04 -0.02 0.20 -0.04 19 20 21 A A A Frequencies -- 266.8312 280.5153 298.6051 Red. masses -- 5.9512 4.6769 4.8220 Frc consts -- 0.2496 0.2168 0.2533 IR Inten -- 3.7547 3.9903 3.5993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.02 0.06 -0.03 -0.03 -0.10 0.02 2 6 0.00 -0.01 -0.06 0.01 0.06 -0.18 0.00 -0.17 -0.03 3 6 0.01 0.00 -0.04 -0.03 0.03 -0.15 0.11 -0.10 -0.02 4 6 0.01 0.00 0.02 -0.05 -0.04 0.08 0.09 0.08 0.03 5 6 0.02 -0.00 0.06 -0.02 -0.06 0.20 0.00 0.12 0.05 6 6 0.01 -0.01 0.03 0.04 -0.04 0.10 -0.10 0.05 0.00 7 6 0.01 -0.01 -0.04 0.07 0.03 -0.14 -0.09 -0.13 -0.04 8 1 0.03 -0.01 -0.07 0.14 0.07 -0.20 -0.17 -0.19 -0.07 9 1 -0.00 -0.00 0.05 0.08 -0.06 0.16 -0.22 0.11 -0.01 10 7 0.04 0.00 0.02 0.01 -0.01 0.06 0.03 0.04 0.02 11 8 0.06 0.01 -0.01 0.11 0.03 -0.05 -0.10 -0.05 -0.03 12 8 0.05 0.00 -0.01 -0.06 0.02 -0.07 0.19 -0.03 0.02 13 1 -0.00 -0.01 0.03 -0.11 -0.08 0.11 0.18 0.15 0.04 14 1 0.03 -0.01 -0.07 -0.07 0.05 -0.24 0.24 -0.16 -0.01 15 6 -0.06 -0.08 -0.06 0.04 0.00 0.10 0.04 0.08 -0.03 16 6 -0.04 -0.04 -0.04 0.03 0.04 0.11 0.03 0.12 0.04 17 6 -0.10 -0.02 -0.02 0.08 0.06 0.05 0.07 0.07 0.06 18 6 -0.09 0.04 0.04 0.08 0.01 -0.06 0.08 -0.04 0.02 19 6 -0.04 0.06 0.07 0.01 -0.03 -0.07 0.00 -0.06 -0.02 20 6 0.01 0.05 0.05 -0.04 -0.00 -0.06 -0.04 -0.06 0.02 21 6 0.01 -0.01 -0.01 -0.04 0.04 0.05 -0.04 0.07 0.05 22 1 0.07 -0.04 -0.04 -0.12 0.06 0.09 -0.11 0.09 0.08 23 1 0.06 0.07 0.08 -0.11 -0.02 -0.10 -0.10 -0.10 0.01 24 8 -0.03 0.01 0.02 0.01 -0.07 -0.01 -0.00 0.00 -0.08 25 6 0.15 -0.06 -0.07 -0.17 0.03 0.05 -0.15 0.02 0.02 26 1 0.10 -0.16 -0.21 -0.13 0.25 0.09 -0.11 0.03 0.21 27 1 0.26 -0.04 -0.05 -0.16 -0.05 0.03 -0.32 0.04 -0.00 28 1 0.23 -0.03 -0.04 -0.37 -0.01 0.09 -0.14 0.01 -0.04 29 1 -0.13 0.06 0.06 0.13 -0.00 -0.09 0.13 -0.08 0.00 30 1 -0.15 -0.05 -0.04 0.14 0.08 0.07 0.12 0.10 0.08 31 1 -0.06 -0.07 -0.06 0.08 0.00 0.08 0.12 0.05 -0.05 32 1 -0.04 0.02 -0.05 -0.17 0.09 0.02 -0.02 -0.20 -0.02 33 1 -0.01 -0.02 -0.11 0.03 0.05 -0.02 -0.13 -0.07 0.14 34 8 -0.05 0.27 -0.20 0.01 -0.07 -0.06 -0.07 0.15 -0.05 35 1 0.13 0.34 0.07 -0.04 -0.05 -0.18 -0.01 0.11 0.12 36 8 -0.01 -0.21 0.29 -0.03 -0.07 0.09 0.00 -0.05 -0.04 37 1 -0.02 0.01 0.42 -0.04 -0.02 0.18 -0.00 -0.06 0.00 22 23 24 A A A Frequencies -- 375.8767 390.1483 408.6813 Red. masses -- 2.9698 7.7070 4.4143 Frc consts -- 0.2472 0.6912 0.4344 IR Inten -- 10.1726 18.2328 0.5132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 0.20 -0.26 -0.02 -0.07 -0.01 0.03 -0.14 2 6 -0.02 0.05 -0.00 -0.25 -0.01 -0.05 -0.03 0.00 -0.04 3 6 -0.02 0.05 -0.07 -0.18 0.06 0.03 -0.04 0.01 0.04 4 6 -0.03 -0.01 0.00 -0.13 0.05 -0.02 -0.03 0.01 0.01 5 6 -0.01 -0.02 0.10 0.04 -0.00 -0.08 0.01 -0.00 -0.08 6 6 0.01 -0.01 0.01 -0.10 -0.06 -0.01 -0.01 -0.00 -0.00 7 6 0.01 0.04 -0.07 -0.16 -0.05 0.04 -0.03 0.00 0.06 8 1 0.05 0.06 -0.10 -0.10 0.01 0.12 -0.03 0.01 0.12 9 1 0.05 -0.03 -0.01 -0.20 -0.01 0.02 -0.03 0.00 0.03 10 7 0.01 -0.02 0.04 0.21 0.01 0.00 0.03 -0.00 -0.03 11 8 0.06 0.00 -0.01 0.26 0.06 0.06 0.03 0.01 0.02 12 8 -0.02 -0.01 -0.03 0.25 -0.00 0.06 0.03 0.00 0.02 13 1 -0.06 -0.04 -0.03 -0.23 -0.02 0.01 -0.05 0.00 0.07 14 1 -0.04 0.06 -0.12 -0.13 0.03 0.11 -0.04 0.01 0.08 15 6 -0.05 0.03 0.05 -0.14 0.01 -0.01 0.02 -0.14 0.06 16 6 -0.04 0.06 -0.11 -0.08 -0.04 0.07 0.01 0.15 -0.10 17 6 -0.02 0.01 -0.09 0.02 -0.05 0.01 0.01 0.13 -0.07 18 6 -0.01 -0.07 0.02 0.04 -0.04 -0.09 0.02 -0.05 0.07 19 6 0.02 -0.07 0.05 0.09 0.00 -0.09 0.01 -0.14 0.13 20 6 0.01 -0.07 0.05 -0.01 0.02 -0.06 0.01 -0.11 0.12 21 6 -0.01 0.05 -0.09 -0.04 -0.02 0.07 -0.00 0.19 -0.13 22 1 0.02 0.07 -0.13 -0.02 -0.05 0.09 -0.02 0.31 -0.23 23 1 0.01 -0.11 0.08 -0.11 -0.00 -0.12 0.01 -0.15 0.15 24 8 0.03 0.07 -0.02 0.13 -0.01 0.04 -0.01 0.07 -0.10 25 6 0.07 0.03 0.01 0.09 0.06 0.06 -0.04 0.00 -0.02 26 1 0.06 -0.06 0.04 0.10 0.11 0.06 -0.02 -0.06 0.09 27 1 0.02 0.04 0.01 0.11 0.05 0.06 -0.15 -0.01 -0.04 28 1 0.15 0.05 0.00 0.04 0.04 0.06 0.04 0.02 -0.02 29 1 -0.04 -0.07 0.03 0.03 -0.03 -0.09 0.03 -0.03 0.04 30 1 -0.02 0.03 -0.10 0.10 -0.03 0.05 0.01 0.17 -0.11 31 1 -0.11 0.06 0.05 -0.08 -0.01 -0.03 0.08 -0.16 0.03 32 1 -0.20 -0.46 0.11 -0.29 -0.01 -0.06 0.01 0.36 -0.03 33 1 0.06 -0.10 0.58 -0.27 -0.01 -0.05 -0.01 0.00 -0.47 34 8 -0.04 0.02 0.02 0.04 -0.02 0.01 -0.03 -0.12 0.05 35 1 0.01 0.02 0.13 0.04 0.05 -0.11 -0.03 -0.10 0.00 36 8 0.05 -0.03 -0.06 -0.00 0.02 -0.03 0.03 -0.03 0.12 37 1 0.07 -0.00 -0.17 0.01 0.07 -0.10 0.04 0.03 0.06 25 26 27 A A A Frequencies -- 421.3201 426.5266 429.8103 Red. masses -- 2.9277 2.9474 3.0002 Frc consts -- 0.3062 0.3159 0.3266 IR Inten -- 4.7779 25.9204 0.0138 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.02 -0.01 0.18 0.04 0.00 -0.02 -0.00 2 6 0.00 0.03 -0.04 0.00 -0.07 0.07 -0.00 0.00 -0.00 3 6 -0.05 0.04 0.22 0.02 -0.08 0.03 -0.00 0.01 -0.00 4 6 0.02 -0.01 -0.17 0.04 -0.01 -0.10 -0.00 0.00 0.01 5 6 0.01 -0.01 -0.05 -0.02 0.03 0.10 0.00 -0.00 -0.01 6 6 -0.02 0.01 0.20 -0.03 -0.00 0.05 0.00 -0.00 -0.00 7 6 0.03 0.02 -0.17 0.02 -0.08 -0.14 -0.00 0.01 0.01 8 1 0.06 0.03 -0.27 0.01 -0.12 -0.32 -0.00 0.01 0.02 9 1 -0.06 0.02 0.51 -0.07 0.02 0.05 0.00 -0.00 -0.00 10 7 0.01 -0.01 -0.02 -0.01 0.04 0.04 0.00 -0.00 -0.00 11 8 0.02 -0.00 0.02 -0.06 0.00 -0.03 0.00 -0.00 0.00 12 8 -0.02 -0.01 0.00 0.05 0.01 -0.02 -0.00 -0.00 0.00 13 1 0.03 -0.03 -0.38 0.12 0.01 -0.29 -0.01 -0.00 0.02 14 1 -0.10 0.07 0.47 0.07 -0.10 0.01 -0.00 0.01 0.00 15 6 0.02 -0.03 -0.04 -0.05 0.07 0.10 0.00 0.01 -0.02 16 6 0.02 0.01 0.01 -0.05 -0.02 -0.03 0.01 -0.02 0.02 17 6 0.01 0.02 0.02 -0.02 -0.04 -0.04 0.01 -0.17 0.16 18 6 0.01 0.01 0.02 -0.03 -0.03 -0.05 -0.01 0.18 -0.15 19 6 -0.01 0.01 0.01 0.01 -0.03 -0.01 -0.00 0.03 -0.02 20 6 0.01 0.01 0.01 -0.02 -0.04 -0.01 0.01 -0.14 0.13 21 6 0.02 0.01 0.01 -0.04 -0.00 -0.05 -0.00 0.13 -0.12 22 1 0.01 0.00 0.02 -0.03 0.02 -0.08 -0.01 0.30 -0.26 23 1 0.02 0.02 0.01 -0.04 -0.06 -0.01 0.02 -0.30 0.27 24 8 -0.01 -0.02 -0.02 0.03 0.05 0.04 -0.00 -0.02 0.01 25 6 -0.04 -0.01 -0.01 0.09 0.04 0.03 -0.01 -0.01 0.00 26 1 -0.03 0.00 0.01 0.08 -0.01 -0.02 -0.01 0.05 -0.05 27 1 -0.05 -0.02 -0.02 0.13 0.04 0.04 0.04 -0.04 -0.00 28 1 -0.05 -0.02 -0.02 0.14 0.05 0.04 -0.05 -0.01 0.04 29 1 0.01 0.01 0.02 -0.04 -0.01 -0.06 -0.02 0.33 -0.29 30 1 0.00 0.01 0.01 -0.01 -0.05 -0.02 0.02 -0.39 0.36 31 1 0.07 -0.04 -0.06 -0.15 0.08 0.15 0.01 0.02 -0.03 32 1 -0.05 -0.19 -0.05 0.10 0.49 0.13 -0.01 -0.07 -0.02 33 1 0.07 -0.08 0.10 -0.17 0.20 -0.26 0.02 -0.02 0.05 34 8 -0.01 0.02 0.01 0.02 -0.06 0.01 0.00 0.02 -0.00 35 1 -0.02 -0.05 0.09 0.02 0.09 -0.23 0.00 0.02 0.01 36 8 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.01 0.00 -0.01 37 1 -0.00 -0.03 0.00 0.02 0.02 -0.03 -0.01 -0.00 0.01 28 29 30 A A A Frequencies -- 486.4368 511.6400 534.8873 Red. masses -- 4.2289 3.4398 6.3998 Frc consts -- 0.5896 0.5305 1.0788 IR Inten -- 1.3623 22.0712 6.6350 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.08 0.02 -0.09 -0.09 0.01 0.05 0.03 2 6 0.07 0.00 -0.09 -0.03 0.03 0.22 0.01 -0.08 -0.04 3 6 0.08 0.01 0.02 0.01 0.04 0.01 0.06 -0.01 0.00 4 6 0.07 -0.00 0.06 0.03 0.04 -0.11 0.03 0.21 0.02 5 6 0.04 -0.00 -0.09 -0.03 0.03 0.18 -0.02 0.15 -0.05 6 6 0.06 0.02 0.05 0.01 0.04 -0.10 -0.11 0.20 -0.01 7 6 0.06 0.02 0.03 -0.01 0.04 -0.01 -0.10 -0.01 -0.02 8 1 0.05 0.03 0.14 0.02 0.01 -0.27 -0.25 -0.11 0.02 9 1 0.06 0.01 0.18 0.05 0.02 -0.42 -0.29 0.28 0.04 10 7 -0.03 -0.01 -0.04 -0.01 -0.05 0.07 0.03 -0.21 0.00 11 8 -0.07 -0.03 0.01 0.07 -0.03 -0.01 0.29 -0.09 0.06 12 8 -0.09 0.01 0.00 -0.07 -0.04 -0.04 -0.23 -0.14 -0.02 13 1 0.06 0.02 0.20 0.09 0.03 -0.45 0.16 0.31 0.11 14 1 0.07 0.02 0.13 0.07 0.02 -0.25 0.19 -0.07 0.08 15 6 -0.06 -0.05 -0.05 -0.07 -0.11 -0.12 0.08 0.07 0.07 16 6 -0.10 0.06 0.08 -0.06 0.03 0.04 0.07 0.02 -0.03 17 6 -0.03 0.04 0.04 -0.01 0.03 0.03 0.03 -0.00 0.00 18 6 -0.02 -0.10 -0.11 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 19 6 0.01 -0.09 -0.09 0.05 -0.01 -0.01 -0.07 0.01 -0.03 20 6 -0.13 -0.07 -0.07 -0.02 0.02 0.03 0.00 -0.05 -0.05 21 6 -0.16 0.06 0.07 -0.02 0.06 0.07 0.00 -0.05 -0.05 22 1 -0.27 0.10 0.12 -0.02 0.07 0.07 -0.05 -0.07 0.01 23 1 -0.32 -0.16 -0.15 -0.09 -0.01 -0.01 0.05 -0.07 -0.00 24 8 0.06 0.08 0.09 0.07 -0.03 -0.04 -0.09 0.05 0.07 25 6 0.17 0.09 0.09 -0.01 0.01 0.01 0.03 0.01 0.01 26 1 0.14 -0.00 -0.01 0.02 0.07 0.08 -0.01 -0.10 -0.11 27 1 0.25 0.10 0.11 -0.07 -0.01 -0.01 0.12 0.03 0.03 28 1 0.25 0.11 0.10 -0.07 -0.01 -0.01 0.11 0.03 0.02 29 1 0.08 -0.13 -0.15 0.00 -0.00 -0.02 0.06 -0.06 0.01 30 1 0.11 0.10 0.10 0.05 0.06 0.05 -0.01 -0.05 0.02 31 1 0.01 -0.07 -0.08 0.02 -0.14 -0.16 0.06 0.07 0.09 32 1 -0.01 -0.15 -0.10 0.23 -0.00 -0.11 0.00 0.16 0.07 33 1 0.11 -0.09 -0.02 0.07 -0.11 -0.24 -0.12 0.08 -0.05 34 8 0.00 0.02 0.00 0.01 0.01 0.02 -0.00 -0.01 -0.01 35 1 -0.00 -0.02 0.05 -0.01 -0.07 0.10 -0.00 0.04 -0.07 36 8 0.00 -0.00 0.02 -0.00 0.02 0.01 0.00 -0.01 -0.00 37 1 0.02 0.05 -0.07 0.01 0.06 -0.04 -0.01 -0.06 0.09 31 32 33 A A A Frequencies -- 542.8540 551.8771 643.7110 Red. masses -- 2.2478 4.1656 6.7473 Frc consts -- 0.3903 0.7475 1.6473 IR Inten -- 34.3325 38.3504 8.9511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.06 0.05 0.03 -0.08 -0.03 -0.00 2 6 0.00 0.00 -0.00 0.03 -0.04 -0.09 -0.03 -0.12 0.01 3 6 -0.00 0.00 0.00 0.09 -0.01 -0.02 -0.23 -0.18 -0.01 4 6 -0.00 -0.01 0.00 0.07 0.06 0.06 -0.24 0.20 -0.06 5 6 0.00 -0.01 0.00 0.05 0.04 -0.08 0.04 0.11 0.01 6 6 0.00 -0.01 0.00 0.03 0.04 0.05 0.28 0.18 0.02 7 6 0.00 0.00 -0.00 0.05 -0.04 -0.02 0.31 -0.20 0.08 8 1 0.01 0.01 -0.00 0.01 -0.04 0.09 0.31 -0.21 0.07 9 1 0.01 -0.01 0.00 -0.04 0.08 0.22 0.15 0.25 -0.03 10 7 -0.00 0.01 -0.00 -0.01 -0.04 -0.03 0.00 0.01 0.01 11 8 -0.01 0.00 -0.00 -0.00 -0.04 0.01 -0.04 0.00 -0.01 12 8 0.01 0.01 0.00 -0.10 -0.02 -0.01 -0.03 0.04 -0.01 13 1 -0.01 -0.01 -0.00 0.09 0.11 0.25 -0.17 0.25 -0.08 14 1 -0.01 0.00 -0.00 0.14 -0.04 0.12 -0.09 -0.24 0.01 15 6 -0.01 -0.04 0.02 -0.16 0.01 0.01 -0.01 -0.02 -0.01 16 6 -0.02 0.17 -0.15 -0.14 -0.04 -0.02 0.01 0.02 0.02 17 6 -0.00 -0.02 0.02 -0.05 -0.06 -0.06 -0.06 0.04 0.04 18 6 0.00 -0.03 0.03 -0.01 0.03 0.02 -0.05 -0.03 -0.03 19 6 -0.00 0.17 -0.15 0.13 0.05 0.06 -0.01 -0.02 -0.02 20 6 0.00 -0.02 0.02 0.00 0.13 0.13 0.09 -0.04 -0.04 21 6 0.00 -0.02 0.02 -0.01 0.03 0.05 0.09 0.04 0.03 22 1 0.02 -0.33 0.30 0.16 -0.00 -0.04 0.07 0.04 0.05 23 1 0.02 -0.36 0.33 -0.02 0.13 0.11 0.08 -0.05 -0.05 24 8 0.01 -0.04 0.03 0.18 -0.10 -0.13 -0.02 0.00 0.00 25 6 -0.00 -0.00 0.00 -0.06 -0.02 -0.02 -0.01 -0.02 -0.02 26 1 0.00 0.01 0.01 0.03 0.20 0.22 -0.02 -0.03 -0.03 27 1 0.01 0.02 0.01 -0.25 -0.06 -0.06 0.00 -0.01 -0.01 28 1 -0.03 -0.02 -0.03 -0.25 -0.07 -0.05 0.00 -0.01 -0.01 29 1 0.02 -0.37 0.33 -0.20 0.10 0.09 -0.01 -0.05 -0.05 30 1 0.02 -0.32 0.29 -0.03 -0.04 -0.06 -0.03 0.04 0.05 31 1 -0.00 -0.04 0.03 -0.26 0.03 0.05 0.03 -0.02 -0.03 32 1 -0.01 0.05 0.02 -0.09 0.06 0.04 -0.12 -0.13 -0.02 33 1 0.01 -0.01 -0.06 -0.07 0.05 0.01 -0.07 -0.03 0.11 34 8 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 35 1 -0.02 -0.03 0.01 0.04 0.14 -0.14 -0.01 -0.04 0.04 36 8 0.01 -0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 37 1 0.02 0.03 -0.05 0.04 0.17 -0.21 0.00 -0.01 -0.00 34 35 36 A A A Frequencies -- 650.4820 657.8257 685.5862 Red. masses -- 6.1537 5.2149 1.2216 Frc consts -- 1.5341 1.3296 0.3383 IR Inten -- 7.7775 34.6997 163.5005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.04 0.26 0.03 0.08 -0.02 0.00 -0.01 2 6 -0.02 0.03 -0.00 0.15 -0.01 0.04 -0.02 0.00 -0.01 3 6 0.09 0.07 -0.00 -0.11 -0.19 -0.07 0.01 0.03 0.01 4 6 0.10 -0.03 0.03 -0.15 -0.09 0.04 0.01 0.01 -0.01 5 6 0.03 -0.03 -0.01 -0.18 -0.00 -0.09 0.02 0.00 0.01 6 6 -0.06 -0.07 0.01 -0.09 0.14 0.03 0.00 -0.02 -0.01 7 6 -0.06 0.03 -0.03 -0.04 0.08 -0.08 0.00 -0.01 0.01 8 1 -0.03 0.06 -0.01 -0.24 -0.05 -0.08 0.02 0.00 0.02 9 1 -0.05 -0.07 0.04 -0.02 0.11 0.19 -0.01 -0.01 -0.02 10 7 0.00 -0.01 -0.00 -0.02 -0.00 -0.03 0.00 0.00 0.01 11 8 -0.01 -0.02 0.00 0.10 0.09 0.02 -0.01 -0.01 -0.00 12 8 -0.02 0.00 -0.00 0.12 -0.07 0.03 -0.01 0.01 -0.00 13 1 0.05 -0.05 0.06 -0.05 0.00 0.20 -0.01 -0.00 -0.02 14 1 0.09 0.07 0.01 -0.27 -0.11 -0.07 0.03 0.02 0.02 15 6 -0.03 0.02 0.01 0.03 -0.02 -0.04 0.03 0.01 0.02 16 6 -0.00 0.06 0.07 -0.05 0.01 0.02 -0.01 -0.00 -0.00 17 6 -0.24 0.11 0.14 -0.12 0.02 0.03 -0.04 0.00 -0.01 18 6 -0.22 -0.12 -0.12 -0.10 -0.04 -0.04 -0.04 -0.01 -0.00 19 6 0.01 -0.06 -0.07 0.03 -0.01 -0.01 0.01 0.01 -0.00 20 6 0.29 -0.10 -0.13 -0.02 0.02 0.02 -0.01 0.00 0.01 21 6 0.29 0.13 0.14 -0.01 0.06 0.06 -0.01 0.01 -0.01 22 1 0.23 0.16 0.15 -0.02 0.05 0.07 -0.01 0.00 -0.00 23 1 0.23 -0.12 -0.16 -0.10 -0.02 -0.01 -0.03 -0.03 0.03 24 8 -0.02 -0.01 -0.01 0.09 -0.04 -0.05 0.04 -0.01 -0.02 25 6 -0.04 -0.05 -0.05 0.02 0.01 0.01 0.01 0.00 0.00 26 1 -0.04 -0.05 -0.05 0.05 0.09 0.10 0.02 0.04 0.04 27 1 -0.03 -0.04 -0.05 -0.05 -0.01 -0.01 -0.02 -0.00 -0.00 28 1 -0.03 -0.04 -0.04 -0.05 -0.01 -0.01 -0.02 -0.00 -0.00 29 1 -0.11 -0.15 -0.17 -0.14 -0.02 -0.02 -0.07 -0.03 0.03 30 1 -0.15 0.15 0.17 -0.08 0.03 0.04 -0.05 -0.01 -0.01 31 1 -0.06 0.01 0.03 -0.05 0.01 -0.01 0.04 0.03 -0.01 32 1 -0.06 0.08 0.05 0.36 0.01 0.05 -0.04 0.00 -0.00 33 1 -0.09 0.04 0.01 0.28 0.02 0.01 -0.03 0.01 0.02 34 8 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.00 -0.00 -0.00 35 1 0.05 0.23 -0.21 -0.04 -0.17 0.17 -0.01 -0.04 0.04 36 8 -0.01 -0.00 0.00 0.01 0.01 -0.01 0.04 0.04 -0.04 37 1 0.01 0.10 -0.12 -0.02 -0.12 0.15 -0.10 -0.60 0.76 37 38 39 A A A Frequencies -- 711.5329 716.9771 746.5197 Red. masses -- 1.1897 3.8502 3.5524 Frc consts -- 0.3549 1.1661 1.1664 IR Inten -- 107.9807 17.1917 0.9068 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 -0.02 -0.04 0.02 0.00 -0.01 0.00 2 6 0.02 -0.00 -0.02 -0.07 0.02 0.23 -0.00 -0.00 0.00 3 6 -0.01 -0.02 0.01 0.01 0.04 -0.14 -0.00 0.00 -0.00 4 6 -0.01 -0.02 -0.01 -0.04 0.04 0.16 -0.00 0.00 0.00 5 6 -0.02 -0.00 0.01 0.06 -0.01 -0.11 0.00 -0.00 0.00 6 6 0.01 0.02 -0.01 -0.01 -0.02 0.16 0.00 -0.00 0.00 7 6 0.00 0.02 0.01 0.03 -0.03 -0.15 0.00 -0.00 0.00 8 1 -0.03 0.00 0.02 0.13 -0.01 -0.46 0.01 0.00 -0.00 9 1 0.03 0.01 -0.02 -0.03 -0.01 0.16 0.00 -0.00 -0.00 10 7 -0.01 0.00 0.01 0.04 -0.01 -0.20 0.00 0.00 -0.00 11 8 0.01 0.01 -0.00 -0.03 -0.01 0.06 -0.00 -0.00 0.00 12 8 0.01 -0.01 -0.00 -0.03 0.02 0.06 -0.00 0.00 0.00 13 1 0.01 -0.00 -0.02 -0.08 0.01 0.12 -0.01 -0.00 -0.01 14 1 -0.03 -0.01 0.03 0.10 0.01 -0.54 0.00 0.00 -0.01 15 6 -0.01 -0.02 -0.02 -0.04 -0.04 -0.05 0.01 -0.01 0.01 16 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.21 -0.19 17 6 0.02 0.00 -0.00 0.06 0.00 -0.00 -0.00 -0.09 0.09 18 6 0.02 0.00 0.01 0.05 0.01 0.01 -0.01 0.10 -0.09 19 6 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.20 0.18 20 6 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.01 0.10 -0.09 21 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.11 0.09 22 1 0.00 0.02 -0.03 0.01 0.00 -0.01 0.01 -0.31 0.28 23 1 -0.00 0.00 0.00 0.02 -0.00 0.01 -0.03 0.34 -0.30 24 8 -0.01 0.00 0.01 -0.04 0.02 0.02 0.01 0.02 -0.02 25 6 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 26 1 -0.01 -0.01 -0.01 -0.03 -0.05 -0.05 0.01 0.01 0.01 27 1 0.01 0.00 0.00 0.03 0.00 0.00 -0.01 -0.01 -0.01 28 1 0.01 0.00 -0.00 0.03 0.00 0.00 0.01 0.01 0.01 29 1 0.03 -0.01 0.02 0.09 -0.00 -0.00 -0.03 0.29 -0.26 30 1 0.03 0.01 -0.00 0.08 0.02 -0.00 0.01 -0.35 0.31 31 1 -0.00 -0.03 -0.03 -0.01 -0.04 -0.08 0.02 -0.03 0.03 32 1 0.01 -0.10 -0.04 0.19 0.08 0.02 -0.01 0.02 0.01 33 1 0.04 -0.03 0.05 -0.04 -0.05 -0.14 0.01 -0.01 -0.03 34 8 -0.04 -0.02 0.06 -0.01 -0.00 0.02 -0.01 -0.01 0.01 35 1 0.15 0.71 -0.64 0.03 0.15 -0.12 -0.00 0.02 -0.03 36 8 0.01 0.01 -0.00 0.01 0.01 -0.01 0.01 -0.00 0.01 37 1 -0.01 -0.08 0.10 -0.02 -0.12 0.16 -0.00 -0.05 0.07 40 41 42 A A A Frequencies -- 764.4483 784.3433 815.6821 Red. masses -- 3.3676 4.1586 1.2756 Frc consts -- 1.1595 1.5074 0.5000 IR Inten -- 51.5019 24.3063 7.7181 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.04 0.09 -0.04 0.01 -0.00 -0.01 0.00 2 6 -0.02 0.01 0.10 -0.05 0.00 0.07 0.00 -0.00 -0.00 3 6 0.01 0.01 -0.08 -0.04 0.09 -0.04 -0.00 0.00 -0.00 4 6 -0.00 0.01 -0.03 -0.06 0.09 -0.01 -0.00 -0.00 -0.00 5 6 0.04 -0.01 -0.15 0.09 -0.00 -0.06 -0.00 -0.00 0.00 6 6 0.00 -0.01 -0.01 -0.03 -0.09 0.01 0.00 0.00 -0.00 7 6 0.01 -0.01 -0.06 -0.01 -0.07 -0.03 0.00 0.00 0.00 8 1 -0.01 0.01 0.15 0.05 -0.03 -0.04 0.00 0.00 0.00 9 1 -0.08 0.02 0.46 -0.15 -0.04 0.11 0.00 -0.00 -0.00 10 7 -0.04 0.02 0.30 0.04 0.01 0.10 0.00 -0.00 -0.00 11 8 0.01 -0.01 -0.09 -0.02 -0.07 -0.03 -0.00 0.00 0.00 12 8 0.01 0.00 -0.09 -0.03 0.06 -0.04 0.00 -0.00 0.00 13 1 -0.12 0.03 0.54 -0.20 0.01 0.13 -0.00 -0.00 0.00 14 1 -0.05 0.03 0.27 0.00 0.07 -0.03 -0.00 0.00 0.01 15 6 -0.08 -0.04 -0.06 0.16 0.03 0.01 0.00 -0.00 0.00 16 6 -0.03 0.00 -0.00 0.11 -0.01 -0.00 -0.00 0.02 -0.02 17 6 0.06 -0.02 -0.02 -0.13 0.08 0.09 0.00 -0.06 0.05 18 6 0.06 -0.01 -0.02 -0.11 0.06 0.08 0.00 -0.08 0.07 19 6 0.01 -0.00 -0.00 -0.04 0.01 -0.00 -0.00 0.02 -0.02 20 6 0.02 0.01 0.01 -0.07 -0.06 -0.05 -0.00 0.05 -0.04 21 6 0.03 0.03 0.03 -0.08 -0.10 -0.10 -0.00 0.03 -0.03 22 1 0.06 0.01 0.02 -0.21 -0.02 -0.07 0.01 -0.24 0.22 23 1 0.01 0.01 0.01 -0.02 -0.02 -0.04 0.02 -0.31 0.28 24 8 -0.06 0.03 0.03 0.15 -0.07 -0.09 0.00 -0.01 0.00 25 6 -0.03 -0.02 -0.02 0.08 0.05 0.05 0.00 0.00 0.00 26 1 -0.05 -0.08 -0.08 0.14 0.20 0.21 -0.00 0.02 -0.01 27 1 0.03 -0.00 -0.00 -0.07 0.01 0.01 0.00 -0.01 -0.00 28 1 0.03 0.00 -0.00 -0.07 0.01 0.02 -0.00 -0.00 0.01 29 1 0.09 -0.01 -0.04 -0.11 0.07 0.09 -0.03 0.51 -0.46 30 1 0.13 0.02 0.00 -0.30 0.02 0.01 -0.02 0.35 -0.31 31 1 -0.09 -0.03 -0.06 0.23 -0.00 -0.00 0.00 0.01 -0.01 32 1 0.20 0.12 0.05 0.15 0.03 0.02 0.00 0.02 0.01 33 1 -0.01 -0.03 -0.17 0.03 -0.02 -0.04 -0.01 -0.01 -0.02 34 8 0.01 0.00 -0.00 -0.02 0.00 0.01 -0.00 -0.00 0.00 35 1 -0.01 -0.05 0.06 0.05 0.25 -0.21 0.00 0.02 -0.02 36 8 0.01 0.01 -0.01 -0.02 -0.02 0.02 0.00 -0.00 0.00 37 1 -0.02 -0.11 0.14 0.04 0.24 -0.31 0.00 -0.01 0.00 43 44 45 A A A Frequencies -- 821.4244 844.9098 846.1791 Red. masses -- 5.0475 1.6524 1.5126 Frc consts -- 2.0066 0.6950 0.6381 IR Inten -- 42.3416 54.8872 34.9181 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.04 0.07 -0.01 -0.02 0.02 -0.02 -0.01 0.02 2 6 0.03 -0.00 -0.09 -0.00 -0.00 0.00 -0.01 -0.00 0.01 3 6 -0.07 0.07 -0.02 0.01 0.00 -0.04 0.02 -0.00 -0.07 4 6 -0.10 0.12 -0.07 0.01 -0.01 -0.05 0.02 -0.01 -0.09 5 6 0.09 0.02 0.11 -0.01 0.00 0.04 -0.01 0.00 0.05 6 6 -0.09 -0.14 -0.02 0.00 0.01 0.03 -0.00 0.01 0.05 7 6 -0.06 -0.12 0.02 0.00 0.01 0.01 0.00 0.01 0.02 8 1 -0.07 -0.11 0.11 0.03 0.01 -0.08 0.04 -0.00 -0.18 9 1 -0.29 -0.05 -0.15 0.05 -0.01 -0.18 0.07 -0.02 -0.34 10 7 0.15 0.01 -0.07 -0.00 -0.00 -0.04 -0.00 -0.00 -0.06 11 8 -0.03 -0.14 0.03 -0.00 0.01 0.01 -0.00 0.01 0.01 12 8 -0.06 0.14 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 13 1 -0.28 0.02 0.03 -0.04 0.02 0.29 -0.07 0.03 0.51 14 1 -0.11 0.09 0.30 -0.05 0.02 0.34 -0.08 0.03 0.55 15 6 0.02 -0.02 -0.03 -0.01 -0.01 -0.00 -0.03 -0.01 -0.02 16 6 -0.06 -0.00 -0.00 -0.00 0.07 -0.07 0.01 -0.04 0.04 17 6 0.04 -0.08 -0.09 0.00 -0.02 0.04 -0.00 0.04 0.01 18 6 0.01 -0.08 -0.09 0.01 -0.03 0.05 0.01 0.05 0.00 19 6 0.04 0.00 -0.01 -0.01 0.09 -0.08 -0.01 -0.05 0.04 20 6 -0.02 0.08 0.09 0.01 -0.09 0.06 0.00 0.02 -0.06 21 6 0.01 0.10 0.11 0.00 -0.07 0.04 -0.00 0.01 -0.05 22 1 0.10 0.08 0.07 -0.03 0.33 -0.30 -0.01 -0.19 0.14 23 1 -0.13 0.04 0.04 -0.01 0.43 -0.39 0.05 -0.24 0.19 24 8 -0.07 0.03 0.04 0.01 -0.02 0.01 0.01 0.00 -0.01 25 6 -0.04 -0.03 -0.03 0.00 0.00 0.00 0.01 0.01 0.00 26 1 -0.07 -0.10 -0.11 0.00 0.02 -0.00 0.01 0.01 0.02 27 1 0.03 -0.01 -0.01 0.00 -0.00 0.00 -0.01 0.01 0.00 28 1 0.03 -0.01 -0.01 -0.01 -0.00 0.01 -0.00 0.00 0.00 29 1 -0.06 -0.07 -0.07 0.01 0.23 -0.19 0.05 -0.12 0.14 30 1 0.18 -0.02 -0.04 -0.02 0.15 -0.12 -0.01 -0.07 0.09 31 1 -0.07 0.00 0.01 -0.01 -0.02 -0.00 -0.03 0.00 -0.03 32 1 0.30 -0.01 0.04 0.02 0.08 0.04 0.04 0.05 0.02 33 1 0.33 0.02 0.02 -0.03 -0.02 -0.09 -0.03 -0.01 -0.07 34 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 35 1 0.02 0.06 -0.04 -0.01 -0.03 0.03 0.00 0.01 -0.00 36 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 37 1 0.00 0.02 -0.04 -0.00 -0.02 0.03 -0.00 -0.01 0.00 46 47 48 A A A Frequencies -- 866.4913 870.4557 896.6412 Red. masses -- 2.6599 4.0437 2.6241 Frc consts -- 1.1766 1.8052 1.2430 IR Inten -- 21.6570 34.7656 24.4446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.06 0.06 -0.02 0.06 -0.09 -0.13 0.00 2 6 0.02 0.00 -0.01 -0.03 -0.00 -0.01 -0.04 -0.01 0.07 3 6 -0.02 -0.06 -0.00 0.03 0.16 -0.01 0.00 -0.02 -0.04 4 6 -0.00 -0.04 0.01 -0.03 0.13 -0.01 0.02 -0.05 -0.02 5 6 -0.01 0.01 0.10 -0.02 0.01 0.10 -0.02 -0.01 0.07 6 6 0.01 0.04 -0.12 0.02 -0.13 -0.10 0.06 0.06 -0.07 7 6 -0.02 0.05 -0.06 0.06 -0.14 -0.03 0.01 0.09 -0.04 8 1 -0.17 0.05 0.52 0.10 -0.03 0.52 -0.03 0.12 0.27 9 1 -0.08 0.07 0.57 -0.15 -0.07 0.53 0.08 0.05 0.44 10 7 0.09 0.00 -0.07 -0.17 -0.02 -0.10 0.03 -0.00 -0.05 11 8 -0.01 -0.09 0.02 0.02 0.20 0.01 -0.01 -0.02 0.01 12 8 -0.03 0.09 0.01 0.05 -0.19 0.04 -0.01 0.03 0.01 13 1 0.03 -0.04 -0.13 -0.08 0.08 -0.10 -0.01 -0.04 0.16 14 1 -0.08 -0.03 0.09 0.11 0.13 0.14 -0.06 0.00 0.20 15 6 -0.12 -0.05 -0.06 -0.01 -0.01 -0.04 0.15 0.08 0.03 16 6 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.05 -0.00 0.01 17 6 0.00 0.07 0.08 0.00 0.01 0.01 -0.01 -0.07 -0.07 18 6 0.06 0.08 0.08 0.01 0.01 0.00 -0.07 -0.07 -0.09 19 6 -0.03 -0.01 -0.00 -0.00 -0.01 0.00 0.02 0.00 0.01 20 6 0.03 -0.06 -0.08 -0.00 -0.00 -0.01 -0.04 0.07 0.07 21 6 0.00 -0.05 -0.06 -0.00 0.00 -0.00 -0.01 0.04 0.04 22 1 -0.05 -0.04 -0.04 -0.01 -0.01 0.01 0.03 0.03 0.03 23 1 0.11 -0.04 -0.04 -0.00 -0.02 0.01 -0.10 0.01 0.07 24 8 0.02 -0.01 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.00 25 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 26 1 0.02 0.03 0.03 0.00 0.00 0.00 -0.01 -0.02 -0.01 27 1 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 1 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 29 1 0.16 0.03 0.06 0.02 -0.03 0.03 -0.17 -0.09 0.01 30 1 -0.02 0.07 0.08 0.01 0.01 0.02 -0.03 -0.07 -0.10 31 1 -0.22 -0.02 -0.04 -0.04 0.00 -0.04 0.36 0.04 -0.05 32 1 0.09 0.12 0.08 0.19 0.14 0.09 0.02 0.25 0.10 33 1 -0.01 -0.01 -0.13 0.05 -0.03 -0.15 -0.28 -0.10 -0.30 34 8 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 35 1 -0.01 -0.05 0.05 0.01 0.03 -0.01 0.02 0.07 -0.05 36 8 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.00 37 1 -0.01 -0.08 0.10 0.00 0.01 -0.02 0.01 0.09 -0.10 49 50 51 A A A Frequencies -- 933.6790 952.7912 971.5056 Red. masses -- 1.8117 1.4152 1.3472 Frc consts -- 0.9305 0.7569 0.7492 IR Inten -- 63.4127 5.5607 0.0399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.14 -0.14 0.00 0.03 -0.03 -0.00 -0.00 0.00 2 6 -0.02 0.02 0.12 -0.00 0.01 0.02 -0.00 -0.00 -0.00 3 6 0.01 -0.02 -0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 0.03 -0.01 -0.04 0.01 -0.00 -0.01 -0.00 0.00 0.00 5 6 -0.01 0.01 0.05 -0.00 0.00 0.01 0.00 -0.00 -0.00 6 6 -0.01 -0.01 -0.05 -0.00 -0.00 -0.01 0.00 0.00 0.00 7 6 0.00 -0.03 -0.03 0.00 -0.01 -0.00 0.00 0.00 -0.00 8 1 -0.04 -0.04 0.10 -0.01 -0.01 0.00 0.00 0.00 0.00 9 1 -0.11 0.04 0.33 -0.02 0.01 0.05 0.00 -0.00 -0.00 10 7 0.01 -0.00 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 8 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 0.02 0.04 0.30 0.00 0.01 0.06 0.00 -0.00 -0.01 14 1 0.00 -0.02 0.11 0.00 -0.00 0.00 -0.00 0.00 0.00 15 6 0.03 -0.04 0.04 0.00 -0.02 0.01 -0.00 -0.00 0.00 16 6 0.01 0.00 0.00 -0.00 0.04 -0.04 -0.00 0.02 -0.01 17 6 -0.00 0.02 -0.03 0.01 -0.10 0.09 -0.00 0.03 -0.03 18 6 -0.01 -0.03 0.01 -0.01 0.07 -0.07 0.00 -0.02 0.02 19 6 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.01 0.01 20 6 -0.01 0.00 0.02 -0.00 0.02 -0.02 -0.00 0.08 -0.07 21 6 -0.00 0.01 -0.00 0.00 -0.03 0.03 0.01 -0.10 0.09 22 1 0.00 -0.03 0.03 -0.01 0.17 -0.15 -0.03 0.56 -0.49 23 1 -0.01 0.04 -0.03 0.01 -0.13 0.11 0.03 -0.43 0.38 24 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 26 1 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 27 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 28 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 29 1 -0.03 0.12 -0.12 0.02 -0.39 0.35 -0.01 0.12 -0.11 30 1 0.01 -0.14 0.11 -0.03 0.56 -0.50 0.01 -0.18 0.16 31 1 0.04 -0.11 0.10 -0.00 -0.03 0.03 0.00 -0.04 0.03 32 1 -0.12 -0.46 -0.30 -0.03 -0.10 -0.06 -0.00 0.01 0.01 33 1 0.12 0.14 0.49 0.03 0.03 0.11 0.00 -0.00 -0.01 34 8 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 -0.01 -0.01 -0.02 -0.01 -0.02 0.01 -0.00 -0.01 0.01 36 8 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 0.00 0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 990.8756 1026.0593 1028.0193 Red. masses -- 1.3832 2.5708 1.3797 Frc consts -- 0.8001 1.5946 0.8591 IR Inten -- 1.3433 0.3008 2.7012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 2 6 -0.01 0.00 0.03 0.00 -0.00 -0.00 -0.01 0.00 0.02 3 6 0.02 -0.01 -0.12 0.00 -0.00 -0.01 -0.00 0.02 0.02 4 6 -0.01 0.00 0.12 -0.00 0.00 0.00 0.01 -0.02 -0.01 5 6 0.00 -0.00 -0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.01 6 6 -0.00 0.00 0.01 0.00 -0.00 -0.03 -0.01 0.03 0.09 7 6 0.00 -0.00 -0.00 -0.01 0.01 0.04 0.02 -0.03 -0.12 8 1 -0.01 -0.00 0.03 0.05 -0.01 -0.26 -0.15 0.01 0.78 9 1 0.01 -0.00 -0.10 -0.02 0.01 0.18 0.06 0.01 -0.52 10 7 -0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.01 11 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 1 0.12 -0.04 -0.67 -0.00 0.00 -0.02 -0.02 -0.04 0.03 14 1 -0.11 0.04 0.68 -0.01 0.00 0.05 -0.01 0.02 -0.10 15 6 0.01 -0.01 -0.00 0.01 0.01 0.01 0.01 -0.01 -0.01 16 6 0.01 0.00 -0.00 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 17 6 0.00 -0.00 0.00 0.03 -0.12 -0.14 0.01 -0.02 -0.03 18 6 -0.00 -0.00 -0.01 0.01 0.13 0.14 -0.00 0.02 0.02 19 6 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 20 6 -0.00 0.00 0.01 0.03 -0.12 -0.14 -0.00 -0.02 -0.02 21 6 -0.00 0.00 0.00 0.03 0.12 0.14 0.01 0.03 0.03 22 1 0.00 0.00 0.00 -0.21 0.21 0.23 -0.03 0.04 0.05 23 1 -0.01 0.00 0.00 -0.29 -0.27 -0.28 -0.06 -0.04 -0.04 24 8 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 25 6 0.00 0.00 0.00 0.02 0.01 0.01 0.01 0.01 0.01 26 1 0.00 0.00 0.00 0.03 0.03 0.03 0.01 0.01 0.01 27 1 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 0.01 0.01 28 1 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 0.01 0.01 29 1 -0.00 -0.01 -0.00 -0.29 0.22 0.27 -0.05 0.03 0.04 30 1 -0.00 0.01 -0.01 -0.22 -0.23 -0.24 -0.04 -0.04 -0.05 31 1 0.03 -0.04 0.01 0.03 0.05 -0.04 0.03 -0.11 0.07 32 1 0.00 -0.06 -0.04 -0.01 0.00 -0.00 0.02 -0.02 -0.01 33 1 -0.00 0.02 0.06 0.00 -0.01 -0.01 -0.02 0.02 0.03 34 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 35 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 36 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 37 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 55 56 57 A A A Frequencies -- 1034.6937 1039.6217 1048.8996 Red. masses -- 2.7053 6.3377 1.0775 Frc consts -- 1.7064 4.0358 0.6984 IR Inten -- 15.3360 95.5746 10.9514 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.04 -0.08 -0.08 -0.00 0.03 -0.01 2 6 -0.01 -0.00 -0.01 0.01 -0.01 0.03 -0.00 0.01 0.01 3 6 0.01 0.19 -0.01 0.00 0.02 -0.01 -0.00 -0.01 -0.00 4 6 0.04 -0.19 0.02 -0.02 0.01 -0.00 0.00 0.00 0.00 5 6 -0.03 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 6 6 0.01 0.20 -0.03 -0.00 0.00 0.02 -0.01 -0.01 0.01 7 6 0.04 -0.19 0.04 0.00 0.00 -0.03 0.00 -0.00 -0.01 8 1 -0.11 -0.34 -0.16 -0.06 0.00 0.19 -0.00 0.01 0.09 9 1 -0.36 0.38 0.01 0.04 -0.02 -0.09 -0.01 -0.00 -0.05 10 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 8 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 8 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.26 -0.42 -0.03 -0.06 -0.03 -0.02 0.04 0.02 0.00 14 1 -0.26 0.32 -0.05 -0.01 0.02 0.03 -0.00 -0.01 0.01 15 6 -0.00 0.00 -0.00 -0.00 0.08 0.09 0.00 -0.01 -0.00 16 6 -0.00 -0.00 -0.00 -0.05 0.02 0.03 0.00 0.01 -0.01 17 6 -0.00 0.00 0.00 -0.06 0.02 0.03 -0.00 0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.00 0.03 0.03 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.21 0.04 0.03 0.01 0.00 0.00 20 6 -0.00 0.00 0.00 0.03 -0.07 -0.08 -0.00 0.00 -0.00 21 6 -0.00 -0.00 -0.00 -0.12 -0.07 -0.08 -0.01 -0.01 0.00 22 1 0.00 -0.00 -0.01 -0.28 -0.04 -0.01 -0.02 0.02 -0.02 23 1 0.01 0.00 0.01 -0.12 -0.14 -0.16 -0.01 -0.01 0.00 24 8 0.00 0.00 0.00 0.19 0.22 0.24 0.01 0.01 0.01 25 6 -0.00 -0.00 -0.00 -0.20 -0.24 -0.25 -0.01 -0.01 -0.01 26 1 -0.00 -0.00 -0.00 -0.15 -0.13 -0.14 -0.01 -0.00 -0.00 27 1 -0.00 -0.00 -0.00 -0.13 -0.14 -0.19 -0.01 -0.01 -0.01 28 1 -0.00 -0.00 -0.00 -0.13 -0.18 -0.15 -0.00 -0.01 -0.01 29 1 0.01 -0.00 -0.01 -0.20 0.10 0.12 -0.01 0.00 0.00 30 1 0.00 0.00 0.01 -0.08 0.02 0.03 -0.00 -0.00 0.00 31 1 -0.01 0.06 -0.05 -0.01 -0.04 0.23 0.02 0.70 -0.69 32 1 0.01 0.02 0.02 0.13 -0.08 -0.10 -0.04 -0.03 -0.02 33 1 0.04 -0.02 -0.03 0.05 -0.08 -0.08 0.03 0.03 0.06 34 8 0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.02 0.03 35 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.02 36 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.02 37 1 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 58 59 60 A A A Frequencies -- 1069.2851 1118.7180 1128.0672 Red. masses -- 3.3523 3.1890 1.3645 Frc consts -- 2.2583 2.3515 1.0231 IR Inten -- 22.7711 182.3889 25.2831 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.17 -0.19 0.02 0.02 0.00 -0.00 0.02 -0.00 2 6 0.03 -0.02 0.04 -0.02 -0.02 -0.01 0.02 -0.05 0.00 3 6 0.01 0.03 -0.02 -0.04 -0.10 0.00 0.07 0.06 0.01 4 6 -0.04 0.02 -0.01 -0.01 -0.04 0.00 -0.07 0.03 -0.01 5 6 0.01 -0.01 0.00 0.36 0.02 0.06 -0.05 -0.03 -0.01 6 6 0.01 0.00 0.01 0.02 0.06 -0.00 0.06 0.03 0.01 7 6 -0.00 0.01 -0.02 -0.09 0.11 -0.02 -0.05 0.00 -0.01 8 1 -0.09 -0.02 0.11 -0.21 0.04 -0.05 -0.36 -0.22 -0.06 9 1 0.08 -0.03 -0.02 -0.33 0.24 -0.06 0.52 -0.19 0.10 10 7 -0.00 -0.00 -0.00 -0.07 -0.01 -0.01 0.01 -0.00 0.00 11 8 0.00 -0.00 0.00 -0.03 0.08 -0.01 0.00 -0.00 0.00 12 8 0.00 0.01 0.00 -0.02 -0.08 0.00 0.00 0.02 -0.00 13 1 -0.16 -0.06 -0.03 -0.57 -0.45 -0.07 -0.38 -0.18 -0.05 14 1 0.01 0.03 0.07 0.08 -0.16 0.02 0.35 -0.07 0.06 15 6 -0.09 0.19 0.22 0.00 -0.01 -0.00 0.01 -0.01 -0.00 16 6 -0.11 0.03 0.04 0.01 -0.01 -0.01 0.01 -0.02 -0.02 17 6 0.02 -0.02 -0.02 -0.01 0.00 0.01 -0.02 0.01 0.01 18 6 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.01 19 6 -0.04 0.01 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 20 6 0.08 -0.02 -0.03 -0.01 0.00 0.00 -0.03 0.01 0.01 21 6 0.02 -0.02 -0.03 0.00 0.00 0.00 0.02 0.01 0.01 22 1 0.07 -0.04 -0.06 0.03 -0.00 -0.01 0.14 -0.03 -0.04 23 1 0.33 0.09 0.08 -0.05 -0.02 -0.01 -0.20 -0.07 -0.06 24 8 -0.05 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.05 0.05 0.05 -0.00 -0.00 -0.00 -0.01 0.00 0.00 26 1 0.04 0.04 0.04 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 27 1 0.01 0.02 0.03 0.01 0.00 0.00 0.02 0.00 0.01 28 1 0.01 0.03 0.03 0.01 0.00 0.00 0.02 0.01 0.00 29 1 -0.03 0.01 0.01 0.04 -0.01 -0.01 0.14 -0.03 -0.04 30 1 0.16 0.04 0.04 -0.03 -0.01 -0.01 -0.13 -0.03 -0.03 31 1 -0.28 0.39 0.18 -0.03 0.03 -0.02 -0.07 0.05 -0.02 32 1 0.30 -0.18 -0.24 0.07 -0.04 -0.03 0.03 -0.03 -0.03 33 1 0.17 -0.19 -0.19 -0.04 0.04 0.06 -0.15 0.06 0.08 34 8 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 35 1 -0.01 -0.05 0.04 -0.00 -0.00 0.00 -0.01 -0.01 0.00 36 8 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 1 -0.00 -0.03 0.03 0.00 0.00 -0.01 0.00 -0.00 -0.00 61 62 63 A A A Frequencies -- 1136.8592 1168.6742 1194.2950 Red. masses -- 1.3524 1.2719 1.2524 Frc consts -- 1.0299 1.0235 1.0525 IR Inten -- 8.3513 1.3791 123.3106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.03 0.00 -0.00 -0.00 0.01 -0.01 -0.01 2 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 3 6 0.02 0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 4 6 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 5 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 6 6 0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 1 -0.15 -0.09 -0.03 -0.00 -0.00 0.00 -0.03 -0.01 -0.01 9 1 0.17 -0.06 0.03 -0.00 -0.00 -0.00 0.04 -0.01 0.01 10 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 12 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.15 -0.08 -0.02 0.00 0.00 0.00 0.06 0.04 0.01 14 1 0.15 -0.04 0.02 -0.00 0.00 0.00 -0.08 0.04 -0.01 15 6 -0.00 -0.03 -0.04 -0.00 -0.00 0.00 -0.02 -0.00 0.00 16 6 -0.00 0.03 0.03 0.00 -0.00 0.00 0.07 -0.02 -0.03 17 6 0.07 -0.02 -0.03 0.00 -0.00 0.00 -0.02 -0.02 -0.02 18 6 -0.06 -0.02 -0.02 0.00 0.00 -0.00 0.03 -0.01 -0.01 19 6 -0.03 0.02 0.02 -0.00 -0.00 0.00 -0.06 -0.02 -0.01 20 6 0.06 -0.02 -0.02 -0.00 0.00 -0.00 0.01 0.02 0.03 21 6 -0.06 -0.01 -0.01 -0.00 0.00 -0.00 -0.02 0.04 0.05 22 1 -0.44 0.11 0.15 0.00 -0.00 0.00 -0.40 0.16 0.21 23 1 0.50 0.18 0.17 -0.00 -0.01 0.00 0.32 0.16 0.16 24 8 0.00 -0.00 -0.00 0.00 -0.05 0.04 0.04 0.01 0.01 25 6 0.02 -0.01 -0.01 -0.01 0.10 -0.09 -0.02 -0.02 -0.02 26 1 0.05 0.07 0.07 0.01 -0.21 0.19 0.00 0.02 0.03 27 1 -0.06 -0.01 -0.02 -0.28 -0.53 -0.30 0.02 0.01 0.00 28 1 -0.06 -0.03 -0.00 0.29 0.27 0.54 0.02 0.00 0.01 29 1 -0.35 0.06 0.09 0.00 -0.01 0.01 0.44 -0.14 -0.18 30 1 0.33 0.09 0.08 -0.00 0.00 -0.00 -0.43 -0.19 -0.19 31 1 0.13 -0.09 -0.08 -0.00 0.00 -0.00 -0.25 0.08 0.08 32 1 -0.00 0.01 0.02 -0.00 -0.00 -0.00 0.03 -0.01 -0.02 33 1 -0.01 0.04 0.04 0.00 -0.00 0.00 -0.07 0.01 0.01 34 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 36 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 64 65 66 A A A Frequencies -- 1200.1805 1200.5570 1213.7734 Red. masses -- 1.2944 1.4564 1.8123 Frc consts -- 1.0985 1.2368 1.5731 IR Inten -- 21.7598 28.8104 16.2405 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 -0.05 0.01 0.01 2 6 0.01 0.01 0.01 -0.00 0.00 -0.00 0.15 0.04 0.04 3 6 0.08 -0.02 0.01 -0.00 -0.00 -0.00 0.02 -0.01 0.00 4 6 -0.06 -0.01 -0.01 0.00 -0.00 0.00 -0.04 0.03 -0.01 5 6 -0.08 -0.00 -0.01 0.00 0.00 0.00 0.02 0.01 0.00 6 6 -0.05 -0.00 -0.01 0.00 0.00 0.00 -0.02 -0.04 -0.00 7 6 0.06 0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.02 -0.00 8 1 0.42 0.27 0.07 -0.03 -0.02 -0.01 -0.22 -0.18 -0.01 9 1 -0.36 0.14 -0.07 0.03 -0.01 0.00 -0.10 -0.01 -0.01 10 7 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 8 0.02 -0.03 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 12 8 0.02 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 13 1 -0.37 -0.23 -0.04 0.02 0.01 0.00 -0.08 0.00 -0.01 14 1 0.52 -0.22 0.10 -0.02 0.01 -0.01 -0.17 0.09 -0.02 15 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.02 0.02 -0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.13 0.04 0.06 17 6 -0.01 -0.01 -0.01 0.02 -0.01 -0.02 -0.07 -0.03 -0.03 18 6 0.01 -0.00 -0.00 0.00 -0.01 -0.02 0.08 0.01 0.00 19 6 -0.01 -0.00 0.00 -0.10 0.02 0.03 0.01 0.02 0.02 20 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.02 -0.02 -0.03 21 6 -0.00 0.00 0.01 0.04 0.01 0.01 -0.01 -0.01 -0.02 22 1 -0.04 0.02 0.02 0.18 -0.04 -0.05 0.09 -0.05 -0.06 23 1 0.05 0.02 0.02 -0.10 -0.04 -0.04 0.25 0.07 0.07 24 8 0.00 0.00 0.00 -0.01 0.04 0.05 -0.01 -0.00 -0.00 25 6 0.00 -0.00 -0.01 0.11 -0.06 -0.07 -0.00 0.01 0.01 26 1 0.02 0.03 0.03 0.31 0.45 0.47 -0.01 -0.01 -0.01 27 1 -0.02 -0.00 -0.01 -0.38 -0.03 -0.14 0.01 -0.00 0.01 28 1 -0.02 -0.01 -0.00 -0.38 -0.17 -0.02 0.01 0.01 -0.00 29 1 0.09 -0.03 -0.04 0.17 -0.07 -0.09 0.30 -0.06 -0.08 30 1 -0.07 -0.03 -0.03 0.07 0.01 0.00 -0.22 -0.09 -0.09 31 1 0.02 -0.02 -0.00 0.02 -0.01 -0.01 0.59 -0.19 -0.17 32 1 -0.10 0.03 0.02 0.02 -0.01 -0.00 -0.33 0.08 0.09 33 1 0.07 -0.02 -0.01 0.03 -0.01 -0.01 0.06 -0.03 -0.03 34 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 36 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 67 68 69 A A A Frequencies -- 1217.2019 1223.7050 1258.5815 Red. masses -- 1.2347 2.0597 3.3435 Frc consts -- 1.0778 1.8172 3.1204 IR Inten -- 29.2166 10.3652 457.1478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.03 -0.08 -0.04 -0.04 0.03 -0.00 -0.00 2 6 -0.01 -0.06 -0.05 0.23 -0.03 0.04 -0.03 -0.01 0.00 3 6 -0.02 0.03 0.00 0.02 0.03 -0.00 -0.01 0.00 -0.00 4 6 0.02 0.00 0.00 -0.05 0.05 -0.01 0.01 -0.00 0.00 5 6 -0.01 -0.02 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 6 6 -0.02 0.01 -0.00 -0.07 -0.05 -0.01 0.00 0.01 0.00 7 6 0.02 0.03 0.01 0.06 0.03 0.01 -0.00 0.00 -0.00 8 1 0.19 0.15 -0.01 -0.03 -0.04 -0.01 0.03 0.03 0.00 9 1 -0.02 0.01 -0.01 -0.27 0.04 -0.04 0.02 -0.00 0.01 10 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 0.00 -0.01 -0.01 -0.18 -0.03 -0.02 0.01 -0.00 0.00 14 1 -0.05 0.05 -0.04 -0.33 0.20 -0.05 0.02 -0.01 0.01 15 6 0.01 -0.03 0.02 -0.01 -0.03 -0.01 0.02 -0.02 -0.02 16 6 -0.06 0.02 0.02 0.07 -0.02 -0.03 0.02 0.02 0.02 17 6 -0.03 -0.01 -0.01 0.04 0.02 0.02 -0.11 0.02 0.03 18 6 0.03 0.00 0.00 -0.04 -0.01 -0.00 0.10 -0.04 -0.05 19 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.30 0.06 0.05 20 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.03 0.00 -0.00 21 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.03 -0.05 -0.05 22 1 0.05 -0.02 -0.03 -0.06 0.03 0.03 -0.53 0.10 0.15 23 1 0.10 0.03 0.02 -0.13 -0.04 -0.04 -0.08 -0.06 -0.06 24 8 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.21 -0.03 -0.01 25 6 0.00 0.00 0.00 0.01 -0.00 -0.00 0.11 0.04 0.03 26 1 0.00 0.00 0.00 0.02 0.03 0.03 0.12 0.10 0.10 27 1 -0.01 -0.00 -0.00 -0.03 -0.00 -0.01 -0.33 -0.08 -0.09 28 1 -0.01 -0.00 -0.00 -0.03 -0.01 -0.00 -0.33 -0.10 -0.07 29 1 0.09 -0.01 -0.02 -0.19 0.04 0.06 -0.08 0.02 0.03 30 1 -0.05 -0.03 -0.01 0.13 0.05 0.06 -0.32 -0.06 -0.05 31 1 0.25 -0.07 -0.10 -0.36 0.10 0.09 -0.24 0.06 0.07 32 1 0.69 -0.19 -0.19 -0.09 0.04 -0.01 -0.09 0.04 0.03 33 1 -0.47 0.16 0.14 -0.60 0.11 0.13 -0.05 0.02 0.03 34 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 35 1 -0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.00 -0.00 0.00 36 8 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 37 1 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.01 70 71 72 A A A Frequencies -- 1283.3950 1330.4584 1338.4773 Red. masses -- 2.0919 4.0291 1.9013 Frc consts -- 2.0300 4.2021 2.0068 IR Inten -- 50.0189 5.2082 363.0212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.04 0.06 0.00 -0.02 0.01 0.02 0.00 2 6 0.07 0.08 -0.03 -0.01 -0.09 0.01 0.01 -0.06 0.01 3 6 0.03 -0.03 0.01 -0.03 0.01 -0.01 0.01 -0.02 0.00 4 6 -0.04 -0.01 -0.00 0.06 0.03 0.01 0.05 0.02 0.01 5 6 0.00 0.02 -0.00 -0.01 -0.00 -0.00 -0.04 0.08 -0.01 6 6 0.01 -0.03 0.00 -0.05 0.02 -0.01 -0.04 0.01 -0.01 7 6 -0.00 -0.03 0.01 0.02 0.02 0.00 -0.01 -0.02 -0.00 8 1 -0.17 -0.15 -0.04 0.21 0.15 0.03 0.35 0.24 0.05 9 1 -0.11 0.02 -0.02 0.18 -0.08 0.04 0.30 -0.16 0.06 10 7 -0.01 0.00 -0.00 0.06 0.00 0.01 0.14 0.02 0.02 11 8 0.01 -0.01 0.00 -0.02 0.03 -0.01 -0.05 0.06 -0.01 12 8 0.00 0.00 0.00 -0.02 -0.03 -0.00 -0.06 -0.09 -0.00 13 1 0.01 0.03 -0.01 -0.17 -0.14 -0.02 -0.35 -0.28 -0.04 14 1 0.05 -0.03 -0.02 -0.14 0.06 -0.02 -0.30 0.11 -0.06 15 6 -0.12 0.02 0.03 -0.04 -0.03 -0.03 -0.04 0.00 0.00 16 6 0.17 0.06 0.05 0.05 0.13 0.14 0.03 0.02 0.02 17 6 0.01 -0.01 -0.01 -0.10 -0.09 -0.09 0.04 0.02 0.02 18 6 -0.02 -0.04 -0.04 0.08 -0.07 -0.08 -0.01 -0.00 0.00 19 6 0.01 0.03 0.03 -0.09 0.19 0.21 0.01 -0.05 -0.06 20 6 -0.05 0.01 0.01 -0.12 -0.06 -0.06 -0.01 0.01 0.01 21 6 0.05 -0.03 -0.03 0.17 -0.06 -0.07 -0.03 0.01 0.01 22 1 -0.08 0.01 0.02 -0.26 0.08 0.11 0.22 -0.07 -0.10 23 1 -0.17 -0.05 -0.04 -0.22 -0.11 -0.10 0.15 0.08 0.08 24 8 0.00 -0.00 -0.01 0.08 -0.02 -0.03 -0.01 0.01 0.01 25 6 -0.01 0.00 0.01 -0.06 0.01 0.01 0.01 -0.00 -0.00 26 1 -0.02 -0.04 -0.04 -0.10 -0.09 -0.09 0.02 0.01 0.01 27 1 0.02 0.00 0.01 0.18 0.02 0.06 -0.04 0.00 -0.01 28 1 0.02 0.01 0.00 0.18 0.07 0.02 -0.04 -0.02 0.00 29 1 -0.18 0.01 0.02 0.10 -0.08 -0.10 -0.23 0.07 0.09 30 1 -0.25 -0.13 -0.13 0.32 0.09 0.07 -0.30 -0.12 -0.12 31 1 0.17 -0.08 -0.08 -0.23 0.03 0.04 0.06 -0.03 -0.03 32 1 0.51 -0.27 -0.19 -0.25 0.10 0.08 -0.08 -0.05 0.00 33 1 0.37 -0.13 -0.30 -0.04 0.04 0.12 0.14 -0.03 -0.07 34 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 35 1 -0.01 -0.01 -0.00 0.01 0.02 -0.01 0.00 -0.00 0.01 36 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 -0.00 -0.01 0.02 -0.00 0.01 0.01 -0.00 -0.01 0.01 73 74 75 A A A Frequencies -- 1339.9984 1345.0113 1356.7591 Red. masses -- 2.9782 1.7643 3.3100 Frc consts -- 3.1507 1.8805 3.5899 IR Inten -- 615.6816 113.6525 19.1259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.05 0.00 0.01 0.05 -0.05 -0.02 2 6 0.01 0.04 -0.01 0.02 0.06 -0.01 -0.04 0.20 -0.02 3 6 -0.04 0.04 -0.01 0.05 -0.05 0.01 0.13 -0.07 0.03 4 6 -0.03 -0.01 -0.00 -0.02 -0.02 -0.00 -0.13 -0.10 -0.01 5 6 -0.05 -0.13 -0.00 -0.02 0.11 -0.01 -0.02 0.17 -0.01 6 6 0.05 0.00 0.01 0.02 -0.03 0.01 0.15 -0.06 0.03 7 6 0.02 0.04 0.00 -0.04 -0.04 -0.00 -0.13 -0.10 -0.01 8 1 -0.30 -0.19 -0.05 0.15 0.09 0.02 0.09 0.06 0.01 9 1 -0.47 0.26 -0.09 0.11 -0.07 0.02 -0.09 0.06 -0.02 10 7 0.26 0.01 0.04 0.05 0.02 0.01 0.02 0.03 0.00 11 8 -0.12 0.13 -0.03 -0.01 0.01 -0.00 0.01 -0.01 0.00 12 8 -0.07 -0.11 -0.01 -0.03 -0.04 -0.00 -0.02 -0.03 -0.00 13 1 0.27 0.20 0.03 -0.15 -0.12 -0.02 0.12 0.07 0.01 14 1 0.48 -0.20 0.09 -0.18 0.06 -0.04 -0.04 0.01 -0.00 15 6 0.02 0.00 0.00 0.03 0.02 0.02 0.05 -0.03 -0.02 16 6 -0.01 -0.01 -0.01 -0.04 -0.09 -0.10 -0.02 0.06 0.07 17 6 -0.01 -0.00 -0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 18 6 0.00 0.00 0.00 -0.04 0.02 0.03 0.06 -0.02 -0.02 19 6 -0.00 0.00 0.01 0.01 0.03 0.04 -0.02 0.01 0.01 20 6 0.01 -0.00 -0.00 0.07 0.02 0.02 -0.06 -0.03 -0.03 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.00 -0.00 22 1 -0.03 0.01 0.01 -0.38 0.12 0.16 0.22 -0.06 -0.08 23 1 -0.01 -0.01 -0.01 -0.29 -0.14 -0.14 0.23 0.10 0.10 24 8 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.02 0.01 0.01 25 6 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.00 26 1 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.01 -0.02 -0.02 27 1 0.01 -0.00 0.00 0.02 -0.01 0.00 0.01 0.01 0.00 28 1 0.01 0.00 -0.00 0.02 0.01 -0.01 0.01 0.00 0.01 29 1 0.05 -0.01 -0.02 0.42 -0.12 -0.16 -0.21 0.07 0.09 30 1 0.06 0.02 0.02 0.39 0.18 0.17 -0.10 -0.05 -0.04 31 1 -0.04 0.02 0.02 0.13 -0.01 -0.01 -0.32 0.09 0.10 32 1 0.10 -0.01 -0.02 0.17 -0.07 -0.06 0.12 0.18 0.04 33 1 -0.10 0.01 -0.01 0.08 -0.04 -0.10 -0.55 0.13 0.23 34 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 0.00 36 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 37 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 76 77 78 A A A Frequencies -- 1413.0808 1441.4522 1454.4082 Red. masses -- 1.9956 2.0602 1.8597 Frc consts -- 2.3478 2.5220 2.3177 IR Inten -- 50.4731 22.0220 17.5759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.04 0.05 -0.03 -0.06 -0.04 -0.04 -0.02 -0.04 2 6 0.02 0.02 -0.00 0.00 0.12 -0.02 0.01 -0.04 -0.00 3 6 -0.03 -0.01 -0.00 -0.12 -0.03 -0.02 0.04 0.01 0.01 4 6 0.04 0.01 0.01 0.11 -0.01 0.02 -0.03 0.01 -0.01 5 6 -0.00 0.01 -0.00 -0.01 0.09 -0.01 0.01 -0.04 0.00 6 6 -0.04 -0.01 -0.01 -0.11 -0.03 -0.02 0.02 0.02 0.00 7 6 0.04 0.00 0.01 0.12 -0.02 0.02 -0.03 0.00 -0.00 8 1 -0.07 -0.08 -0.02 -0.23 -0.28 -0.03 0.08 0.09 0.01 9 1 0.04 -0.05 0.01 0.17 -0.18 0.03 -0.03 0.04 -0.01 10 7 -0.00 0.01 -0.00 -0.00 0.07 -0.00 0.01 -0.03 0.00 11 8 0.00 -0.01 0.00 0.02 -0.03 0.01 -0.01 0.02 -0.00 12 8 -0.00 -0.00 0.00 -0.02 -0.04 -0.00 0.01 0.01 0.00 13 1 -0.09 -0.08 -0.01 -0.13 -0.20 -0.01 0.03 0.06 -0.00 14 1 0.02 -0.04 -0.01 0.27 -0.23 0.06 -0.11 0.08 -0.02 15 6 0.17 -0.02 -0.03 0.00 -0.00 -0.00 -0.05 0.03 0.03 16 6 -0.05 -0.02 -0.02 0.00 0.00 0.00 0.03 -0.06 -0.07 17 6 -0.09 -0.01 -0.01 0.01 -0.00 -0.00 -0.10 0.01 0.02 18 6 0.10 0.01 0.01 -0.01 0.00 0.00 0.10 0.01 0.01 19 6 -0.00 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.06 -0.06 20 6 -0.09 -0.03 -0.03 0.01 0.00 0.00 -0.10 0.01 0.02 21 6 0.04 0.03 0.03 -0.01 -0.00 -0.00 0.10 0.02 0.01 22 1 0.10 0.02 0.01 0.01 -0.01 -0.01 -0.18 0.11 0.14 23 1 0.30 0.14 0.14 -0.01 -0.01 -0.01 0.12 0.12 0.12 24 8 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.02 0.02 25 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 26 1 -0.00 -0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.03 -0.03 27 1 -0.03 0.00 -0.01 0.00 -0.01 -0.00 -0.07 0.08 0.00 28 1 -0.03 -0.01 0.00 0.00 -0.00 -0.01 -0.06 -0.01 0.09 29 1 -0.11 0.08 0.10 0.02 -0.01 -0.01 -0.20 0.11 0.14 30 1 0.18 0.11 0.11 -0.02 -0.01 -0.01 0.16 0.13 0.13 31 1 -0.46 0.18 0.19 -0.01 -0.00 0.00 0.25 -0.07 -0.07 32 1 0.15 -0.33 -0.13 0.30 0.46 0.07 0.20 0.44 0.07 33 1 0.25 -0.10 -0.40 -0.01 -0.01 0.47 0.29 -0.06 0.47 34 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 35 1 0.00 0.03 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 36 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 37 1 -0.00 0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 79 80 81 A A A Frequencies -- 1469.4461 1474.4099 1484.6565 Red. masses -- 1.5778 1.2516 1.0450 Frc consts -- 2.0073 1.6030 1.3572 IR Inten -- 67.7061 2.9583 12.3605 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.01 -0.04 0.00 -0.00 -0.00 0.00 0.00 2 6 0.02 -0.04 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 3 6 0.04 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.03 0.02 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 5 6 0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 6 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.04 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 0.09 0.09 0.00 0.03 0.03 0.00 0.00 0.00 -0.00 9 1 -0.01 0.04 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 10 7 0.01 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 11 8 -0.02 0.02 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 12 8 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 13 1 0.01 0.05 -0.00 0.00 0.02 -0.00 -0.00 0.00 -0.00 14 1 -0.11 0.07 -0.02 -0.04 0.03 -0.01 -0.00 0.00 -0.00 15 6 0.07 -0.03 -0.04 0.04 -0.01 -0.02 0.00 -0.00 -0.00 16 6 -0.01 0.04 0.04 -0.02 0.01 0.02 -0.00 -0.00 0.00 17 6 0.05 -0.02 -0.02 0.01 0.01 0.01 0.00 0.00 -0.00 18 6 -0.07 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.00 19 6 0.01 0.03 0.04 0.02 0.01 0.01 0.00 -0.00 0.00 20 6 0.03 -0.02 -0.03 0.04 0.01 0.00 0.00 0.00 -0.00 21 6 -0.07 0.00 0.01 -0.03 -0.01 -0.01 -0.00 0.00 -0.00 22 1 0.20 -0.08 -0.11 0.01 -0.03 -0.03 -0.00 -0.00 0.00 23 1 0.03 -0.03 -0.03 -0.06 -0.04 -0.04 -0.00 -0.00 0.00 24 8 0.01 -0.00 -0.00 -0.03 -0.02 -0.02 0.00 -0.01 0.01 25 6 0.01 0.03 0.03 -0.05 -0.05 -0.05 0.00 -0.04 0.04 26 1 -0.06 -0.13 -0.15 0.12 0.36 0.40 -0.03 0.53 -0.48 27 1 -0.10 -0.27 -0.08 0.35 0.37 0.14 -0.49 0.02 -0.06 28 1 -0.11 -0.05 -0.27 0.36 0.12 0.36 0.48 0.09 -0.03 29 1 0.20 -0.08 -0.11 -0.06 0.01 0.02 0.00 -0.02 0.01 30 1 -0.04 -0.06 -0.06 -0.10 -0.04 -0.04 -0.00 0.00 -0.00 31 1 -0.27 0.07 0.09 -0.12 0.04 0.04 -0.00 0.00 0.00 32 1 0.27 0.34 0.03 0.11 0.13 0.01 0.00 0.00 -0.00 33 1 0.41 -0.10 0.33 0.17 -0.04 0.12 0.00 -0.00 0.00 34 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 35 1 0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 36 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 37 1 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 82 83 84 A A A Frequencies -- 1496.9644 1509.1553 1523.1982 Red. masses -- 1.0674 8.3660 2.2980 Frc consts -- 1.4093 11.2263 3.1414 IR Inten -- 31.4531 526.6421 28.6636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.04 0.04 -0.00 -0.03 0.00 -0.00 2 6 0.00 0.00 -0.00 -0.01 -0.23 0.01 0.13 0.01 0.02 3 6 0.00 -0.00 0.00 0.04 0.08 0.00 -0.06 0.09 -0.02 4 6 0.00 0.00 -0.00 -0.09 -0.02 -0.01 -0.11 -0.11 -0.01 5 6 0.00 -0.00 0.00 -0.02 -0.05 0.00 0.14 -0.00 0.02 6 6 -0.00 0.00 -0.00 0.13 -0.04 0.02 -0.12 0.10 -0.03 7 6 -0.00 -0.00 -0.00 -0.03 0.11 -0.01 -0.06 -0.10 -0.00 8 1 0.00 0.00 -0.00 -0.08 0.10 -0.02 0.42 0.22 0.06 9 1 0.00 -0.00 0.00 -0.29 0.18 -0.06 0.44 -0.16 0.08 10 7 0.00 -0.01 0.00 -0.05 0.57 -0.04 0.01 0.03 -0.00 11 8 -0.00 0.00 -0.00 0.13 -0.22 0.03 -0.01 0.00 -0.00 12 8 0.00 0.00 0.00 -0.09 -0.23 0.00 -0.01 -0.03 -0.00 13 1 -0.00 -0.00 -0.00 0.11 0.14 0.01 0.41 0.25 0.05 14 1 -0.00 0.00 -0.00 -0.11 0.16 -0.03 0.42 -0.12 0.07 15 6 0.01 -0.01 -0.01 0.02 -0.01 -0.02 0.00 -0.00 0.00 16 6 -0.01 0.01 0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 17 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.02 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.01 0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 20 6 0.02 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 21 6 -0.02 -0.00 -0.00 -0.02 0.00 0.01 0.00 -0.00 -0.00 22 1 0.01 -0.01 -0.02 0.05 -0.02 -0.03 -0.01 0.00 0.00 23 1 -0.03 -0.02 -0.02 0.02 0.00 -0.00 -0.00 -0.00 0.00 24 8 0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 6 0.04 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 26 1 -0.08 -0.28 -0.31 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 1 -0.33 0.54 0.08 -0.00 0.05 0.01 -0.00 -0.00 -0.00 28 1 -0.30 0.00 0.56 -0.00 0.01 0.05 -0.00 -0.00 -0.00 29 1 0.06 -0.02 -0.03 0.04 -0.02 -0.02 -0.00 0.00 0.00 30 1 -0.01 -0.02 -0.02 -0.00 -0.01 -0.01 0.00 0.00 0.00 31 1 -0.05 0.01 0.02 -0.06 0.01 0.01 -0.01 0.00 0.00 32 1 0.01 0.01 -0.00 0.03 0.13 0.02 -0.04 -0.03 -0.01 33 1 0.02 -0.01 0.01 0.41 -0.07 0.14 -0.03 -0.00 -0.04 34 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 36 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 37 1 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 85 86 87 A A A Frequencies -- 1546.7581 1608.3912 1623.3354 Red. masses -- 2.5083 6.1119 7.0610 Frc consts -- 3.5357 9.3155 10.9631 IR Inten -- 135.7264 48.4595 33.0479 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.00 -0.00 -0.00 -0.01 -0.02 0.03 -0.00 2 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.04 -0.30 0.02 3 6 -0.00 0.00 -0.00 0.02 -0.00 0.00 -0.12 0.19 -0.03 4 6 0.00 -0.00 0.00 -0.02 -0.01 -0.00 -0.08 -0.26 0.00 5 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 0.44 -0.03 6 6 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.10 -0.22 0.03 7 6 0.00 -0.00 0.00 0.03 0.01 0.00 0.07 0.19 0.00 8 1 -0.00 -0.00 0.00 -0.03 -0.03 -0.00 -0.28 -0.04 -0.04 9 1 0.01 -0.01 0.00 0.02 -0.02 0.00 -0.26 -0.08 -0.04 10 7 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.15 0.01 11 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.00 12 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.00 13 1 0.01 0.00 0.00 0.02 0.02 0.00 0.31 -0.01 0.05 14 1 0.01 -0.01 0.00 -0.02 0.02 -0.00 0.36 -0.02 0.06 15 6 -0.08 0.01 0.01 -0.02 0.03 0.04 -0.00 -0.00 -0.01 16 6 0.17 -0.01 -0.02 0.02 -0.21 -0.24 0.00 0.01 0.01 17 6 -0.07 -0.06 -0.06 0.08 0.14 0.15 -0.00 -0.00 -0.00 18 6 -0.11 0.05 0.06 0.14 -0.15 -0.18 -0.00 0.00 0.00 19 6 0.17 0.02 0.02 -0.06 0.24 0.27 0.00 -0.00 -0.00 20 6 -0.11 -0.08 -0.08 -0.02 -0.13 -0.14 0.00 0.00 0.00 21 6 -0.08 0.06 0.07 -0.15 0.12 0.15 0.00 -0.00 -0.00 22 1 0.41 -0.08 -0.12 0.34 -0.03 -0.06 -0.00 -0.00 -0.00 23 1 0.39 0.14 0.13 0.20 -0.04 -0.06 -0.01 -0.00 -0.00 24 8 -0.04 -0.01 -0.01 0.02 -0.02 -0.03 -0.00 0.00 0.00 25 6 -0.02 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 26 1 0.02 0.08 0.09 -0.04 -0.06 -0.07 0.00 0.00 0.00 27 1 0.08 0.14 0.04 -0.01 -0.00 0.01 0.00 -0.00 -0.00 28 1 0.08 0.03 0.14 -0.01 0.01 -0.00 0.00 -0.00 -0.00 29 1 0.42 -0.11 -0.15 -0.42 0.01 0.04 0.01 -0.00 -0.00 30 1 0.39 0.13 0.12 -0.35 -0.03 -0.01 -0.00 -0.00 -0.01 31 1 0.08 -0.04 -0.05 0.22 -0.04 -0.05 -0.01 -0.00 -0.01 32 1 -0.05 -0.02 0.00 0.01 0.01 -0.01 -0.06 0.02 0.01 33 1 -0.09 0.02 -0.02 0.02 -0.01 0.01 0.25 -0.04 0.04 34 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 35 1 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 36 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 37 1 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 88 89 90 A A A Frequencies -- 1630.2059 1641.7172 3016.0176 Red. masses -- 5.5544 5.5997 1.0332 Frc consts -- 8.6970 8.8923 5.5371 IR Inten -- 114.8306 115.5745 79.9792 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.30 -0.05 0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.25 -0.09 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 5 6 0.11 0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.27 0.03 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 0.30 0.11 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 8 1 -0.32 -0.35 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 0.22 -0.21 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 10 7 0.06 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 8 -0.02 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 8 -0.02 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 0.19 0.23 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 14 1 -0.33 0.24 -0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 6 0.01 -0.01 -0.01 0.03 0.01 0.00 0.00 -0.00 -0.00 16 6 -0.01 0.02 0.02 -0.22 -0.05 -0.04 -0.00 -0.00 -0.00 17 6 0.00 -0.01 -0.01 0.29 0.09 0.08 0.00 0.00 0.00 18 6 -0.01 0.01 0.01 -0.24 0.01 0.02 0.00 0.00 0.00 19 6 0.01 -0.01 -0.02 0.16 0.04 0.03 0.00 -0.00 -0.00 20 6 -0.00 0.01 0.01 -0.29 -0.07 -0.06 -0.00 -0.00 -0.00 21 6 0.01 -0.01 -0.01 0.29 -0.02 -0.04 -0.00 -0.00 -0.00 22 1 -0.02 0.00 0.00 -0.29 0.17 0.21 0.00 0.00 0.00 23 1 -0.01 0.00 0.01 0.25 0.17 0.18 0.00 0.00 0.00 24 8 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.03 -0.04 26 1 0.00 0.00 0.00 -0.00 0.03 0.04 0.31 -0.05 -0.08 27 1 0.00 0.00 -0.00 0.05 0.08 0.02 -0.11 -0.18 0.63 28 1 0.00 -0.00 0.00 0.05 0.02 0.08 -0.16 0.64 -0.11 29 1 0.03 -0.00 -0.01 0.19 -0.13 -0.16 -0.01 -0.01 -0.01 30 1 0.02 -0.00 -0.00 -0.37 -0.18 -0.18 -0.00 -0.00 -0.00 31 1 -0.03 0.00 0.00 0.03 0.01 0.01 0.00 0.00 0.00 32 1 0.01 -0.01 -0.00 0.02 0.01 -0.00 -0.00 0.00 -0.00 33 1 -0.01 0.01 0.01 0.03 -0.01 0.01 -0.00 -0.00 -0.00 34 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 37 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 91 92 93 A A A Frequencies -- 3036.9731 3076.9367 3099.1164 Red. masses -- 1.0654 1.1068 1.0945 Frc consts -- 5.7896 6.1741 6.1938 IR Inten -- 14.8632 48.8971 21.0568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.07 0.00 -0.00 0.00 -0.02 -0.08 0.03 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 11 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.03 -0.00 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 6 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 24 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.00 -0.00 -0.00 0.00 -0.07 0.06 -0.00 0.00 0.00 26 1 0.00 -0.00 -0.00 0.00 -0.02 0.01 0.00 -0.00 -0.00 27 1 -0.00 -0.00 0.00 0.13 0.18 -0.67 0.00 0.00 -0.00 28 1 -0.00 0.00 -0.00 -0.18 0.67 -0.10 0.00 -0.00 0.00 29 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 30 1 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.02 31 1 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.01 32 1 0.18 -0.30 0.88 -0.00 0.00 -0.00 -0.06 0.09 -0.29 33 1 0.08 0.31 -0.04 0.00 0.00 0.00 0.24 0.91 -0.07 34 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 35 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 36 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 37 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 94 95 96 A A A Frequencies -- 3136.4173 3163.7078 3167.6228 Red. masses -- 1.1009 1.0877 1.0931 Frc consts -- 6.3806 6.4141 6.4621 IR Inten -- 28.0932 15.5624 25.9284 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 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 7 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.05 -0.07 0.01 8 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.55 0.81 -0.14 9 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.09 -0.00 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 13 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 14 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 0.00 0.00 -0.02 0.02 0.03 0.00 -0.00 -0.00 21 6 -0.00 -0.00 -0.00 -0.03 -0.05 -0.05 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.41 0.52 0.57 -0.00 -0.00 -0.00 23 1 0.00 -0.00 -0.00 0.25 -0.26 -0.31 -0.00 0.00 0.00 24 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.08 0.02 0.03 0.00 0.00 -0.00 0.00 0.00 0.00 26 1 0.91 -0.14 -0.22 -0.00 0.00 0.00 -0.00 0.00 0.00 27 1 0.03 0.07 -0.20 -0.00 -0.00 -0.00 0.00 0.00 -0.00 28 1 0.04 -0.21 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 29 1 0.02 0.02 0.02 0.01 0.02 0.02 0.00 0.00 0.00 30 1 0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 33 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 34 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 36 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 97 98 99 A A A Frequencies -- 3178.9354 3180.3933 3182.0164 Red. masses -- 1.0904 1.0901 1.0920 Frc consts -- 6.4921 6.4968 6.5143 IR Inten -- 12.2688 30.0993 2.9413 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 6 -0.04 -0.08 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 1 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 12 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 -0.11 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 0.41 0.90 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.00 15 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 0.00 0.03 -0.04 -0.04 -0.02 0.03 0.03 18 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 19 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.00 0.00 0.00 0.02 -0.02 -0.03 0.03 -0.03 -0.04 21 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.02 -0.02 -0.02 22 1 -0.00 -0.00 -0.00 0.14 0.18 0.20 0.17 0.22 0.24 23 1 0.00 -0.00 -0.00 -0.27 0.28 0.33 -0.37 0.39 0.46 24 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 1 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 27 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 28 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 29 1 0.00 0.01 0.01 -0.10 -0.14 -0.15 0.09 0.12 0.12 30 1 0.02 -0.02 -0.02 -0.39 0.43 0.50 0.28 -0.32 -0.37 31 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 0.01 0.03 -0.00 0.01 0.02 -0.00 -0.00 -0.02 0.00 34 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 36 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 100 101 102 A A A Frequencies -- 3205.7276 3218.8152 3222.2377 Red. masses -- 1.0918 1.0920 1.0925 Frc consts -- 6.6108 6.6662 6.6830 IR Inten -- 10.9790 0.1780 1.2307 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 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 4 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.05 -0.07 0.01 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.04 -0.08 -0.00 -0.00 0.00 -0.00 7 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 8 1 0.00 -0.00 0.00 -0.05 0.07 -0.01 0.01 -0.01 0.00 9 1 0.00 0.00 0.00 0.43 0.90 0.01 -0.00 -0.00 0.00 10 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.56 0.80 -0.14 14 1 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.06 0.12 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 17 6 0.02 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.04 -0.05 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 1 -0.01 -0.01 -0.01 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 24 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 26 1 -0.02 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 1 -0.00 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 1 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 1 0.44 0.58 0.62 -0.00 -0.00 -0.00 0.00 0.00 0.00 30 1 -0.15 0.16 0.19 -0.00 0.00 0.00 0.00 -0.00 -0.00 31 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 34 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 36 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 103 104 105 A A A Frequencies -- 3305.6942 3788.2021 3812.8938 Red. masses -- 1.0934 1.0669 1.0672 Frc consts -- 7.0397 9.0207 9.1414 IR Inten -- 3.9631 2.8194 3.8972 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 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 11 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.04 -0.05 -0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 1 0.00 0.01 0.01 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 24 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 31 1 0.42 0.62 0.66 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 34 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 0.03 0.02 35 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.76 -0.54 -0.35 36 8 0.00 0.00 0.00 -0.06 0.00 -0.01 0.00 -0.00 0.00 37 1 -0.00 -0.00 0.00 0.99 -0.04 0.14 -0.01 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 8 and mass 15.99491 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 8 and mass 15.99491 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 8 and mass 15.99491 Atom 37 has atomic number 1 and mass 1.00783 Molecular mass: 290.10285 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1531.626311 18516.288613 18957.646396 X 0.999994 0.002103 0.002859 Y -0.002291 0.997704 0.067688 Z -0.002710 -0.067694 0.997702 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05655 0.00468 0.00457 Rotational constants (GHZ): 1.17832 0.09747 0.09520 1 imaginary frequencies ignored. Zero-point vibrational energy 746185.7 (Joules/Mol) 178.34267 (Kcal/Mol) Warning -- explicit consideration of 31 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 35.77 49.12 52.96 78.32 95.67 (Kelvin) 107.55 139.37 159.47 191.96 237.12 245.99 259.64 270.49 284.17 299.49 354.14 367.76 383.91 403.60 429.63 540.80 561.34 588.00 606.19 613.68 618.40 699.87 736.14 769.58 781.05 794.03 926.16 935.90 946.46 986.41 1023.74 1031.57 1074.08 1099.87 1128.50 1173.58 1181.85 1215.64 1217.46 1246.69 1252.39 1290.07 1343.36 1370.85 1397.78 1425.65 1476.27 1479.09 1488.69 1495.78 1509.13 1538.46 1609.59 1623.04 1635.69 1681.46 1718.32 1726.79 1727.33 1746.35 1751.28 1760.64 1810.82 1846.52 1914.23 1925.77 1927.96 1935.17 1952.07 2033.11 2073.93 2092.57 2114.21 2121.35 2136.09 2153.80 2171.34 2191.54 2225.44 2314.12 2335.62 2345.50 2362.06 4339.38 4369.53 4427.03 4458.94 4512.60 4551.87 4557.50 4573.78 4575.88 4578.21 4612.33 4631.16 4636.08 4756.16 5450.38 5485.90 Zero-point correction= 0.284207 (Hartree/Particle) Thermal correction to Energy= 0.304988 Thermal correction to Enthalpy= 0.305933 Thermal correction to Gibbs Free Energy= 0.233107 Sum of electronic and zero-point Energies= -1012.089306 Sum of electronic and thermal Energies= -1012.068525 Sum of electronic and thermal Enthalpies= -1012.067580 Sum of electronic and thermal Free Energies= -1012.140406 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 191.383 77.329 153.275 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.893 Rotational 0.889 2.981 34.641 Vibrational 189.606 71.368 75.742 Vibration 1 0.593 1.985 6.203 Vibration 2 0.594 1.983 5.573 Vibration 3 0.594 1.982 5.424 Vibration 4 0.596 1.976 4.649 Vibration 5 0.598 1.970 4.255 Vibration 6 0.599 1.966 4.024 Vibration 7 0.603 1.951 3.516 Vibration 8 0.607 1.940 3.254 Vibration 9 0.613 1.920 2.896 Vibration 10 0.623 1.886 2.494 Vibration 11 0.626 1.878 2.425 Vibration 12 0.629 1.866 2.324 Vibration 13 0.633 1.856 2.247 Vibration 14 0.637 1.843 2.156 Vibration 15 0.641 1.828 2.060 Vibration 16 0.661 1.769 1.758 Vibration 17 0.666 1.753 1.692 Vibration 18 0.672 1.734 1.617 Vibration 19 0.680 1.710 1.531 Vibration 20 0.692 1.676 1.425 Vibration 21 0.747 1.522 1.056 Vibration 22 0.758 1.491 1.000 Vibration 23 0.773 1.451 0.931 Vibration 24 0.784 1.424 0.887 Vibration 25 0.788 1.413 0.870 Vibration 26 0.791 1.405 0.859 Vibration 27 0.842 1.280 0.693 Vibration 28 0.867 1.224 0.630 Vibration 29 0.890 1.173 0.576 Vibration 30 0.898 1.155 0.559 Vibration 31 0.907 1.136 0.540 Q Log10(Q) Ln(Q) Total Bot 0.600383-107 -107.221572 -246.886793 Total V=0 0.319538D+24 23.504522 54.121162 Vib (Bot) 0.372439-122 -122.428945 -281.903063 Vib (Bot) 1 0.833135D+01 0.920716 2.120026 Vib (Bot) 2 0.606266D+01 0.782663 1.802149 Vib (Bot) 3 0.562227D+01 0.749912 1.726735 Vib (Bot) 4 0.379591D+01 0.579316 1.333925 Vib (Bot) 5 0.310305D+01 0.491789 1.132386 Vib (Bot) 6 0.275717D+01 0.440464 1.014205 Vib (Bot) 7 0.211995D+01 0.326325 0.751392 Vib (Bot) 8 0.184751D+01 0.266586 0.613838 Vib (Bot) 9 0.152664D+01 0.183738 0.423072 Vib (Bot) 10 0.122487D+01 0.088090 0.202835 Vib (Bot) 11 0.117836D+01 0.071277 0.164122 Vib (Bot) 12 0.111280D+01 0.046417 0.106880 Vib (Bot) 13 0.106534D+01 0.027489 0.063296 Vib (Bot) 14 0.101052D+01 0.004547 0.010469 Vib (Bot) 15 0.954874D+00 -0.020054 -0.046176 Vib (Bot) 16 0.794359D+00 -0.099983 -0.230220 Vib (Bot) 17 0.761506D+00 -0.118326 -0.272457 Vib (Bot) 18 0.725447D+00 -0.139394 -0.320967 Vib (Bot) 19 0.685201D+00 -0.164182 -0.378044 Vib (Bot) 20 0.637382D+00 -0.195600 -0.450386 Vib (Bot) 21 0.482405D+00 -0.316588 -0.728972 Vib (Bot) 22 0.460112D+00 -0.337137 -0.776286 Vib (Bot) 23 0.433336D+00 -0.363175 -0.836242 Vib (Bot) 24 0.416339D+00 -0.380553 -0.876257 Vib (Bot) 25 0.409610D+00 -0.387629 -0.892550 Vib (Bot) 26 0.405445D+00 -0.392068 -0.902771 Vib (Bot) 27 0.341916D+00 -0.466081 -1.073190 Vib (Bot) 28 0.317894D+00 -0.497717 -1.146037 Vib (Bot) 29 0.297632D+00 -0.526320 -1.211897 Vib (Bot) 30 0.291067D+00 -0.536007 -1.234203 Vib (Bot) 31 0.283848D+00 -0.546914 -1.259316 Vib (V=0) 0.198221D+09 8.297149 19.104891 Vib (V=0) 1 0.884634D+01 0.946764 2.180004 Vib (V=0) 2 0.658324D+01 0.818440 1.884528 Vib (V=0) 3 0.614446D+01 0.788484 1.815551 Vib (V=0) 4 0.432870D+01 0.636358 1.465268 Vib (V=0) 5 0.364308D+01 0.561468 1.292829 Vib (V=0) 6 0.330214D+01 0.518795 1.194571 Vib (V=0) 7 0.267811D+01 0.427829 0.985113 Vib (V=0) 8 0.241397D+01 0.382732 0.881273 Vib (V=0) 9 0.210644D+01 0.323549 0.744998 Vib (V=0) 10 0.182299D+01 0.260785 0.600479 Vib (V=0) 11 0.178005D+01 0.250432 0.576641 Vib (V=0) 12 0.171997D+01 0.235521 0.542307 Vib (V=0) 13 0.167684D+01 0.224492 0.516911 Vib (V=0) 14 0.162746D+01 0.211510 0.487019 Vib (V=0) 15 0.157786D+01 0.198069 0.456070 Vib (V=0) 16 0.143862D+01 0.157946 0.363684 Vib (V=0) 17 0.141098D+01 0.149522 0.344287 Vib (V=0) 18 0.138106D+01 0.140214 0.322854 Vib (V=0) 19 0.134823D+01 0.129765 0.298795 Vib (V=0) 20 0.131010D+01 0.117303 0.270101 Vib (V=0) 21 0.119478D+01 0.077287 0.177959 Vib (V=0) 22 0.117949D+01 0.071693 0.165080 Vib (V=0) 23 0.116165D+01 0.065075 0.149841 Vib (V=0) 24 0.115064D+01 0.060941 0.140322 Vib (V=0) 25 0.114636D+01 0.059321 0.136591 Vib (V=0) 26 0.114373D+01 0.058323 0.134293 Vib (V=0) 27 0.110573D+01 0.043648 0.100504 Vib (V=0) 28 0.109250D+01 0.038422 0.088469 Vib (V=0) 29 0.108188D+01 0.034179 0.078701 Vib (V=0) 30 0.107855D+01 0.032840 0.075617 Vib (V=0) 31 0.107495D+01 0.031389 0.072276 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.194215D+09 8.288282 19.084474 Rotational 0.830025D+07 6.919091 15.931796 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003354 -0.000000990 0.000005016 2 6 0.000000323 -0.000003474 -0.000002156 3 6 -0.000004168 0.000006511 0.000001538 4 6 -0.000000690 0.000003139 -0.000006010 5 6 -0.000006797 0.000001527 -0.000190037 6 6 -0.000003891 -0.000002571 -0.000007183 7 6 -0.000005177 -0.000000987 0.000004330 8 1 -0.000001200 -0.000000264 -0.000003658 9 1 -0.000001623 -0.000003162 -0.000000835 10 7 -0.000001840 0.000000516 0.000178107 11 8 0.000004391 0.000008888 0.000012170 12 8 -0.000011404 -0.000005603 0.000011086 13 1 -0.000004704 0.000004131 0.000000318 14 1 -0.000003555 0.000003639 0.000000752 15 6 0.000009767 0.000001062 -0.000002101 16 6 -0.000001798 0.000003225 -0.000000074 17 6 -0.000008177 0.000002756 -0.000001150 18 6 0.000003381 -0.000000812 0.000000676 19 6 -0.000003440 0.000001139 0.000001467 20 6 0.000003226 -0.000000052 -0.000000126 21 6 0.000013968 -0.000003837 0.000001128 22 1 0.000007095 -0.000002151 0.000000240 23 1 0.000006658 -0.000001959 0.000000389 24 8 0.000015086 -0.000003658 -0.000003066 25 6 -0.000001577 -0.000000176 0.000000768 26 1 0.000002611 0.000000093 -0.000000166 27 1 0.000002404 -0.000001038 0.000001254 28 1 0.000002684 0.000000179 -0.000000384 29 1 -0.000000542 0.000000354 -0.000000170 30 1 -0.000002349 0.000000603 0.000000178 31 1 0.000000813 -0.000005766 -0.000002566 32 1 0.000000193 0.000000632 -0.000003200 33 1 -0.000002383 0.000001999 0.000000441 34 8 0.000003928 0.000007187 -0.000009107 35 1 0.000000310 -0.000013621 0.000007267 36 8 -0.000009345 0.000001347 0.000004210 37 1 0.000001173 0.000001194 0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190037 RMS 0.000025145 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000201515 RMS 0.000014762 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02542 0.00101 0.00124 0.00208 0.00290 Eigenvalues --- 0.00373 0.00453 0.00649 0.01244 0.01539 Eigenvalues --- 0.01637 0.01658 0.01709 0.01720 0.01741 Eigenvalues --- 0.01800 0.01936 0.01955 0.02120 0.02179 Eigenvalues --- 0.02431 0.02441 0.02478 0.02531 0.02665 Eigenvalues --- 0.02816 0.02830 0.02872 0.03045 0.03166 Eigenvalues --- 0.03543 0.03805 0.04564 0.05465 0.06376 Eigenvalues --- 0.06704 0.07476 0.08188 0.08524 0.08561 Eigenvalues --- 0.10458 0.10841 0.10922 0.11134 0.11588 Eigenvalues --- 0.11675 0.11864 0.11965 0.12108 0.12570 Eigenvalues --- 0.12740 0.12798 0.14818 0.17169 0.17753 Eigenvalues --- 0.17981 0.18244 0.18648 0.19251 0.19486 Eigenvalues --- 0.19539 0.19981 0.20797 0.21637 0.22254 Eigenvalues --- 0.22453 0.24200 0.27270 0.28058 0.28932 Eigenvalues --- 0.31462 0.32293 0.32406 0.32778 0.33067 Eigenvalues --- 0.33481 0.33855 0.34181 0.34324 0.35323 Eigenvalues --- 0.35440 0.35521 0.35773 0.35844 0.36251 Eigenvalues --- 0.36367 0.36603 0.36770 0.37505 0.38771 Eigenvalues --- 0.39168 0.40574 0.41500 0.43837 0.44586 Eigenvalues --- 0.45398 0.45659 0.45866 0.48387 0.50736 Eigenvalues --- 0.51521 0.52032 0.52184 0.52342 0.73274 Eigenvectors required to have negative eigenvalues: R20 R21 D12 D16 D8 1 -0.57411 0.54092 -0.20457 -0.20324 -0.19936 D50 D49 R37 D47 D7 1 0.19742 0.18117 0.16026 -0.15743 0.14578 Angle between quadratic step and forces= 81.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119923 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85036 -0.00000 0.00000 0.00001 0.00001 2.85037 R2 2.85375 0.00000 0.00000 0.00002 0.00002 2.85377 R3 2.06636 -0.00000 0.00000 0.00000 0.00000 2.06636 R4 2.05752 -0.00000 0.00000 0.00001 0.00001 2.05753 R5 2.64375 0.00000 0.00000 -0.00000 -0.00000 2.64375 R6 2.64948 0.00000 0.00000 -0.00001 -0.00001 2.64947 R7 2.62064 -0.00000 0.00000 0.00002 0.00002 2.62066 R8 2.04699 0.00000 0.00000 0.00000 0.00000 2.04699 R9 2.62764 0.00001 0.00000 -0.00006 -0.00006 2.62758 R10 2.04118 -0.00000 0.00000 0.00000 0.00000 2.04118 R11 2.63252 0.00001 0.00000 -0.00005 -0.00005 2.63247 R12 2.75669 0.00020 0.00000 0.00081 0.00081 2.75750 R13 2.61666 -0.00000 0.00000 0.00002 0.00002 2.61668 R14 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R15 2.04799 0.00000 0.00000 0.00001 0.00001 2.04800 R16 2.32655 0.00002 0.00000 -0.00005 -0.00005 2.32651 R17 2.32640 0.00001 0.00000 -0.00005 -0.00005 2.32635 R18 2.78010 -0.00000 0.00000 0.00003 0.00003 2.78014 R19 2.02083 0.00001 0.00000 0.00001 0.00001 2.02084 R20 3.90482 -0.00000 0.00000 -0.00021 -0.00021 3.90461 R21 3.93236 -0.00000 0.00000 -0.00047 -0.00047 3.93189 R22 2.63425 0.00000 0.00000 0.00000 0.00000 2.63426 R23 2.65179 -0.00000 0.00000 -0.00002 -0.00002 2.65177 R24 2.63570 -0.00000 0.00000 0.00000 0.00000 2.63570 R25 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R26 2.63404 0.00000 0.00000 -0.00000 -0.00000 2.63404 R27 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R28 2.64470 0.00000 0.00000 -0.00001 -0.00001 2.64469 R29 2.58279 0.00000 0.00000 0.00003 0.00003 2.58282 R30 2.61369 0.00000 0.00000 0.00001 0.00001 2.61370 R31 2.04755 0.00000 0.00000 0.00000 0.00000 2.04756 R32 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04863 R33 2.69640 -0.00000 0.00000 -0.00001 -0.00001 2.69638 R34 2.05495 0.00000 0.00000 0.00000 0.00000 2.05496 R35 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R36 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R37 4.20241 -0.00001 0.00000 -0.00073 -0.00073 4.20168 R38 1.82342 0.00000 0.00000 0.00003 0.00003 1.82346 R39 1.82623 -0.00000 0.00000 -0.00000 -0.00000 1.82623 A1 1.99237 0.00000 0.00000 0.00004 0.00004 1.99241 A2 1.89291 0.00000 0.00000 0.00006 0.00006 1.89297 A3 1.90535 -0.00000 0.00000 -0.00003 -0.00003 1.90533 A4 1.88384 0.00000 0.00000 0.00006 0.00006 1.88390 A5 1.90159 -0.00000 0.00000 -0.00006 -0.00006 1.90152 A6 1.88497 -0.00000 0.00000 -0.00008 -0.00008 1.88489 A7 2.10475 0.00000 0.00000 0.00001 0.00001 2.10475 A8 2.10750 -0.00000 0.00000 -0.00002 -0.00002 2.10747 A9 2.07076 0.00000 0.00000 0.00002 0.00002 2.07078 A10 2.11596 0.00000 0.00000 -0.00001 -0.00001 2.11596 A11 2.08773 0.00000 0.00000 0.00001 0.00001 2.08774 A12 2.07948 -0.00000 0.00000 -0.00000 -0.00000 2.07948 A13 2.07149 0.00000 0.00000 -0.00006 -0.00006 2.07143 A14 2.11507 -0.00000 0.00000 0.00003 0.00003 2.11510 A15 2.09662 -0.00000 0.00000 0.00003 0.00003 2.09665 A16 2.12132 -0.00000 0.00000 0.00011 0.00011 2.12142 A17 2.07986 0.00000 0.00000 -0.00006 -0.00006 2.07980 A18 2.08201 0.00000 0.00000 -0.00005 -0.00005 2.08196 A19 2.07589 0.00000 0.00000 -0.00006 -0.00006 2.07583 A20 2.09297 -0.00000 0.00000 0.00003 0.00003 2.09300 A21 2.11431 -0.00000 0.00000 0.00004 0.00004 2.11435 A22 2.11094 0.00000 0.00000 0.00000 0.00000 2.11094 A23 2.06392 -0.00000 0.00000 -0.00011 -0.00011 2.06381 A24 2.10833 0.00000 0.00000 0.00010 0.00010 2.10843 A25 2.06733 0.00000 0.00000 -0.00004 -0.00004 2.06729 A26 2.06665 0.00000 0.00000 -0.00004 -0.00004 2.06661 A27 2.14921 -0.00001 0.00000 0.00009 0.00009 2.14929 A28 2.12882 -0.00000 0.00000 -0.00008 -0.00008 2.12873 A29 2.09447 0.00000 0.00000 0.00006 0.00006 2.09454 A30 1.60721 0.00000 0.00000 -0.00016 -0.00016 1.60705 A31 1.64133 0.00000 0.00000 0.00010 0.00010 1.64142 A32 2.05980 -0.00000 0.00000 0.00002 0.00002 2.05982 A33 1.65294 -0.00000 0.00000 -0.00006 -0.00006 1.65288 A34 1.60249 0.00000 0.00000 0.00011 0.00011 1.60260 A35 1.46197 -0.00000 0.00000 0.00020 0.00020 1.46217 A36 2.14152 -0.00000 0.00000 -0.00000 -0.00000 2.14152 A37 2.09032 0.00000 0.00000 0.00001 0.00001 2.09033 A38 2.05135 -0.00000 0.00000 -0.00001 -0.00001 2.05134 A39 2.12490 0.00000 0.00000 0.00001 0.00001 2.12491 A40 2.09649 -0.00000 0.00000 -0.00000 -0.00000 2.09649 A41 2.06179 0.00000 0.00000 -0.00000 -0.00000 2.06178 A42 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A43 2.08019 -0.00000 0.00000 0.00000 0.00000 2.08019 A44 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A45 2.08261 -0.00000 0.00000 -0.00001 -0.00001 2.08260 A46 2.17567 -0.00000 0.00000 -0.00000 -0.00000 2.17567 A47 2.02491 0.00000 0.00000 0.00001 0.00001 2.02492 A48 2.09723 0.00000 0.00000 0.00000 0.00000 2.09724 A49 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 A50 2.11004 -0.00000 0.00000 -0.00001 -0.00001 2.11004 A51 2.12060 -0.00000 0.00000 0.00001 0.00001 2.12061 A52 2.08214 0.00000 0.00000 0.00001 0.00001 2.08215 A53 2.08044 0.00000 0.00000 -0.00002 -0.00002 2.08043 A54 2.06313 -0.00000 0.00000 -0.00002 -0.00002 2.06311 A55 1.84800 0.00000 0.00000 0.00001 0.00001 1.84801 A56 1.94089 -0.00000 0.00000 -0.00001 -0.00001 1.94088 A57 1.94071 -0.00000 0.00000 0.00001 0.00001 1.94073 A58 1.91040 -0.00000 0.00000 0.00000 0.00000 1.91040 A59 1.91050 0.00000 0.00000 -0.00001 -0.00001 1.91049 A60 1.91216 0.00000 0.00000 -0.00001 -0.00001 1.91215 A61 1.77753 -0.00000 0.00000 0.00001 0.00001 1.77754 A62 1.78783 0.00000 0.00000 0.00004 0.00004 1.78787 A63 1.53910 -0.00000 0.00000 0.00004 0.00004 1.53914 A64 3.24854 0.00000 0.00000 -0.00006 -0.00006 3.24848 A65 2.94014 -0.00000 0.00000 -0.00000 -0.00000 2.94014 D1 2.20631 -0.00000 0.00000 -0.00036 -0.00036 2.20595 D2 -0.95601 -0.00000 0.00000 -0.00036 -0.00036 -0.95637 D3 -1.97615 0.00000 0.00000 -0.00021 -0.00021 -1.97637 D4 1.14471 0.00000 0.00000 -0.00021 -0.00021 1.14450 D5 0.07367 0.00000 0.00000 -0.00029 -0.00029 0.07338 D6 -3.08865 -0.00000 0.00000 -0.00029 -0.00029 -3.08893 D7 -3.03951 -0.00000 0.00000 0.00038 0.00038 -3.03913 D8 0.08692 -0.00000 0.00000 0.00043 0.00043 0.08735 D9 1.55306 -0.00000 0.00000 0.00057 0.00057 1.55363 D10 -1.38708 0.00000 0.00000 0.00057 0.00057 -1.38651 D11 1.13789 -0.00000 0.00000 0.00024 0.00024 1.13813 D12 -2.01886 -0.00000 0.00000 0.00028 0.00028 -2.01858 D13 -0.55272 -0.00000 0.00000 0.00042 0.00042 -0.55230 D14 2.79032 0.00000 0.00000 0.00042 0.00042 2.79075 D15 -0.90482 -0.00000 0.00000 0.00033 0.00033 -0.90448 D16 2.22162 -0.00000 0.00000 0.00038 0.00038 2.22199 D17 -2.59542 -0.00000 0.00000 0.00051 0.00051 -2.59491 D18 0.74762 0.00000 0.00000 0.00052 0.00052 0.74814 D19 3.12305 0.00000 0.00000 0.00005 0.00005 3.12309 D20 -0.02134 -0.00000 0.00000 0.00001 0.00001 -0.02133 D21 0.00175 0.00000 0.00000 0.00004 0.00004 0.00179 D22 3.14055 0.00000 0.00000 0.00001 0.00001 3.14056 D23 -3.12528 -0.00000 0.00000 -0.00012 -0.00012 -3.12541 D24 0.01366 -0.00000 0.00000 -0.00013 -0.00013 0.01353 D25 -0.00402 -0.00000 0.00000 -0.00012 -0.00012 -0.00414 D26 3.13492 -0.00000 0.00000 -0.00012 -0.00012 3.13480 D27 0.00127 0.00000 0.00000 0.00004 0.00004 0.00131 D28 3.13923 -0.00000 0.00000 -0.00001 -0.00001 3.13923 D29 -3.13754 0.00000 0.00000 0.00008 0.00008 -3.13747 D30 0.00042 0.00000 0.00000 0.00003 0.00003 0.00045 D31 -0.00214 -0.00000 0.00000 -0.00006 -0.00006 -0.00220 D32 3.13973 -0.00000 0.00000 -0.00005 -0.00005 3.13969 D33 -3.14015 0.00000 0.00000 -0.00001 -0.00001 -3.14016 D34 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D35 -0.00006 -0.00000 0.00000 -0.00002 -0.00002 -0.00008 D36 -3.13803 0.00000 0.00000 0.00003 0.00003 -3.13800 D37 3.14124 -0.00000 0.00000 -0.00003 -0.00003 3.14122 D38 0.00328 0.00000 0.00000 0.00002 0.00002 0.00330 D39 -0.00367 0.00000 0.00000 0.00086 0.00086 -0.00281 D40 3.13798 0.00000 0.00000 0.00086 0.00086 3.13884 D41 3.13820 0.00000 0.00000 0.00087 0.00087 3.13907 D42 -0.00334 0.00000 0.00000 0.00087 0.00087 -0.00246 D43 0.00319 0.00000 0.00000 0.00011 0.00011 0.00330 D44 -3.13568 0.00000 0.00000 0.00011 0.00011 -3.13557 D45 3.14111 0.00000 0.00000 0.00006 0.00006 3.14117 D46 0.00224 0.00000 0.00000 0.00006 0.00006 0.00230 D47 -0.01504 -0.00001 0.00000 -0.00139 -0.00139 -0.01642 D48 3.12792 -0.00001 0.00000 -0.00140 -0.00140 3.12652 D49 3.14143 -0.00001 0.00000 -0.00143 -0.00143 3.14000 D50 0.00120 -0.00001 0.00000 -0.00144 -0.00144 -0.00025 D51 1.65035 -0.00001 0.00000 -0.00162 -0.00162 1.64873 D52 -1.48988 -0.00001 0.00000 -0.00164 -0.00164 -1.49152 D53 -1.68892 -0.00001 0.00000 -0.00156 -0.00156 -1.69049 D54 1.45403 -0.00001 0.00000 -0.00158 -0.00158 1.45246 D55 2.85393 0.00001 0.00000 0.00681 0.00681 2.86074 D56 0.71904 0.00001 0.00000 0.00692 0.00692 0.72596 D57 -1.33555 0.00001 0.00000 0.00688 0.00688 -1.32867 D58 1.01301 0.00000 0.00000 -0.00005 -0.00005 1.01295 D59 -3.13685 0.00000 0.00000 -0.00012 -0.00012 -3.13697 D60 -3.13449 0.00000 0.00000 0.00009 0.00009 -3.13439 D61 0.00236 0.00000 0.00000 -0.00002 -0.00002 0.00234 D62 0.00577 0.00000 0.00000 0.00011 0.00011 0.00588 D63 -3.14056 -0.00000 0.00000 -0.00001 -0.00001 -3.14057 D64 3.13299 -0.00000 0.00000 -0.00012 -0.00012 3.13286 D65 -0.00974 -0.00000 0.00000 -0.00006 -0.00006 -0.00980 D66 -0.00731 -0.00000 0.00000 -0.00014 -0.00014 -0.00745 D67 3.13314 -0.00000 0.00000 -0.00007 -0.00007 3.13307 D68 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D69 3.14012 -0.00000 0.00000 -0.00003 -0.00003 3.14009 D70 -3.13804 0.00000 0.00000 0.00011 0.00011 -3.13793 D71 0.00317 0.00000 0.00000 0.00008 0.00008 0.00326 D72 -0.00226 -0.00000 0.00000 -0.00007 -0.00007 -0.00233 D73 3.14051 -0.00000 0.00000 0.00001 0.00001 3.14052 D74 3.13972 0.00000 0.00000 -0.00005 -0.00005 3.13967 D75 -0.00070 0.00000 0.00000 0.00004 0.00004 -0.00066 D76 0.00074 0.00000 0.00000 0.00005 0.00005 0.00079 D77 -3.13782 0.00000 0.00000 0.00004 0.00004 -3.13778 D78 3.14126 0.00000 0.00000 -0.00003 -0.00003 3.14123 D79 0.00270 0.00000 0.00000 -0.00004 -0.00004 0.00266 D80 0.00230 -0.00000 0.00000 -0.00107 -0.00107 0.00123 D81 -3.13815 -0.00000 0.00000 -0.00099 -0.00099 -3.13914 D82 0.00417 0.00000 0.00000 0.00006 0.00006 0.00423 D83 -3.13628 0.00000 0.00000 -0.00000 -0.00000 -3.13629 D84 -3.14052 0.00000 0.00000 0.00007 0.00007 -3.14045 D85 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D86 3.14066 0.00000 0.00000 0.00095 0.00095 -3.14158 D87 -1.06894 0.00000 0.00000 0.00095 0.00095 -1.06799 D88 1.06705 0.00000 0.00000 0.00095 0.00095 1.06799 D89 -2.10545 -0.00000 0.00000 0.00008 0.00008 -2.10537 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.006743 0.001800 NO RMS Displacement 0.001199 0.001200 YES Predicted change in Energy=-2.078572D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5083 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5101 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,33) 1.0888 -DE/DX = 0.0 ! ! R5 R(2,3) 1.399 -DE/DX = 0.0 ! ! R6 R(2,7) 1.402 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3868 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0832 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3905 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0801 -DE/DX = 0.0 ! ! R11 R(5,6) 1.393 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4592 -DE/DX = 0.0002 ! ! R13 R(6,7) 1.3847 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0804 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0838 -DE/DX = 0.0 ! ! R16 R(10,11) 1.2311 -DE/DX = 0.0 ! ! R17 R(10,12) 1.2311 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4712 -DE/DX = 0.0 ! ! R19 R(15,31) 1.0694 -DE/DX = 0.0 ! ! R20 R(15,34) 2.0662 -DE/DX = 0.0 ! ! R21 R(15,36) 2.0807 -DE/DX = 0.0 ! ! R22 R(16,17) 1.394 -DE/DX = 0.0 ! ! R23 R(16,21) 1.4033 -DE/DX = 0.0 ! ! R24 R(17,18) 1.3948 -DE/DX = 0.0 ! ! R25 R(17,30) 1.0827 -DE/DX = 0.0 ! ! R26 R(18,19) 1.3939 -DE/DX = 0.0 ! ! R27 R(18,29) 1.0809 -DE/DX = 0.0 ! ! R28 R(19,20) 1.3995 -DE/DX = 0.0 ! ! R29 R(19,24) 1.3668 -DE/DX = 0.0 ! ! R30 R(20,21) 1.3831 -DE/DX = 0.0 ! ! R31 R(20,23) 1.0835 -DE/DX = 0.0 ! ! R32 R(21,22) 1.0841 -DE/DX = 0.0 ! ! R33 R(24,25) 1.4269 -DE/DX = 0.0 ! ! R34 R(25,26) 1.0874 -DE/DX = 0.0 ! ! R35 R(25,27) 1.093 -DE/DX = 0.0 ! ! R36 R(25,28) 1.093 -DE/DX = 0.0 ! ! R37 R(31,36) 2.2234 -DE/DX = 0.0 ! ! R38 R(34,35) 0.9649 -DE/DX = 0.0 ! ! R39 R(36,37) 0.9664 -DE/DX = 0.0 ! ! A1 A(2,1,15) 114.1566 -DE/DX = 0.0 ! ! A2 A(2,1,32) 108.4591 -DE/DX = 0.0 ! ! A3 A(2,1,33) 109.1671 -DE/DX = 0.0 ! ! A4 A(15,1,32) 107.9395 -DE/DX = 0.0 ! ! A5 A(15,1,33) 108.9493 -DE/DX = 0.0 ! ! A6 A(32,1,33) 107.996 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5935 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7494 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.6468 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.2354 -DE/DX = 0.0 ! ! A11 A(2,3,14) 119.6188 -DE/DX = 0.0 ! ! A12 A(4,3,14) 119.1456 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.6845 -DE/DX = 0.0 ! ! A14 A(3,4,13) 121.186 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.1292 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.5487 -DE/DX = 0.0 ! ! A17 A(4,5,10) 119.1636 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.2877 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.9362 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.9203 -DE/DX = 0.0 ! ! A21 A(7,6,9) 121.1432 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.948 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.2476 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.8042 -DE/DX = 0.0 ! ! A25 A(5,10,11) 118.4467 -DE/DX = 0.0 ! ! A26 A(5,10,12) 118.4078 -DE/DX = 0.0 ! ! A27 A(11,10,12) 123.1454 -DE/DX = 0.0 ! ! A28 A(1,15,16) 121.9673 -DE/DX = 0.0 ! ! A29 A(1,15,31) 120.0081 -DE/DX = 0.0 ! ! A30 A(1,15,34) 92.0775 -DE/DX = 0.0 ! ! A31 A(1,15,36) 94.0467 -DE/DX = 0.0 ! ! A32 A(16,15,31) 118.0192 -DE/DX = 0.0 ! ! A33 A(16,15,34) 94.7029 -DE/DX = 0.0 ! ! A34 A(16,15,36) 91.8224 -DE/DX = 0.0 ! ! A35 A(31,15,34) 83.7763 -DE/DX = 0.0 ! ! A36 A(15,16,17) 122.6998 -DE/DX = 0.0 ! ! A37 A(15,16,21) 119.7672 -DE/DX = 0.0 ! ! A38 A(17,16,21) 117.533 -DE/DX = 0.0 ! ! A39 A(16,17,18) 121.7482 -DE/DX = 0.0 ! ! A40 A(16,17,30) 120.1198 -DE/DX = 0.0 ! ! A41 A(18,17,30) 118.1314 -DE/DX = 0.0 ! ! A42 A(17,18,19) 119.7288 -DE/DX = 0.0 ! ! A43 A(17,18,29) 119.1862 -DE/DX = 0.0 ! ! A44 A(19,18,29) 121.085 -DE/DX = 0.0 ! ! A45 A(18,19,20) 119.3241 -DE/DX = 0.0 ! ! A46 A(18,19,24) 124.6567 -DE/DX = 0.0 ! ! A47 A(20,19,24) 116.0192 -DE/DX = 0.0 ! ! A48 A(19,20,21) 120.1628 -DE/DX = 0.0 ! ! A49 A(19,20,23) 118.9408 -DE/DX = 0.0 ! ! A50 A(21,20,23) 120.8962 -DE/DX = 0.0 ! ! A51 A(16,21,20) 121.5019 -DE/DX = 0.0 ! ! A52 A(16,21,22) 119.2984 -DE/DX = 0.0 ! ! A53 A(20,21,22) 119.1997 -DE/DX = 0.0 ! ! A54 A(19,24,25) 118.2078 -DE/DX = 0.0 ! ! A55 A(24,25,26) 105.8831 -DE/DX = 0.0 ! ! A56 A(24,25,27) 111.2042 -DE/DX = 0.0 ! ! A57 A(24,25,28) 111.1954 -DE/DX = 0.0 ! ! A58 A(26,25,27) 109.458 -DE/DX = 0.0 ! ! A59 A(26,25,28) 109.4628 -DE/DX = 0.0 ! ! A60 A(27,25,28) 109.5583 -DE/DX = 0.0 ! ! A61 A(15,34,35) 101.8458 -DE/DX = 0.0 ! ! A62 A(15,36,37) 102.4374 -DE/DX = 0.0 ! ! A63 A(31,36,37) 88.1864 -DE/DX = 0.0 ! ! A64 L(34,15,36,1,-1) 186.1242 -DE/DX = 0.0 ! ! A65 L(34,15,36,1,-2) 168.4576 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 126.3914 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) -54.796 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) -113.2375 -DE/DX = 0.0 ! ! D4 D(32,1,2,7) 65.5751 -DE/DX = 0.0 ! ! D5 D(33,1,2,3) 4.2045 -DE/DX = 0.0 ! ! D6 D(33,1,2,7) -176.9829 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -174.1292 -DE/DX = 0.0 ! ! D8 D(2,1,15,31) 5.0047 -DE/DX = 0.0 ! ! D9 D(2,1,15,34) 89.0164 -DE/DX = 0.0 ! ! D10 D(2,1,15,36) -79.4412 -DE/DX = 0.0 ! ! D11 D(32,1,15,16) 65.2099 -DE/DX = 0.0 ! ! D12 D(32,1,15,31) -115.6562 -DE/DX = 0.0 ! ! D13 D(32,1,15,34) -31.6444 -DE/DX = 0.0 ! ! D14 D(32,1,15,36) 159.898 -DE/DX = 0.0 ! ! D15 D(33,1,15,16) -51.823 -DE/DX = 0.0 ! ! D16 D(33,1,15,31) 127.3109 -DE/DX = 0.0 ! ! D17 D(33,1,15,34) -148.6774 -DE/DX = 0.0 ! ! D18 D(33,1,15,36) 42.865 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 178.94 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) -1.2221 -DE/DX = 0.0 ! ! D21 D(7,2,3,4) 0.1028 -DE/DX = 0.0 ! ! D22 D(7,2,3,14) 179.9408 -DE/DX = 0.0 ! ! D23 D(1,2,7,6) -179.0726 -DE/DX = 0.0 ! ! D24 D(1,2,7,8) 0.7754 -DE/DX = 0.0 ! ! D25 D(3,2,7,6) -0.2373 -DE/DX = 0.0 ! ! D26 D(3,2,7,8) 179.6107 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) 0.075 -DE/DX = 0.0 ! ! D28 D(2,3,4,13) 179.8644 -DE/DX = 0.0 ! ! D29 D(14,3,4,5) -179.7637 -DE/DX = 0.0 ! ! D30 D(14,3,4,13) 0.0257 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -0.1262 -DE/DX = 0.0 ! ! D32 D(3,4,5,10) 179.8908 -DE/DX = 0.0 ! ! D33 D(13,4,5,6) -179.9178 -DE/DX = 0.0 ! ! D34 D(13,4,5,10) 0.0991 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) -0.0045 -DE/DX = 0.0 ! ! D36 D(4,5,6,9) -179.7939 -DE/DX = 0.0 ! ! D37 D(10,5,6,7) 179.9785 -DE/DX = 0.0 ! ! D38 D(10,5,6,9) 0.1892 -DE/DX = 0.0 ! ! D39 D(4,5,10,11) -0.1608 -DE/DX = 0.0 ! ! D40 D(4,5,10,12) 179.8424 -DE/DX = 0.0 ! ! D41 D(6,5,10,11) 179.8557 -DE/DX = 0.0 ! ! D42 D(6,5,10,12) -0.1411 -DE/DX = 0.0 ! ! D43 D(5,6,7,2) 0.1891 -DE/DX = 0.0 ! ! D44 D(5,6,7,8) -179.6549 -DE/DX = 0.0 ! ! D45 D(9,6,7,2) 179.9758 -DE/DX = 0.0 ! ! D46 D(9,6,7,8) 0.1317 -DE/DX = 0.0 ! ! D47 D(1,15,16,17) -0.9411 -DE/DX = 0.0 ! ! D48 D(1,15,16,21) 179.1363 -DE/DX = 0.0 ! ! D49 D(31,15,16,17) 179.9085 -DE/DX = 0.0 ! ! D50 D(31,15,16,21) -0.0141 -DE/DX = 0.0 ! ! D51 D(34,15,16,17) 94.4651 -DE/DX = 0.0 ! ! D52 D(34,15,16,21) -85.4575 -DE/DX = 0.0 ! ! D53 D(36,15,16,17) -96.8578 -DE/DX = 0.0 ! ! D54 D(36,15,16,21) 83.2196 -DE/DX = 0.0 ! ! D55 D(1,15,34,35) 163.9082 -DE/DX = 0.0 ! ! D56 D(16,15,34,35) 41.5944 -DE/DX = 0.0 ! ! D57 D(31,15,34,35) -76.1273 -DE/DX = 0.0 ! ! D58 D(1,15,36,37) 58.0379 -DE/DX = 0.0 ! ! D59 D(16,15,36,37) -179.7349 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -179.5876 -DE/DX = 0.0 ! ! D61 D(15,16,17,30) 0.1343 -DE/DX = 0.0 ! ! D62 D(21,16,17,18) 0.3367 -DE/DX = 0.0 ! ! D63 D(21,16,17,30) -179.9415 -DE/DX = 0.0 ! ! D64 D(15,16,21,20) 179.4999 -DE/DX = 0.0 ! ! D65 D(15,16,21,22) -0.5616 -DE/DX = 0.0 ! ! D66 D(17,16,21,20) -0.4267 -DE/DX = 0.0 ! ! D67 D(17,16,21,22) 179.5119 -DE/DX = 0.0 ! ! D68 D(16,17,18,19) -0.0632 -DE/DX = 0.0 ! ! D69 D(16,17,18,29) 179.9138 -DE/DX = 0.0 ! ! D70 D(30,17,18,19) -179.7903 -DE/DX = 0.0 ! ! D71 D(30,17,18,29) 0.1866 -DE/DX = 0.0 ! ! D72 D(17,18,19,20) -0.1335 -DE/DX = 0.0 ! ! D73 D(17,18,19,24) 179.9388 -DE/DX = 0.0 ! ! D74 D(29,18,19,20) 179.8901 -DE/DX = 0.0 ! ! D75 D(29,18,19,24) -0.0377 -DE/DX = 0.0 ! ! D76 D(18,19,20,21) 0.0452 -DE/DX = 0.0 ! ! D77 D(18,19,20,23) -179.7814 -DE/DX = 0.0 ! ! D78 D(24,19,20,21) 179.979 -DE/DX = 0.0 ! ! D79 D(24,19,20,23) 0.1524 -DE/DX = 0.0 ! ! D80 D(18,19,24,25) 0.0707 -DE/DX = 0.0 ! ! D81 D(20,19,24,25) -179.8592 -DE/DX = 0.0 ! ! D82 D(19,20,21,16) 0.2425 -DE/DX = 0.0 ! ! D83 D(19,20,21,22) -179.696 -DE/DX = 0.0 ! ! D84 D(23,20,21,16) -179.9343 -DE/DX = 0.0 ! ! D85 D(23,20,21,22) 0.1271 -DE/DX = 0.0 ! ! D86 D(19,24,25,26) -179.9994 -DE/DX = 0.0 ! ! D87 D(19,24,25,27) -61.1913 -DE/DX = 0.0 ! ! D88 D(19,24,25,28) 61.1915 -DE/DX = 0.0 ! ! D89 D(37,31,36,15) -120.6289 -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 0.284895D+01 0.724131D+01 0.241544D+02 x 0.411427D+00 0.104574D+01 0.348822D+01 y 0.147742D+01 0.375523D+01 0.125261D+02 z -0.240093D+01 -0.610256D+01 -0.203559D+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 0.338802D+03 0.502053D+02 0.558610D+02 aniso 0.175219D+03 0.259648D+02 0.288897D+02 xx 0.317004D+03 0.469752D+02 0.522670D+02 yx 0.189074D+02 0.280179D+01 0.311742D+01 yy 0.252583D+03 0.374290D+02 0.416453D+02 zx -0.608272D-02 -0.901366D-03 -0.100290D-02 zy 0.938508D+01 0.139073D+01 0.154739D+01 zz 0.446820D+03 0.662118D+02 0.736706D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.06891356 -0.01109189 0.07990075 6 0.53504265 -1.44834047 -2.33703353 6 2.79320902 -2.77444641 -2.69973767 6 3.23099943 -4.13791415 -4.89451011 6 1.37375266 -4.16690092 -6.75307536 6 -0.89659607 -2.86890891 -6.45159088 6 -1.30172553 -1.52203465 -4.24507049 1 -3.05132246 -0.50026494 -3.94648383 1 -2.30815678 -2.93039428 -7.92528018 7 1.81539963 -5.59120729 -9.07161794 8 3.83472850 -6.72180023 -9.31020006 8 0.15045177 -5.60488096 -10.69639958 1 4.97673939 -5.15787159 -5.17464626 1 4.23350526 -2.73639852 -1.24568933 6 -0.63930277 2.72613801 -0.30726098 6 -0.93177063 4.48671661 1.82435837 6 -0.61087319 3.74989679 4.33302594 6 -0.91286708 5.44744581 6.32652535 6 -1.54992658 7.95324184 5.82322714 6 -1.87237068 8.72913298 3.31555055 6 -1.56200700 7.02069040 1.36202237 1 -1.80968315 7.65571064 -0.56989779 1 -2.36094984 10.68125447 2.93741385 8 -1.89427012 9.77148066 7.62496135 6 -1.57924506 9.07840699 10.21165136 1 -1.93463627 10.78575337 11.29862045 1 -2.93105025 7.61747882 10.76363080 1 0.34257150 8.41643799 10.57865636 1 -0.64765668 4.79110876 8.24257935 1 -0.12208786 1.81405866 4.78004480 1 -0.91846482 3.44318163 -2.17586540 1 -1.47555384 -0.92986670 1.09985049 1 1.75341925 -0.10538858 1.25758452 8 -4.44013734 1.85934644 -0.53069183 1 -5.21180254 3.49229818 -0.27993296 8 3.06732780 3.88738462 -0.92032598 1 3.56965330 2.86285896 -2.34620675 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.284895D+01 0.724131D+01 0.241544D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.284895D+01 0.724131D+01 0.241544D+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 0.338802D+03 0.502053D+02 0.558610D+02 aniso 0.175219D+03 0.259648D+02 0.288897D+02 xx 0.317974D+03 0.471189D+02 0.524268D+02 yx -0.289112D+02 -0.428420D+01 -0.476682D+01 yy 0.311927D+03 0.462228D+02 0.514297D+02 zx -0.382885D+01 -0.567378D+00 -0.631293D+00 zy 0.875641D+02 0.129757D+02 0.144374D+02 zz 0.386507D+03 0.572744D+02 0.637263D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-311+G(2d,p)\C15H16N1O5(1-)\ESSELMA N\31-Mar-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-311+G(2d,p) Freq\\C15H16O5N(-1) SN2 transition state (H2O)\\-1,1\C ,0.0419222642,0.0254575093,-0.027322275\C,0.0701827138,0.0017334763,1. 4805699423\C,1.1953912816,0.4529668441,2.1788055218\C,1.2273897007,0.4 574734154,3.5652096064\C,0.1130443879,0.0004831186,4.2600787111\C,-1.0 238209002,-0.4545822762,3.5959287917\C,-1.0381905769,-0.4490679504,2.2 113351862\H,-1.9087666031,-0.7912895558,1.6640753984\H,-1.8762750691,- 0.8008510421,4.1621364364\N,0.1362935443,-0.0015626687,5.7186695845\O, 1.1502353418,0.4005072184,6.2896463616\O,-0.8592480804,-0.4054537149,6 .3197738123\H,2.0973967724,0.8040221631,4.1034491219\H,2.060874516,0.8 038202296,1.6299847245\C,-0.2993277714,-1.3026461056,-0.6599448041\C,- 0.2515809736,-1.5070825755,-2.1160559071\C,0.0921759064,-0.4925425455, -3.0080981107\C,0.1230280897,-0.7061912839,-4.3860444421\C,-0.19484599 28,-1.9630994146,-4.8979261\C,-0.5384960559,-2.9949924826,-4.017166104 1\C,-0.5621489293,-2.7656313841,-2.6534162785\H,-0.8257113623,-3.57746 51002,-1.9850486669\H,-0.7810295249,-3.9705139567,-4.4215768135\O,-0.1 982098325,-2.2830078177,-6.2267092482\C,0.149378007,-1.2667013674,-7.1 660000705\H,0.0832266533,-1.7324024826,-8.1464393037\H,-0.547107127,-0 .4258881005,-7.1145539363\H,1.1686600305,-0.9081414433,-7.0011441419\H ,0.3940932923,0.1105454083,-5.0401465832\H,0.3404314346,0.4945181017,- 2.6388588701\H,-0.5727606324,-2.1334977706,-0.0447287537\H,-0.70793933 46,0.7538103461,-0.3480749475\H,1.0112068984,0.3550310735,-0.397914513 6\O,-2.3235957799,-0.8904734534,-0.6128971554\H,-2.6730402307,-1.54307 48819,-1.2318161955\O,1.6180610986,-2.0754252389,-0.4219530303\H,1.749 8718729,-2.0144895125,0.533474306\\Version=ES64L-G16RevC.01\State=1-A\ HF=-1012.373513\RMSD=1.172e-09\RMSF=2.514e-05\ZeroPoint=0.2842071\Ther mal=0.3049884\ETot=-1012.0685246\HTot=-1012.0675804\GTot=-1012.1404063 \Dipole=0.4114271,1.4774213,-2.4009314\DipoleDeriv=0.0284117,-0.004893 5,-0.3093806,0.0042268,0.0270215,0.0163184,-0.0603302,-0.0343957,-0.18 20127,0.171501,0.0662556,0.0908078,0.062367,-0.0124031,-0.0589079,0.08 14692,0.0877603,0.9660947,-0.0285907,0.0583028,-0.3976151,0.0567014,-0 .145667,-0.1662969,-0.2598489,-0.1345894,-0.5719758,-0.0674667,-0.0081 84,-0.3567676,-0.0030395,-0.0798019,-0.1445774,0.1429309,0.05827,0.474 6564,0.0936844,0.0315944,-0.0071408,0.0357089,0.0193955,0.0099615,-0.0 186401,-0.0425252,-1.3185935,-0.0335821,0.0238424,0.3539271,0.0229899, -0.0726186,0.1354226,-0.1296799,-0.0406894,0.4621152,-0.0761919,0.0333 ,0.3144606,0.0309246,-0.1417035,0.1497177,0.1963907,0.0395329,-0.63946 54,0.0881113,-0.0298931,0.0246285,-0.0357258,0.1500357,0.0187922,-0.00 18559,0.0363869,0.2646347,0.0641974,-0.0444791,0.0455593,-0.0439125,0. 1575321,0.0165891,0.050681,0.017586,0.1081422,2.0328038,0.6895486,0.02 19697,0.6877922,0.5843053,-0.0198039,0.0242262,0.0466925,3.3550313,-1. 2037142,-0.363101,-0.6302041,-0.3486643,-0.4620449,-0.2437243,-0.52125 72,-0.2235141,-1.3541491,-1.1649383,-0.3315491,0.6145906,-0.3433454,-0 .4522776,0.2572952,0.5142556,0.1930648,-1.3829898,0.0665075,-0.04437,- 0.0399347,-0.0443328,0.1579545,-0.0150778,-0.0466807,-0.0224069,0.1160 104,-0.0033085,-0.0683696,0.086949,-0.0629916,0.1391481,0.0343435,0.08 87946,0.0418076,0.027391,3.4680731,-0.8901642,0.3840155,-0.8291652,0.7 233822,0.3252473,0.2960132,0.1162688,1.3264181,-0.0793474,-0.0920079,- 0.0930868,-0.0718706,-0.2832988,-0.1205354,0.0117178,0.0238447,-0.1821 008,-0.1303415,0.07346,0.0194884,0.0541148,0.1044129,0.0514998,-0.0606 469,-0.1504413,0.2168837,-0.1975182,0.0269342,-0.1217482,0.0723856,-0. 1047018,-0.4862483,0.037803,0.0748248,-0.4501421,0.1036814,0.0090372,- 0.0006821,-0.0291909,0.1745164,0.5216663,-0.0895587,0.1879998,2.275642 3,-0.1973072,0.0691038,0.1039325,0.0461536,0.0399247,0.2988549,-0.0303 123,-0.1007572,-0.4845963,-0.145913,0.0716892,0.0395732,0.1109342,0.17 50557,-0.0078745,0.0451189,0.1008909,0.1406035,0.1364972,-0.0524604,0. 0340934,-0.050174,-0.0105194,0.1048008,0.0448935,0.1153818,0.0048251,0 .1724577,-0.0616055,-0.0162043,-0.0614973,-0.0587106,-0.0958863,-0.014 4016,-0.0808726,0.0483224,-0.3701395,-0.0819151,0.1483413,-0.0717763,- 0.6096794,-0.0329744,0.1907255,0.071035,-2.7543156,0.4345375,0.0667257 ,-0.222403,0.0977143,0.579277,-0.6740446,-0.1049246,-0.243226,0.915575 9,0.1029981,-0.0185953,-0.0068252,-0.0153719,0.0332753,-0.0861846,0.00 79265,-0.0353341,-0.1582054,-0.0499202,0.1262337,0.0181994,0.0762221,- 0.0882067,0.1653122,0.055045,-0.031687,0.0213474,-0.1489569,-0.0852691 ,0.0524298,-0.0605086,0.0171468,0.1451372,-0.0835679,-0.0092082,0.0153 39,0.1775687,-0.0556314,0.0425954,-0.0565546,0.0194883,0.1088907,0.035 427,0.0831788,0.0080925,0.1356126,-0.0546311,-0.0219153,-0.0562673,-0. 0724191,-0.0943392,-0.0150944,-0.074334,0.1008278,-0.2134489,0.0530733 ,-0.0295875,0.0645408,-0.0163477,0.0231514,-0.0226771,-0.0074586,-0.02 15021,0.0428742,0.1421606,0.075425,0.0933513,-0.0165788,0.0037468,-0.0 043216,0.0077333,-0.0804056,-0.0816248,-0.0850987,0.089546,-0.0556467, 0.0549124,0.0083457,0.0052553,-0.0065087,-0.0199686,-2.4681218,0.38586 12,0.3360472,0.2375619,-0.8385963,-0.029032,0.0390124,0.0540569,-1.290 9693,0.2699722,-0.0164771,-0.1652954,-0.0336393,0.1354945,-0.1814677,- 0.0846627,-0.1816339,0.176496,-2.128877,0.4451274,-0.3103536,0.511345, -1.1741742,0.0041529,-0.301253,0.0987801,-1.0498143,0.1998191,0.016445 2,-0.1674355,0.0086399,0.3474705,0.0577293,-0.0179726,-0.0355135,-0.08 32428\Polar=317.0043215,18.9074488,252.5831297,-0.0060827,9.3850776,44 6.8196918\Quadrupole=0.6420582,16.2940948,-16.936153,9.9828002,-1.4536 379,-12.9954121\PG=C01 [X(C15H16N1O5)]\NImag=1\\0.58862972,0.00423320, 0.48120906,-0.02014055,-0.02428992,0.48945102,-0.08649720,-0.00811697, -0.00217902,0.57982600,-0.00767172,-0.07564619,0.00322443,0.16328659,0 .25295897,0.00768147,0.00493532,-0.19611920,0.00419694,-0.00146044,0.6 1882360,0.00127402,-0.00141978,-0.00621726,-0.23639928,-0.06853111,-0. 09684540,0.61998507,-0.00182537,0.00775571,-0.00088365,-0.06820369,-0. 09588838,-0.03900565,0.19597589,0.21341474,-0.02779376,-0.01094939,-0. 02131177,-0.03743661,-0.01474810,-0.16731474,-0.04046706,-0.01957430,0 .68662104,-0.00274342,-0.00451145,-0.00027023,0.02909385,0.00992237,-0 .02900035,-0.12153441,-0.02319797,-0.03394537,0.64064125,-0.00405837,0 .00618388,-0.00053623,0.01009720,0.00952788,-0.01130364,-0.02358595,-0 .07285844,-0.01154560,0.20291647,0.21972839,0.00033574,-0.00114995,0.0 0204309,-0.07013285,-0.02787826,-0.02742180,0.02752996,0.01342189,-0.3 3664231,0.04300364,0.01315008,0.68865794,-0.00090300,-0.00043440,-0.00 074017,-0.05492977,-0.01940005,0.00157351,0.02793983,0.00865962,0.0650 7152,-0.25326356,-0.07776140,0.04473324,0.65703239,-0.00036420,-0.0001 9723,-0.00035991,-0.01923771,-0.01493645,0.00051303,0.00854174,0.00968 455,0.02650581,-0.07801085,-0.09443171,0.01896907,0.21006875,0.2228527 2,-0.00352665,0.00034931,-0.00237654,0.00258306,0.00019000,0.00747151, 0.01821941,0.00730182,-0.04119795,0.09238958,0.03819479,-0.14396030,-0 .00338712,-0.00434334,0.53363690,-0.00323116,-0.00349349,0.00158317,0. 03261006,0.01057878,0.02702149,-0.01447532,-0.00406113,-0.02809038,-0. 04678540,-0.02281444,0.01996419,-0.25391164,-0.07679814,-0.08706630,0. 63370000,-0.00388079,0.00424480,0.00102007,0.01051144,0.00966807,0.010 91159,-0.00384301,-0.00607921,-0.01082025,-0.02256690,0.00038116,0.007 59354,-0.07723570,-0.09361132,-0.03479635,0.19996097,0.21904980,0.0042 0028,0.00070563,0.00379700,0.06613195,0.02747531,-0.03221958,-0.021119 53,-0.00832185,-0.04366416,-0.01710696,-0.00714751,0.05349664,-0.03935 477,-0.01563309,-0.13900861,-0.04281600,-0.02091339,0.69417499,0.00707 092,0.00045332,0.00593159,-0.23091166,-0.06489780,0.09155145,-0.046137 89,-0.02185307,-0.01452699,-0.01322483,-0.00385036,0.02133230,0.026415 55,0.00813951,-0.02108560,-0.12290573,-0.02366757,-0.03493931,0.616900 96,0.00037528,0.00334907,0.00439921,-0.06483712,-0.09670472,0.03712639 ,-0.02223636,0.00040561,-0.00616875,-0.00393314,-0.00582737,0.00866423 ,0.00855812,0.00996095,-0.00777336,-0.02399252,-0.07260886,-0.01204527 ,0.19093401,0.21480291,0.02507994,0.01093778,-0.02246509,0.03773043,0. 01575029,-0.16702806,0.01723263,0.00657847,0.06120626,0.02686303,0.011 03530,-0.04485079,-0.06624594,-0.02629361,-0.03812067,0.02514856,0.012 11382,-0.34319314,0.05047779,0.01535295,0.69586370,0.00011349,0.001258 44,-0.00076504,-0.01653958,-0.00846666,-0.01263838,-0.00157177,-0.0032 2142,0.00298067,0.00002460,0.00039623,0.00092486,0.00212436,-0.0022811 9,0.00103930,0.00649072,0.00109687,0.00256005,-0.23874236,-0.07756281, -0.10946374,0.25012490,0.00122920,-0.00239584,-0.00084587,-0.00901165, 0.00137932,-0.00487766,-0.00321506,0.00493951,0.00115617,0.00032259,-0 .00080671,0.00044564,-0.00221818,0.00694376,0.00051154,0.00140068,0.00 391217,0.00102464,-0.07738082,-0.07147361,-0.04238747,0.08644763,0.064 09023,0.00010172,0.00015076,0.00040338,0.01472955,0.00574141,0.0132652 6,0.00323918,0.00132454,-0.00186597,0.00057389,0.00024636,-0.00054687, 0.00144610,0.00065795,-0.00363273,-0.02399509,-0.00951349,-0.01177997, -0.11284568,-0.04388976,-0.12691116,0.11592011,0.04473873,0.12899479,0 .00003410,0.00015423,-0.00014988,0.00223136,-0.00238027,-0.00121637,0. 00019256,0.00054410,-0.00049655,-0.00185019,-0.00255364,-0.00372613,-0 .01559695,-0.00816291,0.01402128,-0.23691976,-0.08066069,0.11555661,0. 00635028,0.00042263,-0.00181150,-0.00012043,0.00185671,0.00024172,0.24 556730,0.00030346,-0.00023985,-0.00008765,-0.00256479,0.00719586,-0.00 034655,0.00057182,-0.00091316,-0.00014528,-0.00252828,0.00357673,-0.00 153931,-0.00817036,0.00116316,0.00556017,-0.08056288,-0.07082386,0.047 12433,0.00039058,0.00544747,-0.00063717,0.00183225,-0.00401337,0.00003 798,0.08938981,0.06155031,0.00124611,0.00041424,-0.00000528,-0.0011900 5,-0.00034991,-0.00477632,-0.00058998,-0.00023234,-0.00079191,-0.00292 105,-0.00114533,-0.00155526,-0.01126880,-0.00459882,0.01250912,0.11756 691,0.04787781,-0.13271774,0.02476178,0.01000264,-0.01073761,-0.000317 33,-0.00017192,0.00148172,-0.12685495,-0.05167755,0.13912780,-0.000337 43,0.00042754,-0.00002122,-0.00502781,-0.00137174,0.00009749,-0.003652 70,-0.00524430,0.00524732,0.01117868,0.00587759,0.02324485,-0.10767202 ,-0.01038360,-0.00023388,0.01001666,0.00581266,-0.02471407,-0.00431823 ,-0.00523305,-0.00475219,0.00059065,-0.00019045,-0.00123440,-0.0030668 6,0.00043173,0.00056136,0.75761224,0.00043925,-0.00131891,-0.00007340, -0.00140190,-0.00212250,0.00009321,-0.00536260,0.00708080,0.00189570,0 .00587770,-0.00166476,0.00992216,-0.01027529,-0.08624046,0.00012330,0. 00572409,-0.00150076,-0.00982416,-0.00526727,0.00659783,-0.00183172,-0 .00013935,0.00106558,-0.00046526,0.00041202,-0.00396167,0.00021818,0.2 0819351,0.32253108,0.00354492,-0.00026108,0.00196262,-0.00148826,0.000 20795,-0.00800307,0.01058515,0.00457339,0.01559052,0.02242522,0.009248 90,-0.04709933,-0.00078687,-0.00010396,-0.10808220,-0.02375831,-0.0092 4092,-0.04477629,-0.00925572,-0.00411211,0.01548357,0.00027695,0.00011 320,-0.00029647,0.00298685,0.00119085,-0.00005761,-0.00203012,-0.00380 249,0.61922028,-0.00066899,0.00013375,-0.00065651,0.00051685,-0.000087 25,0.00277556,-0.00110770,-0.00011242,-0.00405424,-0.00665575,-0.00320 963,0.01049813,-0.00866305,-0.01114110,-0.03722440,0.00524551,0.000495 68,0.00192507,0.00160723,0.00125369,-0.00351698,0.00002434,0.00025188, -0.00012860,0.00095559,0.00029059,0.00076349,-0.33055802,-0.09990868,- 0.14029188,0.44502809,-0.00032878,0.00020400,-0.00024413,0.00012870,0. 00018666,0.00111388,-0.00000621,-0.00103582,-0.00159537,-0.00312985,-0 .00003454,0.00421885,-0.01108203,0.01551792,-0.01449864,0.00045214,0.0 0411087,0.00086110,0.00119985,-0.00071740,-0.00141606,0.00021930,-0.00 050562,-0.00006073,0.00030402,0.00031763,0.00029907,-0.09994104,-0.118 47274,-0.05511161,0.16580440,0.09429013,-0.00101647,0.00000961,-0.0004 7590,-0.00160714,-0.00088420,0.00185929,-0.00259494,-0.00112164,-0.001 54697,-0.00341588,-0.00130342,-0.00100231,-0.04672742,-0.01828770,-0.0 3966728,0.00867605,0.00354410,-0.00214054,-0.00029626,-0.00000828,-0.0 0553713,0.00031059,0.00012808,-0.00056770,-0.00016096,-0.00007758,0.00 064914,-0.13912862,-0.05467917,-0.22043627,0.17586067,0.06895156,0.226 21278,0.00111997,-0.00004356,0.00065424,-0.00013854,0.00005130,-0.0027 0328,0.00191806,0.00135850,0.00330979,0.00499657,0.00042547,-0.0022788 7,-0.00652141,-0.01081394,0.03615071,-0.00681469,-0.00316836,-0.010086 60,-0.00074189,-0.00005995,0.00388630,-0.00000161,-0.00000092,0.000028 96,0.00283373,0.00097888,-0.00108586,-0.32199470,-0.09861503,0.1434402 1,-0.10915063,-0.05481079,0.01028611,0.43421588,0.00039072,0.00015480, 0.00027775,-0.00017214,0.00026103,-0.00110726,0.00135738,-0.00081198,0 .00140432,0.00046608,0.00418951,-0.00091369,-0.01089239,0.01530322,0.0 1496600,-0.00326160,-0.00003982,-0.00403804,0.00006203,-0.00095450,0.0 0154761,-0.00000300,-0.00001154,0.00001008,0.00095191,0.00081790,-0.00 043757,-0.09862760,-0.11889413,0.05869057,-0.05469178,0.00533234,0.003 95521,0.16419615,0.09481738,-0.00094279,0.00003719,-0.00045688,0.00244 233,0.00074729,0.00177096,-0.00028976,-0.00014345,-0.00564448,-0.00883 394,-0.00351277,-0.00171500,0.04607961,0.01897814,-0.04206979,0.003454 18,0.00140318,-0.00089949,0.00227090,0.00101768,-0.00167816,-0.0000038 4,-0.00000737,0.00005144,0.00066734,0.00026570,-0.00335904,0.14216288, 0.05815153,-0.22905781,-0.00551807,-0.00240782,0.04839429,-0.18207800, -0.07456274,0.23687030,-0.00000631,0.00027702,0.00015860,0.00223928,-0 .00226574,0.00098856,0.00554026,0.00011268,0.00156331,-0.24452610,-0.0 8252462,-0.11259873,-0.01551214,-0.00803342,-0.01318388,-0.00157139,-0 .00255553,0.00374080,0.00018566,0.00059354,0.00043857,-0.00010226,0.00 027478,-0.00006778,-0.00052530,-0.00061951,-0.00071740,-0.00318397,0.0 0051076,-0.00282496,0.00279912,0.00095811,-0.00091582,0.00094468,0.000 28075,0.00012700,0.25375552,0.00025113,-0.00052641,0.00000709,-0.00223 895,0.00687577,0.00046461,0.00037469,0.00533512,0.00064037,-0.08244992 ,-0.07066505,-0.04470794,-0.00836425,0.00131691,-0.00537447,-0.0025286 5,0.00366938,0.00164772,0.00055462,-0.00104935,0.00015163,0.00028206,- 0.00066520,-0.00003259,-0.00063580,0.00075477,-0.00029562,0.00052154,- 0.00415904,-0.00118300,0.00093698,0.00080381,-0.00032075,0.00027691,0. 00035149,0.00005288,0.09125942,0.06157618,-0.00098208,-0.00051551,-0.0 0001242,0.00101959,0.00051637,-0.00479607,-0.02530633,-0.01003319,-0.0 0973054,-0.11427662,-0.04542543,-0.12574991,0.01204580,0.00480994,0.01 269253,0.00292893,0.00123816,-0.00174382,0.00055148,0.00021244,-0.0007 8640,-0.00009459,-0.00004785,0.00005590,0.00075108,0.00030885,0.000593 48,-0.00045778,-0.00023424,0.00006308,0.00082127,0.00039136,-0.0034681 0,-0.00078863,-0.00031499,0.00067483,0.12358270,0.04897555,0.13124149, 0.00006110,0.00181218,0.00183900,-0.01629165,-0.00828699,0.01407952,-0 .23325858,-0.07942517,0.11163959,0.00468385,0.00062946,-0.00227607,0.0 0235195,-0.00202573,-0.00049890,-0.00014882,0.00029022,-0.00094822,-0. 00216935,-0.00330316,-0.00338113,-0.00071623,-0.00027290,0.00096134,-0 .00011626,0.00027704,0.00010227,0.00041458,-0.00026780,-0.00091546,0.0 0010931,0.00004650,0.00028773,-0.00016804,0.00015865,0.00009192,-0.000 01658,0.00177506,0.00024780,0.24429203,0.00148688,-0.00323649,0.000803 77,-0.00823447,0.00079012,0.00566597,-0.07915299,-0.06938861,0.0450469 4,0.00043323,0.00324704,-0.00069644,-0.00192365,0.00665970,-0.00014550 ,0.00023752,-0.00074644,-0.00049456,-0.00335979,0.00475522,-0.00126018 ,-0.00029055,-0.00019305,0.00037525,0.00027164,-0.00068169,0.00003734, -0.00029544,0.00104492,-0.00030157,0.00003872,-0.00000521,0.00010583,0 .00017549,-0.00051502,0.00001713,0.00179693,-0.00373878,0.00006492,0.0 8836623,0.06153787,-0.00129836,-0.00056743,0.00122541,-0.01252866,-0.0 0511497,0.00995458,0.11192597,0.04539749,-0.12893799,0.02612416,0.0106 8138,-0.01340570,-0.00188107,-0.00068107,-0.00443108,-0.00043949,-0.00 018985,-0.00062094,-0.00291782,-0.00114741,-0.00109391,-0.00060436,-0. 00024267,0.00052422,0.00009243,0.00003155,0.00004242,0.00150098,0.0005 8886,0.00048676,-0.00017600,-0.00006881,-0.00030242,0.00034223,0.00015 042,-0.00109407,-0.00021935,-0.00011177,0.00141344,-0.12001378,-0.0487 8259,0.13628999,-0.05528319,-0.03550986,-0.00573286,-0.00144545,0.0005 8297,-0.00562003,0.00037718,0.00014396,0.00064207,0.00004547,0.0002436 7,-0.00131944,-0.00006148,-0.00006007,0.00136849,-0.00109195,-0.000483 31,-0.00075593,0.00080277,-0.00016784,0.00151758,-0.00022273,0.0002097 8,0.00327802,0.00003287,0.00000503,0.00005121,-0.00007318,-0.00013799, -0.00164643,0.00031718,0.00016091,0.00035497,-0.00041167,-0.00013403,0 .00047067,-0.00000542,0.00000992,0.00002140,0.00005987,-0.00028872,-0. 00009874,0.00515788,-0.03549427,-0.17223295,-0.04147203,0.00103070,0.0 0247318,-0.01309763,0.00142934,-0.00092615,0.00445607,0.00096303,0.000 22590,-0.00062822,0.00020251,0.00013197,0.00256624,-0.00074780,-0.0004 5552,-0.00115734,-0.00117421,-0.00013204,0.00381701,-0.00013934,0.0002 8246,-0.00064514,0.00000980,-0.00008491,0.00018676,-0.00002584,0.00003 690,-0.00319424,0.00075670,0.00028754,0.00108077,-0.00072318,-0.000304 89,0.00107693,-0.00004005,0.00014625,0.00026795,-0.00012818,0.00006968 ,-0.00007722,0.18356691,0.58119891,-0.00511897,-0.04087478,-0.10635188 ,-0.00988880,-0.03310856,-0.02121455,0.00169358,0.00078857,-0.00230999 ,-0.00090706,0.00116948,-0.00094971,-0.00066389,-0.00024335,-0.0000018 2,-0.00030689,0.00061399,0.00089990,-0.00069441,-0.00055685,-0.0002352 4,0.00086619,-0.00022364,-0.00065914,0.00005920,-0.00009221,0.00011381 ,-0.00000256,-0.00016901,-0.00003417,0.00006805,0.00003923,0.00002258, 0.00000782,0.00000525,0.00006401,0.00004286,-0.00005527,-0.00021434,0. 00001358,-0.00054578,-0.00005312,-0.06107582,-0.05791359,0.59277039,0. 00180451,-0.00043265,-0.00674407,0.00038999,-0.00150180,0.00030911,-0. 00012377,0.00015736,-0.00033249,-0.00011296,0.00009732,0.00009776,-0.0 0000646,0.00000647,-0.00030193,0.00003257,0.00010333,0.00008942,-0.000 02741,0.00001544,-0.00029356,0.00003146,-0.00003416,-0.00003078,0.0000 0480,-0.00000798,-0.00001886,0.00001647,-0.00001714,0.00038729,-0.0000 7263,-0.00003018,-0.00011900,0.00007847,0.00003665,-0.00013547,0.00000 523,-0.00002175,-0.00002275,0.00002312,-0.00004276,-0.00000470,-0.0386 5742,-0.01902480,0.00934184,0.20155988,0.00163236,0.00041225,-0.026616 71,-0.00151430,-0.00482498,0.00136102,-0.00007656,0.00027757,-0.001751 76,-0.00053768,0.00011616,0.00037225,0.00009780,0.00002458,-0.00076863 ,0.00009213,0.00025386,0.00014611,0.00001036,0.00031497,-0.00039534,0. 00016053,-0.00015377,-0.00008685,0.00000629,0.00000096,-0.00004553,0.0 0004847,-0.00005149,0.00097231,-0.00021624,-0.00007411,-0.00031166,0.0 0021780,0.00009634,-0.00033082,0.00001752,-0.00004266,-0.00010782,0.00 003888,-0.00011581,0.00004344,-0.01758703,-0.10179469,-0.01954668,0.12 543368,0.61480282,-0.00093341,-0.00539239,-0.00853062,-0.00010188,-0.0 0042947,0.00020205,0.00031591,-0.00012295,0.00017917,0.00002556,-0.000 01189,-0.00013458,-0.00003629,-0.00000429,0.00020838,0.00002739,0.0000 0352,-0.00005090,-0.00021348,-0.00003318,0.00020091,0.00000386,0.00002 737,-0.00021636,-0.00000039,-0.00000469,-0.00000117,-0.00000718,0.0000 1997,-0.00022491,0.00006982,0.00001714,0.00007513,-0.00005689,-0.00002 523,0.00006966,-0.00000039,0.00002252,0.00000241,-0.00002564,0.0000025 2,0.00000195,0.00928055,-0.01502006,-0.23461934,-0.03242518,-0.0030558 1,0.64996575,-0.00084367,0.00008084,-0.00013613,-0.00000761,-0.0001673 8,-0.00006848,0.00000491,0.00001991,0.00001072,0.00000395,-0.00000831, -0.00001204,-0.00000184,0.00000747,0.00003695,0.00000944,0.00001718,-0 .00000619,-0.00000768,-0.00001103,0.00003937,-0.00001715,-0.00001488,- 0.00005544,0.00000106,-0.00000360,0.00000115,0.00000409,0.00000006,-0. 00004791,0.00001153,0.00000274,0.00001576,-0.00001419,-0.00000619,0.00 001855,-0.00000067,-0.00000005,-0.00000126,0.00000610,-0.00000753,0.00 000359,0.00020690,0.00141506,0.00430761,-0.08273737,-0.04885997,0.0389 0905,0.18261707,0.00060814,-0.00017733,-0.00054334,-0.00030728,-0.0007 4347,0.00000602,0.00004397,0.00001595,-0.00002097,-0.00003174,0.000029 86,-0.00004574,-0.00002384,-0.00000689,0.00002019,-0.00005942,0.000016 15,0.00003214,0.00002962,0.00002843,0.00014542,-0.00002007,0.00000473, 0.00006539,0.00000611,-0.00001127,0.00000728,-0.00000632,-0.00000197,- 0.00001100,0.00000369,-0.00000017,-0.00000318,-0.00000390,-0.00000204, 0.00000296,0.00000177,0.00000048,-0.00000360,-0.00000681,-0.00001256,- 0.00001215,0.00243469,0.01135265,0.00572013,-0.05097736,-0.22589287,0. 10914112,0.14721232,0.67513818,-0.00014613,0.00117359,-0.00003630,0.00 031015,0.00071453,0.00022074,0.00003620,-0.00000774,0.00009220,0.00002 792,-0.00001443,-0.00004964,-0.00006592,-0.00002766,-0.00007618,0.0001 0366,-0.00002925,0.00009654,0.00001852,-0.00011893,-0.00025807,-0.0000 7340,0.00003915,-0.00000074,-0.00000389,0.00000513,-0.00001209,-0.0000 1097,0.00000583,0.00012260,-0.00002907,-0.00001317,-0.00004880,0.00002 573,0.00001021,-0.00004334,-0.00000095,0.00000259,-0.00000200,-0.00000 907,0.00000308,0.00001060,0.00939058,0.02382024,-0.03258972,0.02310095 ,0.05576143,-0.19521573,-0.02678905,0.03272823,0.66082374,-0.00027168, -0.00000323,-0.00021691,0.00013605,0.00002448,-0.00000367,0.00000761,- 0.00002145,-0.00001443,-0.00001660,0.00000974,0.00001005,0.00000985,-0 .00000582,-0.00001374,0.00000751,0.00001215,-0.00000925,-0.00003942,0. 00000049,-0.00003020,0.00002550,-0.00000182,0.00003672,-0.00000121,0.0 0000279,-0.00000595,-0.00000099,-0.00000256,0.00002695,-0.00000592,-0. 00000098,-0.00001022,0.00000850,0.00000312,-0.00001232,-0.00000003,0.0 0000009,-0.00000197,-0.00000037,0.00000521,0.00000404,0.00400222,-0.00 237086,0.00181801,0.00893499,0.00613517,0.00728098,-0.06389773,-0.0144 5328,0.01670688,0.16830689,-0.00018627,-0.00021043,-0.00067375,0.00009 952,0.00020966,0.00022690,-0.00001354,-0.00000458,-0.00009815,-0.00002 855,-0.00003162,0.00004902,0.00000726,0.00000704,-0.00012177,0.0000315 0,0.00000097,0.00002349,0.00000205,0.00000247,-0.00018464,0.00000658,- 0.00000608,0.00005907,0.00000053,0.00000259,-0.00001186,0.00000280,-0. 00000036,0.00016568,-0.00003873,-0.00001484,-0.00005970,0.00003386,0.0 0001463,-0.00005975,-0.00000123,-0.00000053,-0.00000838,0.00000353,0.0 0000806,0.00001064,-0.00268263,-0.00305852,0.00695435,0.00931332,0.043 21428,0.01341039,-0.01809835,-0.12485018,-0.00071885,0.15094208,0.6559 1485,0.00001794,0.00004210,-0.00012922,-0.00006459,-0.00021535,0.00020 224,-0.00000176,0.00000225,-0.00010466,-0.00003998,0.00000130,0.000029 57,-0.00001059,0.00000286,-0.00012406,-0.00000056,-0.00000207,0.000053 05,0.00003806,0.00002256,-0.00007974,-0.00001965,-0.00000236,0.0000815 5,0.00000233,0.00000090,-0.00000468,0.00000109,-0.00000333,0.00016764, -0.00003895,-0.00001478,-0.00006140,0.00003471,0.00001405,-0.00005847, -0.00000086,-0.00000143,-0.00000783,0.00000349,0.00000113,0.00000320,0 .00081419,0.00385147,0.00551264,0.02021392,0.05819716,-0.04427359,0.00 052660,-0.06065932,-0.31787777,-0.04556318,-0.03165478,0.68338320,0.00 001783,0.00000531,0.00003853,0.00000209,0.00000587,-0.00001303,-0.0000 0505,0.00000867,0.00000018,0.00000454,-0.00001315,-0.00000035,0.000001 14,0.00000264,-0.00000446,0.00000157,0.00000600,0.00000390,-0.00001136 ,-0.00000742,-0.00000830,0.00000828,-0.00000386,0.00000949,0.00000113, -0.00000017,0.00000024,0.00000311,-0.00000205,0.00000348,-0.00000333,0 .00000159,-0.00000303,-0.00000219,-0.00000028,0.00000038,-0.00000005,- 0.00000093,0.00000010,-0.00000162,-0.00000098,0.00000077,-0.00039012,- 0.00061014,-0.00001556,-0.01126877,-0.01753480,0.00270440,0.00628073,0 .00575637,-0.02297196,-0.08218263,-0.05360665,0.00187167,0.19771432,-0 .00000024,-0.00000606,0.00022700,0.00001798,0.00006642,-0.00012422,0.0 0000730,0.00000479,0.00004530,0.00002092,0.00000086,-0.00001978,0.0000 0356,-0.00000175,0.00007724,0.00001270,0.00000408,-0.00002878,-0.00003 084,-0.00001501,0.00006205,0.00000485,0.00000920,-0.00008811,-0.000001 32,-0.00000193,0.00000179,-0.00000026,0.00000558,-0.00010488,0.0000258 8,0.00000790,0.00004002,-0.00002127,-0.00000924,0.00003701,0.00000062, 0.00000150,0.00000304,-0.00000105,-0.00000231,0.00000056,-0.00065755,- 0.00246883,-0.00154751,-0.01785313,-0.06606171,0.01245982,0.00850609,0 .01510182,-0.08528103,-0.05753175,-0.27558655,-0.01139966,0.13706755,0 .64787013,-0.00005279,-0.00031916,0.00050508,0.00009662,0.00035232,-0. 00053206,0.00000298,-0.00000835,0.00030445,0.00010537,0.00002058,-0.00 008576,0.00001890,-0.00000220,0.00033011,-0.00004354,-0.00002122,-0.00 012357,-0.00005204,-0.00003448,0.00026156,0.00001993,-0.00000793,-0.00 016732,-0.00000633,0.00000141,0.00002021,-0.00000153,0.00000343,-0.000 45657,0.00010285,0.00004087,0.00016492,-0.00009479,-0.00003879,0.00016 197,0.00000211,0.00000214,0.00002486,-0.00001007,-0.00000147,-0.000020 24,0.00033510,-0.00030945,-0.00793492,0.00317281,0.01448117,0.00744499 ,-0.00985714,-0.03854302,-0.00924214,-0.01523222,-0.07250147,-0.144564 72,-0.03148711,-0.00330776,0.63009354,-0.00011495,0.00014792,-0.000400 48,-0.00008117,-0.00010796,0.00000202,0.00001024,-0.00000406,-0.000049 16,-0.00001487,0.00000635,0.00000768,-0.00000370,0.00000100,-0.0000070 4,0.00000368,-0.00000035,0.00000382,0.00001188,0.00000961,0.00000900,- 0.00000934,0.00000487,-0.00000973,-0.00000067,0.00000048,-0.00000138,- 0.00000152,-0.00000148,0.00000792,0.00000017,-0.00000114,0.00000011,0. 00000629,0.00000233,-0.00000456,0.00000038,-0.00000049,-0.00000344,-0. 00000122,-0.00000090,0.00000319,0.00337565,-0.00226073,-0.00123302,0.0 1039797,0.00702970,-0.00731957,-0.00507180,-0.00284254,0.00862578,0.00 523535,-0.01698109,-0.00407311,-0.08534412,-0.04768140,0.03595736,0.16 790307,0.00021259,0.00024526,-0.00151365,-0.00007889,-0.00039830,0.000 11293,-0.00000749,0.00003621,-0.00014229,-0.00004570,0.00001807,0.0000 2269,-0.00000591,-0.00000579,-0.00008265,0.00002733,0.00002703,0.00003 870,0.00000812,0.00002268,-0.00006640,-0.00000349,-0.00001800,-0.00003 652,0.00000053,-0.00000119,-0.00000480,0.00000370,-0.00000607,0.000103 52,-0.00002293,-0.00000706,-0.00003250,0.00002258,0.00001055,-0.000032 83,0.00000153,-0.00000477,-0.00000963,0.00000277,-0.00001387,0.0000029 6,-0.00218112,-0.00498222,-0.00378123,0.00422888,0.01507152,-0.0323254 8,-0.00270533,-0.00914937,0.01936697,-0.01454321,-0.04343413,-0.003779 80,-0.05188536,-0.23178778,0.10675548,0.14648761,0.66760579,-0.0000109 3,0.00032630,0.00001676,-0.00001658,-0.00010757,0.00028931,0.00001364, 0.00000578,-0.00017963,-0.00005647,-0.00001870,0.00004453,-0.00001017, 0.00000077,-0.00017272,0.00005664,0.00001610,0.00006176,-0.00000378,0. 00000897,-0.00015093,-0.00000858,0.00001329,0.00003244,0.00000301,-0.0 0000194,-0.00001557,0.00000086,0.00000259,0.00024319,-0.00005181,-0.00 002218,-0.00008604,0.00005026,0.00002086,-0.00008747,-0.00000117,0.000 00009,-0.00001596,0.00000610,0.00000279,0.00001899,-0.00105413,-0.0015 4187,0.00799103,-0.01985983,-0.07643281,-0.01622224,0.00851758,0.01991 509,-0.05285166,0.00628801,0.03334623,0.05516831,0.01873379,0.04361204 ,-0.16879048,-0.02325036,0.04947362,0.69650047,0.00144342,-0.00042019, 0.00069911,0.00033041,0.00018097,-0.00000312,-0.00001756,-0.00001763,0 .00013920,0.00004713,-0.00000542,0.00001049,0.00000937,-0.00000551,0.0 0002892,0.00000246,0.00002648,-0.00000083,-0.00001966,0.00000432,0.000 01077,0.00001441,-0.00001225,-0.00007090,-0.00000110,-0.00000218,0.000 00479,0.00000244,0.00000462,-0.00005022,0.00000784,0.00000416,0.000021 59,-0.00001172,-0.00000754,0.00002464,-0.00000040,0.00000359,0.0000120 9,-0.00000073,0.00000214,-0.00000280,0.00123004,0.00132623,-0.00166698 ,-0.08039190,-0.05051300,-0.01797034,0.00417865,-0.01638001,0.00763997 ,-0.00474106,-0.00422463,-0.00614120,0.00577411,0.00903040,0.00692819, -0.06375862,-0.01565041,0.01584136,0.17936532,-0.00025516,0.00101309,0 .00148616,0.00001352,0.00038679,-0.00041333,0.00003655,-0.00004681,0.0 0025306,0.00008283,0.00000999,-0.00007713,0.00001326,0.00000436,0.0002 4931,-0.00006476,-0.00004400,-0.00011079,-0.00001494,-0.00003673,0.000 21087,0.00000266,0.00000684,-0.00001171,-0.00000626,0.00000705,0.00001 714,-0.00000030,0.00000241,-0.00032613,0.00007190,0.00002842,0.0001103 2,-0.00007108,-0.00002991,0.00011014,0.00000021,0.00000526,0.00001894, -0.00000756,0.00001111,-0.00001904,0.00011276,-0.00318999,-0.01596912, -0.04817796,-0.25936027,-0.08121779,-0.01885573,-0.05058235,0.03776073 ,-0.00375491,-0.02463193,-0.03063100,0.01209825,0.05132890,0.01471102, -0.01957994,-0.13072286,-0.00834714,0.13832983,0.63986076,0.00079777,0 .00128085,-0.00484977,-0.00035479,-0.00142080,0.00051763,-0.00003374,0 .00008138,-0.00054660,-0.00017792,0.00005519,0.00012759,0.00000047,0.0 0000034,-0.00034924,0.00003453,0.00006835,0.00012463,0.00005690,0.0000 8437,-0.00019979,0.00000055,-0.00004595,0.00003760,0.00000360,-0.00000 073,-0.00001572,0.00001393,-0.00002205,0.00044566,-0.00010241,-0.00003 480,-0.00014869,0.00009780,0.00004290,-0.00014992,0.00000425,-0.000015 58,-0.00003430,0.00001193,-0.00004091,0.00000889,-0.00765177,-0.034749 16,-0.02382712,-0.00175095,-0.02592876,-0.14188135,-0.00351552,-0.0021 6304,0.05615089,-0.00549015,-0.02749914,-0.03801560,0.02044417,0.06238 491,-0.04547478,-0.00000759,-0.06672314,-0.34422673,-0.04398490,-0.026 92940,0.70672611,0.00003031,0.00003115,-0.00007483,0.00000526,-0.00001 300,-0.00000275,0.00000034,0.00000294,0.00000003,-0.00000061,-0.000000 37,-0.00000201,-0.00000196,0.00000068,-0.00000566,0.00000076,0.0000010 1,0.00000224,-0.00000154,-0.00000376,-0.00001273,-0.00000025,-0.000002 09,-0.00000027,0.00000042,-0.00000067,-0.00000086,-0.00000006,0.000001 23,0.00000749,-0.00000136,-0.00000113,-0.00000299,0.00000090,0.0000004 3,-0.00000271,-0.00000017,0.00000003,-0.00000060,-0.00000031,0.0000001 3,0.00000089,-0.00173610,0.00078287,0.00027762,0.00255963,-0.00525969, 0.00496459,0.00487151,-0.00242625,-0.00062935,-0.00075455,0.00029385,- 0.00023604,0.00743914,-0.00152254,0.00015952,0.00345809,-0.00069103,-0 .00000595,-0.05467394,-0.05504144,0.04186995,0.04505404,0.00006859,0.0 0016148,-0.00022802,-0.00001106,-0.00003836,-0.00004954,0.00000631,0.0 0000302,0.00000485,0.00000269,0.00000076,-0.00000934,-0.00000467,-0.00 000241,0.00001262,0.00000719,0.00000503,0.00000105,-0.00000878,-0.0000 0126,-0.00000864,0.00000808,-0.00000194,-0.00001666,-0.00000012,-0.000 00060,-0.00000022,-0.00000084,-0.00000105,-0.00001708,0.00000451,0.000 00205,0.00000670,-0.00000292,-0.00000089,0.00000633,0.00000019,0.00000 044,-0.00000043,-0.00000045,-0.00000171,0.,0.00053183,0.00059530,0.002 13525,-0.00684337,-0.01656651,0.01913625,-0.00234847,-0.00389763,-0.00 343174,0.00029121,-0.00000337,-0.00079279,-0.00154064,0.00156016,-0.00 220371,0.00134237,0.00745012,-0.00475462,-0.05566065,-0.21198321,0.125 09960,0.06194685,0.22216495,0.00003238,0.00006443,0.00017541,0.0000151 4,0.00005594,-0.00009554,-0.00000232,-0.00000484,0.00004230,0.00001568 ,0.00000102,-0.00000726,0.00000656,0.00000086,0.00004335,-0.00001090,- 0.00000395,-0.00002215,-0.00000959,-0.00000541,0.00003428,0.00000678,- 0.00000178,-0.00001268,-0.00000069,0.00000053,0.00000272,-0.00000031,0 .00000132,-0.00006014,0.00001370,0.00000523,0.00002163,-0.00001265,-0. 00000532,0.00002103,0.00000020,0.00000022,0.00000371,-0.00000042,0.000 00172,-0.00000324,-0.00047781,-0.00104593,0.00071359,-0.00266714,-0.00 837798,0.00954485,-0.00043519,-0.00248594,0.00011931,-0.00014192,-0.00 052254,-0.00061664,-0.00011220,-0.00283335,-0.00317605,0.00796975,0.02 471880,-0.01559796,0.04230685,0.12527856,-0.16200584,-0.04601116,-0.13 554163,0.17129645,-0.00008185,0.00005236,0.00000162,-0.00004688,0.0000 0481,0.00000008,0.00000366,0.00000250,-0.00001020,-0.00000306,-0.00000 262,-0.00000342,0.,0.00000030,0.00000379,0.00000034,-0.00000309,-0.000 00293,0.00000157,-0.00000342,0.00000792,-0.00000114,0.00000069,0.00000 337,-0.00000018,0.00000053,-0.00000006,0.00000076,-0.00000036,-0.00000 257,0.00000034,0.00000057,-0.00000011,-0.00000124,-0.00000025,0.000000 38,0.00000004,0.00000017,-0.00000107,0.00000088,-0.00000024,-0.0000001 5,0.00034472,-0.00006567,0.00010843,0.00712021,-0.00150883,0.00069707, -0.00077786,0.00032897,0.00017405,0.00397830,-0.00195681,0.00154937,0. 00289975,-0.00735638,-0.00358330,-0.04945680,-0.06256744,-0.02087525,0 .00290204,0.00125036,0.00053034,-0.00422328,0.00134178,-0.00039486,0.0 4108141,0.00003182,0.00005630,-0.00008258,0.00000341,-0.00003661,0.000 05847,0.00000192,-0.00000069,-0.00002870,-0.00001015,-0.00000104,0.000 00840,-0.00000198,-0.00000006,-0.00003325,0.00000517,0.00000309,0.0000 1233,0.00000387,0.00000399,-0.00002983,-0.00000233,0.00000004,0.000013 89,0.00000052,-0.00000007,-0.00000227,0.,-0.00000072,0.00004571,-0.000 01010,-0.00000395,-0.00001637,0.00000955,0.00000396,-0.00001623,-0.000 00020,-0.00000004,-0.00000241,0.00000085,-0.00000016,0.00000216,-0.000 14412,-0.00012385,0.00043293,-0.00138790,0.00246800,-0.00043573,0.0002 9442,0.00036499,0.00074557,-0.00205508,-0.00190466,0.00385087,-0.00530 698,-0.01739376,-0.01193179,-0.06273254,-0.28247376,-0.09010532,-0.000 71010,-0.00017459,-0.00019045,0.00141611,0.00045619,-0.00017743,0.0691 0990,0.29793136,0.00004358,0.00013046,-0.00045007,-0.00004130,-0.00015 577,0.00011091,-0.00000074,0.00001011,-0.00008239,-0.00002788,0.000001 86,0.00001840,-0.00000437,-0.00000002,-0.00006837,0.00001340,0.0000082 6,0.00002700,0.00000979,0.00001013,-0.00005076,-0.00000495,-0.00000163 ,0.00001479,0.00000103,-0.00000044,-0.00000428,0.00000096,-0.00000246, 0.00009202,-0.00002063,-0.00000775,-0.00003201,0.00001978,0.00000853,- 0.00003198,0.00000018,-0.00000150,-0.00000633,0.00000203,-0.00000369,0 .00000392,-0.00036530,-0.00142259,0.00014180,0.00092186,0.00030865,-0. 00482208,0.00012762,0.00043545,-0.00111781,0.00122064,0.00279480,-0.00 206199,0.00446861,0.01741330,0.00973903,-0.02119597,-0.09134086,-0.095 13280,-0.00737990,-0.02909635,-0.00660413,-0.00024725,0.00048006,0.001 35771,0.02283317,0.10004447,0.09631698,0.00004118,-0.00002420,0.000040 60,-0.00001576,0.00003272,-0.00001455,-0.00000010,-0.00000129,0.000015 08,0.00000622,0.00000144,-0.00000446,0.00000110,-0.00000175,0.00001810 ,-0.00000223,-0.00000213,-0.00000720,0.00000705,-0.00000025,0.00001413 ,-0.00000359,-0.00000003,-0.00001712,-0.00000051,-0.00000018,0.0000015 0,-0.00000176,0.00000066,-0.00002551,0.00000688,0.00000226,0.00000993, -0.00000435,-0.00000189,0.00000875,0.,0.00000038,0.00000158,-0.0000003 2,0.00000068,-0.00000143,-0.00033574,0.00016381,-0.00038340,-0.0007026 8,0.00158366,-0.00005973,0.00526251,-0.00362271,0.00194254,0.00812611, -0.00225466,-0.00956740,-0.04611618,-0.01787134,0.00656579,0.00595352, 0.00241802,0.01417402,0.00313655,-0.00345640,-0.00034141,0.00027471,-0 .00001643,0.00055472,-0.00249664,0.00130737,-0.00045957,0.08850786,-0. 00004573,0.00003637,-0.00005962,0.00001956,0.00000287,0.00007438,0.000 00018,-0.00000212,-0.00003555,-0.00001370,-0.00000390,0.00001147,-0.00 000292,0.00000013,-0.00004818,0.00001005,0.00000140,0.00001694,0.00000 142,0.00000387,-0.00005314,-0.00000080,-0.00000003,0.00002878,0.000000 74,-0.00000003,-0.00000402,-0.00000076,-0.00000144,0.00006697,-0.00001 479,-0.00000547,-0.00002420,0.00001434,0.00000635,-0.00002429,-0.00000 036,-0.00000035,-0.00000329,0.00000149,0.00000075,0.00000354,0.0001958 6,0.00042088,0.00109364,0.00143742,0.00355212,-0.00168085,-0.00391168, -0.00639204,0.00579688,-0.00061864,-0.00418847,-0.04352339,-0.02020031 ,-0.11819682,-0.02385418,0.00032559,0.01561679,0.03563367,-0.00317097, -0.00749126,-0.00097552,-0.00012256,0.00029097,0.00151523,0.00126467,0 .00150834,-0.00046466,0.07091429,0.30702166,-0.00004760,0.00043356,-0. 00080838,-0.00007172,-0.00036709,0.00082144,-0.00000466,0.00000769,-0. 00044263,-0.00015696,-0.00004177,0.00013120,-0.00002541,0.00000693,-0. 00050481,0.00006756,0.00002367,0.00018109,0.00007615,0.00004683,-0.000 43511,-0.00002622,0.00001218,0.00028563,0.00000877,-0.00000023,-0.0000 3310,0.00000327,-0.00000754,0.00069995,-0.00016012,-0.00006263,-0.0002 5542,0.00014440,0.00006009,-0.00024920,-0.00000335,-0.00000273,-0.0000 3775,0.00001289,0.00000482,0.00003140,-0.00014257,0.00077685,0.0104170 6,-0.00105239,-0.00465349,-0.00786292,0.00055452,0.00063061,0.00132651 ,-0.00246422,-0.01813624,-0.03158026,-0.00369704,-0.05979718,-0.243941 51,0.00535875,0.00362683,-0.05990099,0.00124770,0.00379315,0.00549512, 0.00021441,0.00019215,-0.00167212,-0.00069891,-0.00123766,0.00219038,- 0.04178163,-0.04829057,0.49912328,0.00000011,0.00003033,-0.00006973,-0 .00000062,-0.00003139,0.00006732,0.00000016,0.00000092,-0.00003577,-0. 00001297,-0.00000270,0.00001093,-0.00000263,0.00000138,-0.00004175,0.0 0000625,0.00000125,0.00001485,0.00000468,0.00000409,-0.00003664,-0.000 00289,0.00000168,0.00002143,0.00000076,-0.00000026,-0.00000274,0.00000 165,-0.00000014,0.00005767,-0.00001407,-0.00000563,-0.00002126,0.00001 122,0.00000486,-0.00002018,-0.00000018,-0.00000029,-0.00000319,0.00000 110,-0.00000016,0.00000263,-0.00019318,0.00012334,0.00081552,0.0002683 4,0.00012121,-0.00060136,0.00043827,-0.00044496,0.00049740,-0.00055956 ,0.00023891,-0.00258187,-0.00505383,0.00282598,0.00471342,0.00258366,- 0.00049256,-0.00113440,0.00149646,-0.00058234,-0.00013214,-0.00019723, 0.00009924,-0.00015115,-0.00059093,0.00022875,-0.00002359,-0.06817198, -0.02992280,0.02264493,0.56028438,-0.00001539,0.00010589,-0.00020694,- 0.00001724,-0.00009132,0.00020083,-0.00000126,0.00000241,-0.00010803,- 0.00003824,-0.00001054,0.00003204,-0.00000596,0.00000149,-0.00012247,0 .00001576,0.00000544,0.00004370,0.00001918,0.00001145,-0.00010562,-0.0 0000661,0.00000318,0.00007128,0.00000201,0.00000036,-0.00000795,0.0000 0118,-0.00000112,0.00016949,-0.00003912,-0.00001555,-0.00006201,0.0000 3468,0.00001400,-0.00006004,-0.00000091,-0.00000042,-0.00000933,0.0000 0279,0.00000148,0.00000738,0.00004754,0.00020340,0.00244831,0.00018392 ,0.00062577,-0.00178856,-0.00040582,-0.00062853,0.00132415,0.00086985, 0.00030284,-0.00826321,0.00407779,0.01059709,0.00682622,-0.00046849,-0 .00011058,-0.00462506,-0.00034937,-0.00013118,-0.00093967,0.00012617,0 .00007177,-0.00049506,0.00023713,0.00023122,0.00007940,-0.03183068,-0. 15634029,0.06539837,-0.02183062,0.51140682,0.00001239,-0.00008659,0.00 016918,0.00001360,0.00006996,-0.00016785,0.00000082,-0.00000105,0.0000 8996,0.00003180,0.00000920,-0.00002700,0.00000505,-0.00000172,0.000103 09,-0.00001431,-0.00000364,-0.00003705,-0.00001569,-0.00001068,0.00008 969,0.00000459,-0.00000206,-0.00005918,-0.00000174,-0.00000020,0.00000 664,-0.00000103,0.00000120,-0.00014328,0.00003301,0.00001303,0.0000524 8,-0.00002928,-0.00001214,0.00005088,0.00000073,0.00000044,0.00000770, -0.00000257,-0.00000130,-0.00000629,0.00002790,-0.00015355,-0.00224229 ,-0.00004008,0.00009487,0.00174781,0.00052785,0.00158089,-0.00111801,- 0.00001828,0.00079582,0.00301469,0.01026884,0.02638890,-0.04883285,-0. 00102535,-0.00432041,-0.00004688,0.00049723,0.00152903,-0.00054446,-0. 00006847,-0.00020605,-0.00007914,0.00001641,0.00019730,0.00004685,0.01 423705,0.03580461,-0.12229935,0.02680751,0.08898602,0.54196553,-0.0000 0069,-0.00000131,0.00000481,0.00000029,0.00000202,-0.00000395,-0.00000 009,0.00000009,0.00000232,0.00000087,0.00000013,-0.00000064,0.00000014 ,-0.00000007,0.00000243,-0.00000032,0.00000009,-0.00000077,-0.00000044 ,-0.00000050,0.00000193,0.00000010,-0.00000005,-0.00000167,-0.00000003 ,-0.00000002,0.00000017,0.,0.00000013,-0.00000335,0.00000075,0.0000002 7,0.00000123,-0.00000076,-0.00000037,0.00000127,0.00000002,0.,0.000000 17,0.,0.00000001,-0.00000018,-0.00001217,0.00001480,-0.00005479,-0.000 02429,0.00004854,-0.00001579,0.00017842,0.00009368,0.00004124,0.000172 09,-0.00039505,-0.00001613,0.00000397,-0.00133945,0.00050364,0.0002656 1,0.00010303,0.00047317,-0.00003118,-0.00014234,-0.00002214,-0.0000496 0,0.00001820,0.00003803,-0.00000523,-0.00000901,-0.00001644,0.00053250 ,0.00230125,0.01176326,-0.05207850,-0.00854637,-0.02023416,0.04838549, 0.00000051,-0.00000314,0.00000940,0.00000073,0.00000406,-0.00000637,0. 00000025,-0.00000050,0.00000366,0.00000123,0.00000042,-0.00000098,0.00 000014,-0.00000042,0.00000373,-0.00000041,0.00000025,-0.00000133,-0.00 000027,-0.00000085,0.00000296,0.00000003,-0.00000010,-0.00000233,-0.00 000005,-0.00000003,0.00000025,-0.00000025,0.00000024,-0.00000510,0.000 00129,0.00000047,0.00000191,-0.00000096,-0.00000049,0.00000177,0.,0.,0 .00000032,-0.00000008,0.00000004,-0.00000025,0.00002053,0.00004295,-0. 00011473,0.00005396,0.00011374,-0.00008258,0.00008190,0.00046954,0.000 10296,-0.00037599,-0.00109645,-0.00011776,-0.00122996,-0.00341823,0.00 217297,-0.00001549,0.00051468,0.00131534,-0.00011347,-0.00041197,-0.00 009048,0.00000917,0.00001404,0.00011591,-0.00000339,-0.00002667,-0.000 05031,-0.00013569,0.00825349,0.03445564,-0.00769308,-0.10675034,-0.120 85958,0.01146711,0.11310351,-0.00000415,0.00001558,-0.00003802,-0.0000 0216,-0.00001460,0.00003502,-0.00000042,0.00000051,-0.00001894,-0.0000 0663,-0.00000176,0.00000560,-0.00000111,0.00000026,-0.00002136,0.00000 340,0.00000097,0.00000766,0.00000296,0.00000226,-0.00001866,-0.0000013 4,0.00000041,0.00001069,0.00000036,-0.00000002,-0.00000143,0.00000017, -0.00000036,0.00002970,-0.00000675,-0.00000263,-0.00001079,0.00000615, 0.00000259,-0.00001058,-0.00000015,-0.00000012,-0.00000159,0.00000059, 0.00000011,0.00000143,-0.00000414,0.00002157,0.00034467,-0.00001681,-0 .00005979,-0.00017090,-0.00001076,-0.00008765,-0.00000064,0.00005917,0 .00015805,0.00002454,0.00102296,0.00400447,0.00208766,-0.00003431,-0.0 0050186,-0.00131460,0.00012586,0.00037066,-0.00003087,0.00000472,-0.00 000703,-0.00013655,0.00000765,0.00003756,0.00003568,0.00136794,-0.0025 2968,-0.03100828,-0.01659390,-0.10788420,-0.25875723,0.01510119,0.1112 6127,0.29096692,0.00000128,0.00000047,0.00000387,-0.00000046,-0.000000 70,-0.00000415,-0.00000004,0.,0.00000197,0.00000053,0.00000019,-0.0000 0065,0.00000028,0.00000006,0.00000241,-0.00000094,-0.00000051,-0.00000 121,-0.00000038,0.00000034,0.00000261,0.00000054,0.00000007,0.00000026 ,-0.00000005,0.00000011,0.00000021,-0.00000011,0.00000011,-0.00000332, 0.00000081,0.00000019,0.00000117,-0.00000063,-0.00000031,0.00000113,-0 .00000003,0.00000011,0.00000022,-0.00000011,0.00000008,-0.00000037,0.0 0001522,-0.00003536,0.00005222,0.00000604,0.00013509,0.00002318,-0.000 20186,-0.00035131,0.00015486,0.00013739,0.00116762,-0.00007703,0.00084 748,-0.00001906,-0.00059862,-0.00036260,-0.00005819,-0.00002885,-0.000 11742,-0.00006304,-0.00006077,0.00001715,-0.00001332,-0.00000278,0.000 04901,-0.00002037,0.00001853,0.01140853,-0.01010242,-0.00096700,-0.163 60836,0.12704308,0.01276778,0.00264951,-0.00309710,0.00004753,0.167239 08,0.00000093,-0.00002304,0.00004707,0.00000406,0.00002130,-0.00004475 ,0.,-0.00000003,0.00002403,0.00000858,0.00000211,-0.00000721,0.0000012 2,-0.00000039,0.00002736,-0.00000354,-0.00000154,-0.00000983,-0.000003 96,-0.00000219,0.00002349,0.00000127,-0.00000085,-0.00001573,-0.000000 45,-0.00000008,0.00000185,0.00000017,0.00000047,-0.00003788,0.00000848 ,0.00000336,0.00001376,-0.00000798,-0.00000323,0.00001358,0.00000020,0 .00000012,0.00000204,-0.00000068,-0.00000041,-0.00000163,0.00000919,-0 .00003191,-0.00058771,0.00005926,0.00008991,0.00046629,0.00014750,0.00 010472,-0.00016352,-0.00021689,0.00039051,0.00068662,0.00000133,-0.000 77364,-0.00599469,-0.00030789,-0.00010013,0.00108196,-0.00016476,0.000 09013,-0.00018334,0.00001373,-0.00002995,0.00008270,0.00013258,0.00003 936,-0.00006064,0.00879157,-0.02805567,0.01410313,0.12423978,-0.188128 16,-0.01593684,0.00939561,-0.00847005,-0.00176592,-0.13623022,0.215121 69,0.00000009,0.00000326,-0.00000478,0.00000040,-0.00000333,0.00000552 ,-0.00000019,0.00000033,-0.00000305,-0.00000104,0.00000004,0.00000071, -0.00000036,-0.00000004,-0.00000325,0.00000098,0.00000033,0.00000121,0 .00000037,0.00000021,-0.00000288,-0.00000042,0.00000021,0.00000074,0.0 0000008,-0.00000007,-0.00000023,0.00000015,0.00000019,0.00000435,-0.00 000105,-0.00000057,-0.00000152,0.00000092,0.00000042,-0.00000150,-0.00 000002,0.00000002,-0.00000026,0.,-0.00000002,0.00000029,-0.00009433,-0 .00000917,0.00006795,-0.00019323,-0.00082591,0.00006824,0.00057321,0.0 0004196,-0.00074507,-0.00046336,-0.00076569,0.00046087,-0.00165572,0.0 0200359,0.00509995,0.00073709,0.00027687,-0.00132811,0.00033530,0.0004 6078,0.00077003,-0.00004119,0.00002399,-0.00001795,-0.00015969,-0.0000 4272,0.00002445,-0.01294181,0.02687635,-0.00669471,0.01573442,-0.02005 003,-0.05268283,0.01893150,-0.02036076,0.00061891,-0.01452410,0.008596 79,0.05425358,-0.00000059,-0.00001278,0.00002118,0.00000298,0.00001142 ,-0.00002035,-0.00000003,-0.00000039,0.00001124,0.00000405,0.00000097, -0.00000330,0.00000044,-0.00000017,0.00001242,-0.00000091,-0.00000073, -0.00000424,-0.00000219,-0.00000121,0.00001018,0.00000040,-0.00000031, -0.00000823,-0.00000026,0.00000003,0.00000070,-0.00000074,-0.00000007, -0.00001700,0.00000436,0.00000167,0.00000641,-0.00000310,-0.00000129,0 .00000584,0.00000006,0.00000009,0.00000100,-0.00000018,-0.00000011,-0. 00000070,0.00002639,0.00000939,-0.00035557,-0.00004033,0.00006285,0.00 020801,0.00004548,0.00038215,-0.00012890,-0.00024077,-0.00065529,0.000 30950,0.00049969,-0.00091723,-0.00315557,-0.00016180,0.00002143,0.0007 4074,0.00005931,0.00001731,-0.00013842,-0.00001044,-0.00000501,0.00004 664,-0.00001005,0.00005873,-0.00005364,-0.00295276,-0.00944730,0.00897 445,-0.27369247,-0.06926960,-0.04400475,0.00023184,0.00074270,-0.00103 488,-0.01807558,-0.00575961,-0.00514867,0.29403242,0.00000388,-0.00002 125,0.00004221,0.00000323,0.00001819,-0.00004051,0.00000004,-0.0000002 8,0.00002224,0.00000793,0.00000181,-0.00000648,0.00000132,-0.00000019, 0.00002492,-0.00000354,-0.00000140,-0.00000892,-0.00000381,-0.00000208 ,0.00002174,0.00000159,-0.00000053,-0.00001356,-0.00000043,0.00000003, 0.00000164,-0.00000030,0.00000029,-0.00003459,0.00000796,0.00000309,0. 00001265,-0.00000703,-0.00000288,0.00001229,0.00000015,0.00000018,0.00 000191,-0.00000058,-0.00000013,-0.00000163,-0.00000731,-0.00004017,-0. 00048025,-0.00000989,0.00013197,0.00041260,-0.00008256,-0.00005829,-0. 00009955,0.00051310,0.00073634,0.00059545,-0.00001856,-0.00049578,-0.0 0528332,0.00020352,-0.00028028,0.00090138,0.00017854,-0.00003957,-0.00 013491,-0.00004320,-0.00001507,0.00006486,-0.00009505,0.00008267,-0.00 005657,-0.02704532,-0.01703960,0.00867317,-0.06686380,-0.07049166,-0.0 1461845,-0.01328003,-0.00298673,-0.00300224,0.02225777,0.00925887,0.00 366473,0.08405858,0.08117751,-0.00000036,0.00000245,-0.00000322,-0.000 00123,-0.00000082,0.00000334,0.00000002,0.00000027,-0.00000228,-0.0000 0066,-0.00000059,0.00000052,-0.00000002,0.00000020,-0.00000191,0.00000 057,-0.00000013,0.00000060,0.00000014,0.00000036,-0.00000175,0.0000002 4,0.00000047,0.00000098,-0.00000004,0.00000005,-0.00000020,-0.00000019 ,-0.00000009,0.00000289,-0.00000066,-0.00000024,-0.00000103,0.00000075 ,0.00000029,-0.00000104,0.,0.00000002,-0.00000022,0.00000008,0.,0.0000 0016,0.00007204,-0.00005127,0.00004847,-0.00028927,-0.00081907,0.00008 096,-0.00037619,0.00036099,-0.00084563,-0.00017637,-0.00097858,0.00049 875,0.00193577,0.00093128,0.00518664,-0.00034977,0.00059317,-0.0013539 4,-0.00013484,0.00060346,0.00074401,0.00005081,-0.00000127,-0.00000816 ,0.00011255,-0.00011349,0.00003791,0.02646302,0.01556537,-0.00337883,- 0.04878044,-0.01695572,-0.06021954,-0.02639340,-0.00741594,-0.00243410 ,0.00313035,-0.00051207,0.00153536,0.04350080,0.00921261,0.06139434,0. 00000649,-0.00001680,0.00001093,0.00000954,-0.00000059,-0.00001021,0.0 0000105,0.00000110,0.00000787,0.00000230,0.00000034,-0.00000200,-0.000 00035,-0.00000005,0.00000631,-0.00000098,0.00000001,-0.00000180,-0.000 00004,-0.00000119,0.00000432,0.00000111,-0.00000012,-0.00000229,-0.000 00016,-0.00000009,0.00000037,0.00000090,0.00000004,-0.00000890,0.00000 142,0.00000081,0.00000302,-0.00000242,-0.00000082,0.00000338,0.0000000 5,-0.00000009,0.00000039,-0.00000035,-0.00000017,-0.00000041,0.0003517 4,-0.00010655,-0.00009572,0.00649613,-0.00122968,0.00023587,0.00209851 ,-0.00007117,-0.00006192,-0.05144514,-0.06106767,0.04367379,0.00179417 ,-0.00482702,0.00500566,0.00460713,-0.00231836,-0.00058965,-0.00072060 ,0.00025558,-0.00031313,-0.00069352,0.00017745,-0.00000733,0.00000373, -0.00022570,0.00025164,-0.00232880,0.00096953,0.00008159,-0.00072929,0 .00015053,0.00023233,-0.00024357,0.00030007,-0.00002746,-0.00003722,-0 .00008949,-0.00104894,0.00026193,0.00021117,0.00115340,0.04443753,0.00 000528,-0.00000516,0.00003937,-0.00000572,0.00000130,-0.00002318,0.000 00027,-0.00000034,0.00001150,0.00000371,0.00000169,-0.00000416,-0.0000 0005,-0.00000044,0.00001213,-0.00000244,-0.00000112,-0.00000349,-0.000 00037,-0.00000040,0.00001342,-0.00000068,-0.00000004,-0.00000596,-0.00 000007,-0.00000016,0.00000102,-0.00000048,0.00000004,-0.00001663,0.000 00395,0.00000151,0.00000600,-0.00000334,-0.00000140,0.00000588,0.00000 005,0.00000015,0.00000098,-0.00000029,-0.00000025,-0.00000102,-0.00001 606,0.00025764,-0.00038899,-0.00128200,0.00177125,-0.00181500,0.001837 99,0.00763447,-0.00444668,-0.06103705,-0.22021595,0.12664570,-0.006620 87,-0.01568288,0.01958663,-0.00226170,-0.00364289,-0.00333436,0.000225 41,-0.00019354,-0.00106416,0.00018598,-0.00004724,0.00012806,-0.000319 03,-0.00084304,0.00095352,0.00103807,0.00134890,0.00096962,0.00000781, -0.00055429,0.00052136,0.00027464,0.00064829,0.00002299,-0.00061032,0. 00044021,0.00005321,0.00069568,0.00002178,-0.00044236,0.06657017,0.228 49873,-0.00000187,0.00006362,-0.00002744,-0.00001105,-0.00005392,0.000 08956,0.00000343,0.00000291,-0.00004624,-0.00001642,-0.00000225,0.0000 0884,-0.00000749,-0.00000041,-0.00005265,0.00001168,0.00000253,0.00002 419,0.00001009,0.00000515,-0.00004445,-0.00000898,0.00000213,0.0000194 2,0.00000082,-0.00000029,-0.00000346,0.00000029,-0.00000065,0.00007249 ,-0.00001666,-0.00000670,-0.00002633,0.00001489,0.00000611,-0.00002530 ,-0.00000032,-0.00000007,-0.00000439,0.00000065,-0.00000034,0.00000329 ,0.00042223,0.00137301,-0.00007425,0.00011071,-0.00236247,-0.00443719, 0.00804330,0.02470079,-0.01505509,0.04385325,0.12722359,-0.15850019,-0 .00273820,-0.00799600,0.01135035,-0.00036522,-0.00259013,-0.00023229,- 0.00023799,-0.00088668,-0.00071860,-0.00001073,0.00013559,0.00000528,- 0.00018477,-0.00060364,0.00037265,0.00032477,0.00176590,0.00009523,-0. 00034418,-0.00154408,-0.00225847,-0.00015836,-0.00045204,0.00016103,0. 00006901,-0.00037704,-0.00137416,-0.00006395,-0.00033544,-0.00126385,- 0.04828724,-0.13788621,0.17119444,0.00055273,-0.00002269,-0.00012416,- 0.00018833,0.00016668,0.00011508,0.00000462,-0.00000041,-0.00006240,-0 .00001219,-0.00001703,0.00001137,-0.00000112,-0.00000391,-0.00004215,0 .00001441,-0.00001518,0.00001520,0.00003492,0.00000611,-0.00004094,-0. 00001654,0.00000486,-0.00001009,-0.00000044,0.00000056,-0.00000176,-0. 00000061,0.00000520,0.00005523,-0.00001198,-0.00000606,-0.00001873,0.0 0001125,0.00000500,-0.00001871,-0.00000019,0.00000123,-0.00000455,-0.0 0000194,0.00000285,0.00000054,-0.00226152,0.00045431,-0.00070080,0.002 62050,-0.00714380,-0.00317330,-0.05275788,-0.06357063,-0.01963557,0.00 368587,0.00058863,0.00060386,0.00666993,-0.00124302,0.00075544,-0.0008 6673,0.00034549,0.00019490,0.00538170,-0.00234611,0.00163891,0.0000120 7,-0.00037517,-0.00016902,-0.00067151,0.00016948,-0.00008060,0.0000398 9,0.00004024,-0.00006367,-0.00008101,-0.00001946,0.00001942,0.00003098 ,-0.00001128,-0.00000257,0.00001711,-0.00001518,-0.00003384,0.00002027 ,0.00001998,0.00004039,-0.00383999,0.00132249,-0.00038646,0.04273018,- 0.00044076,0.00025202,-0.00061617,0.00030247,0.00043706,0.00011061,0.0 0000442,-0.00001613,-0.00005739,-0.00001689,-0.00002680,0.00002960,-0. 00000413,-0.00000418,-0.00010631,0.00007750,0.00000468,0.00002957,-0.0 0002055,-0.00002407,-0.00024177,-0.00000730,0.00000369,-0.00000447,-0. 00000154,0.00000426,-0.00001741,0.00000040,0.00000413,0.00014891,-0.00 003345,-0.00001320,-0.00005198,0.00003081,0.00001219,-0.00005328,-0.00 000166,0.00000050,-0.00000831,-0.00000083,0.00001016,0.00001721,0.0006 9019,-0.00047215,-0.00155090,-0.00523251,-0.01676982,-0.00960797,-0.06 371260,-0.28746737,-0.08503006,-0.00127707,-0.00111033,-0.00023540,-0. 00126264,0.00255842,-0.00000685,0.00033665,0.00035126,0.00052524,-0.00 245830,-0.00151468,0.00381697,-0.00026093,-0.00093397,-0.00053194,0.00 017702,-0.00012288,-0.00009558,-0.00003186,-0.00022938,-0.00052584,-0. 00005181,-0.00021407,0.00019315,-0.00000638,0.00000387,-0.00003212,0.0 0000731,0.00004738,0.00001286,0.00000540,0.00003805,-0.00000721,0.0013 4098,0.00059451,-0.00004649,0.07103776,0.30392326,0.00037888,0.0003756 7,-0.00118843,-0.00006091,0.00007578,-0.00030096,-0.00002139,-0.000005 87,0.00015573,0.00005306,0.00003050,-0.00002926,0.00000511,0.00000121, 0.00013207,-0.00005696,-0.00004279,-0.00003848,0.00002775,-0.00001482, 0.00017502,0.00000536,0.00000525,-0.00001746,-0.00000148,0.00000393,0. 00001661,-0.00000249,0.00000109,-0.00019332,0.00004243,0.00001653,0.00 006976,-0.00003986,-0.00001642,0.00006994,0.00000066,-0.00000038,0.000 01595,-0.00000477,-0.00000411,-0.00001904,-0.00021639,-0.00008885,0.00 056127,0.00426883,0.01733160,0.01200909,-0.01974629,-0.08499746,-0.090 76257,-0.00736302,-0.02945985,-0.00803017,0.00094313,0.00057250,-0.004 64813,0.00009720,0.00036353,-0.00092724,0.00138556,0.00305742,-0.00213 547,0.00025596,0.00101154,0.00036666,-0.00007264,-0.00006917,0.0000820 3,-0.00041466,-0.00174949,-0.00128079,-0.00012333,-0.00031705,0.000450 13,0.00001819,0.00004387,-0.00005813,0.00000326,0.00006656,-0.00001611 ,0.00003620,0.00006043,-0.00000798,-0.00027595,0.00036974,0.00142515,0 .02129523,0.09397795,0.09568769,0.00239413,-0.00395479,0.00260537,-0.0 0009621,0.00023415,0.00072650,-0.00007421,-0.00001219,-0.00024226,-0.0 0006941,-0.00004412,0.00009858,0.00009374,0.00003760,0.00000291,-0.000 03486,-0.00001295,-0.00014669,0.00019755,0.00018263,0.00008581,-0.0001 5521,0.00008010,-0.00000035,-0.00000193,-0.00000120,-0.00000820,0.0000 0728,0.00000714,0.00000645,0.00000004,-0.00000271,-0.00000324,-0.00000 006,0.00000161,-0.00001106,0.00000156,-0.00000383,-0.00000876,0.000010 50,0.00001689,0.00001009,-0.02342319,-0.07981679,0.04996894,0.00212075 ,-0.00016768,-0.00027816,0.00150981,-0.00026627,-0.00006525,-0.0000894 3,-0.00003118,-0.00007659,0.00005316,0.00007810,-0.00000347,0.00004262 ,0.00006264,0.00008659,-0.00074725,0.00037792,-0.00051475,0.00004281,0 .00005648,0.00002833,0.00001181,-0.00000731,0.00000933,0.00000894,-0.0 0001153,-0.00007300,-0.00000247,-0.00002175,0.00001356,0.00000079,0.00 000086,-0.00000291,-0.00000272,0.00000498,0.00000363,0.00000123,0.0000 0257,-0.00000167,-0.00009153,0.00003325,-0.00000792,-0.00007030,0.0000 3299,-0.00004330,0.06310197,-0.00611539,-0.01224299,0.01111141,0.00036 095,0.00099103,0.00190710,-0.00034084,0.00004100,-0.00060944,-0.000097 66,-0.00010645,0.00037244,0.00035029,0.00008174,0.00006543,0.00001161, 0.00011432,-0.00044608,-0.00039999,0.00016481,-0.00027434,0.00047541,- 0.00020135,-0.00018382,-0.00001082,0.00000849,-0.00002776,0.00006263,0 .00000052,-0.00014460,0.00003453,0.00002166,0.00008487,-0.00003082,-0. 00000737,0.00004138,0.00000429,-0.00000786,-0.00001361,0.00007518,0.00 000004,0.00002921,-0.07955125,-0.24524502,0.14455652,0.00157302,0.0062 0569,-0.00418886,-0.00024089,-0.00003420,-0.00165121,0.00007263,0.0002 4688,-0.00026538,0.00003273,0.00015284,-0.00001057,0.00005560,0.000140 45,0.00016010,0.00058878,0.00077695,-0.00091331,-0.00000825,0.00014386 ,0.00027713,-0.00000738,-0.00000507,0.00002415,-0.00000498,-0.00001837 ,-0.00010246,-0.00001036,-0.00002993,0.00001287,0.00000044,-0.00000188 ,-0.00000646,0.00000159,0.00000329,0.00000198,0.00000076,0.00000389,0. 00000270,0.00002110,-0.00000101,-0.00009767,0.00004892,0.00005918,-0.0 0007707,0.06979017,0.25129335,-0.00365354,-0.01070667,0.00853062,-0.00 007515,-0.00042871,0.00134352,-0.00008269,-0.00013396,-0.00007254,-0.0 0005038,-0.00004454,0.00014517,0.00018809,0.00004218,0.00007102,-0.000 04771,0.00004719,-0.00027464,-0.00013494,-0.00001923,0.00018068,0.0002 2376,-0.00023615,-0.00010357,0.00001558,-0.00004046,-0.00000777,0.0000 2684,0.00000114,-0.00008510,0.00002092,0.00001078,0.00003756,-0.000016 11,-0.00000456,0.00001873,-0.00001726,0.00004265,0.00000375,0.00005096 ,0.00003010,0.00001332,0.05021388,0.14170218,-0.16246524,0.00712555,0. 02186436,-0.01244183,-0.00034251,-0.00274930,-0.00427354,0.00037753,0. 00128645,-0.00026191,-0.00004505,-0.00004171,0.00058432,-0.00004918,-0 .00017319,-0.00027517,0.00028455,0.00193340,0.00145245,-0.00024936,-0. 00100001,-0.00007624,0.00000123,-0.00002109,-0.00001823,0.00000427,-0. 00012077,-0.00056829,-0.00004170,-0.00012839,0.00011162,-0.00000083,-0 .00000860,-0.00002093,0.00001279,0.00002709,-0.00000408,0.00000350,0.0 0003039,-0.00000486,-0.00000220,-0.00007182,-0.00041325,0.00001951,0.0 0011357,0.00013519,-0.04862089,-0.14585205,0.16635871,-0.16422105,0.11 916351,-0.04747624,0.00074784,-0.00140768,-0.00348851,0.00042956,0.000 27368,-0.00015304,-0.00004089,-0.00014488,-0.00030239,0.00054107,0.000 26452,0.00129424,-0.00037355,-0.00022915,-0.00153733,-0.00055868,-0.00 085753,0.00214722,-0.00007610,0.00020649,0.00013574,0.00000854,-0.0000 5096,-0.00002824,-0.00002225,0.00017572,-0.00132222,0.00036303,0.00009 960,0.00036940,-0.00032812,-0.00017132,0.00033446,0.00001162,-0.000014 51,-0.00001566,0.00009743,0.00026250,-0.00001448,0.00349089,-0.0046642 5,0.00236343,0.00011262,0.00044107,-0.00029878,0.00024832,0.00057940,- 0.00020304,-0.00000994,-0.00020716,0.00006467,0.00000709,-0.00001566,- 0.00011882,0.00002323,-0.00001641,-0.00000681,-0.00011541,0.00003796,0 .00019895,-0.00002129,-0.00001651,-0.00000851,0.00000563,0.00000162,0. 00001606,-0.00002207,-0.00001545,0.00009541,0.00000678,0.00002279,-0.0 0001762,-0.00000074,-0.00000134,0.00000202,0.00000256,-0.00000590,-0.0 0000008,-0.00000463,-0.00000381,0.00000020,0.00000155,0.00000312,0.000 00488,-0.00024730,-0.00028524,0.00020490,-0.00079917,-0.00083437,-0.00 009842,0.18128809,0.11638956,-0.15340290,0.04970569,0.00043121,-0.0000 6205,0.00158454,-0.00044058,-0.00059863,-0.00059471,0.00015369,-0.0003 3898,0.00034187,0.00002528,-0.00005079,-0.00059884,-0.00009498,0.00009 637,0.00038782,0.00001210,0.00097551,-0.00029639,-0.00011106,-0.000186 54,0.00018616,0.00001387,-0.00001979,0.00001765,-0.00001739,0.00005565 ,0.00057429,-0.00015534,-0.00006977,-0.00016541,0.00015355,0.00004710, -0.00016224,-0.00004089,0.00005738,0.00001756,-0.00004380,0.00019384,- 0.00001640,0.01793513,-0.02398363,0.00751718,-0.00024071,0.00074207,0. 00046677,-0.00004236,0.00012541,0.00001819,-0.00002558,0.00008122,-0.0 0011275,0.00004642,0.00010250,-0.00008123,0.00005625,0.00000453,0.0001 3842,-0.00040522,-0.00014466,-0.00015443,0.00001003,0.00006912,0.00000 847,0.00002984,-0.00000887,0.00000968,0.00000042,0.00001232,0.00011774 ,0.00000638,0.00002643,-0.00002496,-0.00000049,-0.00000103,0.00000456, -0.00000066,-0.00000539,0.00000208,-0.00000312,-0.00000619,0.00000215, -0.00000769,-0.00000663,-0.00000018,0.00015774,0.00013253,-0.00020856, -0.00052903,-0.00167102,-0.00140186,-0.12932841,0.17056906,-0.04995546 ,0.05150796,-0.06714718,-0.02399246,0.02145678,-0.01407186,0.00109211, -0.00004832,-0.00267384,0.00011364,-0.00155551,-0.00007443,-0.00024094 ,-0.00012397,-0.00134963,0.00038290,-0.00103311,0.00071872,-0.00001080 ,-0.00076776,0.00010809,0.00015776,0.00066165,-0.00006438,-0.00001744, 0.00013369,0.00001552,-0.00008526,0.00021894,0.00164261,-0.00028953,-0 .00014521,-0.00053049,0.00034070,0.00012486,-0.00053091,-0.00006214,0. 00011500,-0.00019977,-0.00027866,0.00047859,-0.00000797,0.00816574,-0. 00630685,0.00540274,-0.00026182,0.00016450,-0.00036842,-0.00000090,-0. 00003353,0.00016639,0.00000437,-0.00000520,-0.00009070,0.00002589,0.00 003961,0.00005075,0.00006558,0.00002679,-0.00002094,-0.00014892,0.0001 6788,0.00007872,-0.00000069,0.00002928,0.00000442,0.00000829,-0.000002 84,0.00000721,-0.00000750,0.00000475,-0.00003934,-0.00000069,-0.000009 97,0.00000842,0.00000010,0.00000100,-0.00000096,-0.00000124,0.00000315 ,0.00000016,0.00000148,0.00000164,0.00000022,0.00000057,-0.00000244,-0 .00000105,0.00026560,-0.00017888,-0.00055529,-0.00025559,-0.00055544,- 0.00038280,0.05710290,-0.05221074,0.07727461,-0.25812572,-0.07343674,0 .08097467,0.00105383,0.00092409,-0.00093371,0.00064549,0.00019130,-0.0 0208684,0.00030900,0.00003912,0.00011780,0.00020397,0.00004092,0.00009 750,-0.00000976,-0.00015335,-0.00038481,0.00048704,-0.00005920,-0.0002 1506,0.00009108,0.00010769,-0.00016237,0.00000473,0.00004275,0.0000009 1,0.00000773,0.00005858,-0.00025628,0.00006498,0.00001802,0.00010622,- 0.00005026,-0.00003438,0.00006604,-0.00002278,0.00001331,0.00003122,0. 00048872,0.00029886,0.00012313,-0.00729714,-0.00221545,0.00217701,0.00 013433,-0.00008224,0.00061164,0.00002856,-0.00068052,0.00044301,0.0001 7935,0.00035072,-0.00009041,-0.00000366,0.00004157,0.00003164,-0.00000 233,0.00001042,0.00010778,0.00004758,-0.00012816,-0.00025147,-0.000001 59,0.00006312,0.00000355,-0.00000783,0.00000696,-0.00000903,-0.0000063 6,0.00005319,0.00008341,0.00000812,0.00001870,-0.00002123,-0.00000024, 0.00000016,0.00000553,-0.00000348,-0.00000399,0.00000137,0.00000091,-0 .00000499,0.00000143,0.00000562,-0.00001666,0.00000210,0.00007753,0.00 062653,-0.00037534,-0.00030658,0.00038187,-0.00075069,-0.01744574,-0.0 0584129,0.00716816,0.28073185,-0.06988551,-0.06751105,0.02563755,-0.00 148748,-0.00149272,0.00167941,0.00020046,0.00003462,-0.00113117,0.0001 6948,-0.00017133,-0.00004156,-0.00009764,0.00000687,-0.00013803,-0.000 12929,0.00021568,0.00015405,-0.00007048,0.00137652,-0.00006308,0.00004 190,-0.00013847,-0.00007195,0.00006809,-0.00014880,0.00004008,-0.00002 507,0.00003695,0.00011689,-0.00002891,-0.00001631,-0.00003146,0.000044 83,0.00000592,-0.00003050,0.00000875,-0.00003226,-0.00000435,0.0001729 1,0.00033538,0.00001122,-0.02516712,-0.01277837,0.00994756,0.00040630, 0.00078564,0.00052123,0.00012304,0.00027171,-0.00002296,0.00005800,0.0 0000043,-0.00012697,0.00003329,0.00013971,-0.00009053,-0.00006476,0.00 003087,0.00015212,0.00023022,-0.00028439,-0.00007815,0.00002981,0.0000 7839,0.00001333,-0.00002443,0.00000620,0.00000647,-0.00000894,0.000004 93,0.00009728,0.00000877,0.00002008,-0.00002015,-0.00000067,-0.0000006 1,0.00000312,-0.00000016,-0.00000612,0.00000222,-0.00000226,-0.0000040 3,0.00000170,0.00000065,-0.00000821,-0.00000549,-0.00004571,0.00017839 ,-0.00004188,-0.00060548,-0.00265809,-0.00188366,0.01750194,0.00723245 ,-0.00819531,0.07844280,0.07370242,0.07594794,0.02395643,-0.07833996,0 .03099633,0.00996267,-0.01414687,0.00179363,0.00080867,0.00113740,-0.0 0010426,0.00004418,0.00015725,-0.00013057,-0.00004781,-0.00025689,0.00 165168,0.00078991,-0.00005505,-0.00167859,-0.00039814,-0.00616821,-0.0 0017287,-0.00006592,-0.00000311,-0.00002601,-0.00005874,-0.00043490,-0 .00002760,-0.00002833,0.00059973,-0.00018003,-0.00006877,-0.00023882,0 .00004808,0.00001998,-0.00020551,-0.00001210,-0.00000043,0.00004017,-0 .00095704,-0.00044477,0.00000632,-0.01004415,-0.00159956,0.00634558,-0 .00003953,0.00016217,-0.00036045,-0.00028852,-0.00031452,-0.00034107,- 0.00000959,-0.00003382,-0.00011148,-0.00000643,0.00009204,0.00000366,- 0.00002216,0.00006405,0.00002436,0.00015458,0.00006520,0.00008548,0.00 001171,0.00004327,0.00001473,0.00000170,0.00000215,0.00001224,0.000017 39,-0.00000372,-0.00001995,-0.00000585,-0.00000465,0.00000457,0.000000 76,0.00000107,0.00000025,-0.00000094,0.00000135,0.00000076,0.00000268, 0.00000046,0.00000121,-0.00000628,-0.00000162,-0.00000045,-0.00035116, -0.00014037,-0.00116206,0.00002665,-0.00088603,-0.00045741,-0.00815423 ,-0.00388231,0.00360975,-0.08524796,-0.02603558,0.09143917,-0.01706491 ,-0.00182209,-0.00120029,-0.00020124,-0.00016982,0.00225918,-0.0000249 8,-0.00011962,-0.00119881,-0.00028991,-0.00011020,0.00039475,0.0000453 9,0.00004435,-0.00101476,0.00006439,0.00008210,0.00017689,-0.00003825, 0.00010008,-0.00219707,-0.00121705,-0.00003490,-0.00075377,0.00000065, 0.00001181,-0.00006984,-0.00000139,-0.00003623,0.00132435,-0.00028873, -0.00010625,-0.00045960,0.00030442,0.00012446,-0.00048028,-0.00000917, -0.00000488,-0.00007594,0.00012885,0.00009415,0.00006844,0.06237038,-0 .00800913,-0.00584512,-0.01692312,0.00536001,0.01068725,-0.00075685,0. 00229474,-0.00241137,0.00125887,0.00194278,0.00235601,-0.00011174,-0.0 0144094,-0.00359534,0.00036544,-0.00145724,0.00217691,-0.00165763,-0.0 0241267,-0.00128434,-0.00045428,0.00017938,-0.00020972,0.00004837,0.00 023129,0.00020149,-0.00027393,0.00061077,0.00545621,0.00038327,0.00133 069,-0.00114268,-0.00002985,-0.00005040,0.00019215,0.00002009,-0.00030 933,0.00001269,-0.00016144,-0.00025708,0.00002936,-0.00001763,-0.00011 374,0.00028868,-0.00046704,0.00001845,-0.00029279,-0.02039413,0.004207 42,0.00007715,-0.00159809,0.00027351,-0.00061042,-0.00089753,-0.000466 74,-0.00204129,0.09586102,-0.00967760,-0.00303095,-0.00089678,0.000087 03,0.00024680,0.00132241,-0.00008140,-0.00010326,-0.00057195,-0.000112 39,-0.00013167,0.00008174,0.00004463,-0.00012297,-0.00066248,-0.000339 65,0.00002899,0.00015005,-0.00037204,0.00084717,-0.00190135,0.00024710 ,-0.00175881,0.00158377,-0.00000496,0.00006883,-0.00003982,-0.00001112 ,-0.00010681,0.00077090,-0.00021250,-0.00004058,-0.00032129,0.00016721 ,0.00008148,-0.00028901,-0.00001195,0.00000745,-0.00003209,0.00001195, 0.00004901,0.00003350,-0.00858779,-0.02204882,0.00084593,0.00453494,-0 .00016095,-0.00326658,-0.00082013,-0.00102517,0.00179223,-0.00049123,- 0.00103308,-0.00191097,0.00044307,0.00178757,0.00053620,-0.00002916,0. 00014595,0.00101233,0.00054412,-0.00060421,-0.00088441,-0.00000150,0.0 0028671,-0.00001779,0.00000587,-0.00007156,-0.00001030,0.00004672,-0.0 0019321,-0.00118377,-0.00009767,-0.00032876,0.00026136,0.00000653,0.00 000943,-0.00004276,-0.00000857,0.00007221,0.00001472,0.00003700,0.0000 5682,0.00001041,-0.00001008,0.00000880,-0.00007257,0.00029978,0.000167 42,-0.00005768,0.01108888,0.00103571,-0.00160325,-0.00271662,0.0010247 8,-0.00103044,-0.00205999,-0.00038810,-0.00151176,0.11534425,0.2674296 8,-0.00713692,-0.00147389,0.00109339,0.00053258,0.00013236,0.00063286, -0.00032561,-0.00012917,0.00002353,-0.00026923,-0.00011104,0.00000855, 0.00013344,0.00011460,-0.00098040,-0.00154853,-0.00051115,-0.00011326, 0.00135051,0.00016732,-0.00305332,-0.00059226,0.00065650,0.00089558,0. 00005817,0.00000834,-0.00001911,-0.00013631,-0.00009853,0.00119010,-0. 00033036,-0.00011818,-0.00061231,0.00021146,0.00009212,-0.00049416,-0. 00001749,-0.00000933,-0.00000410,-0.00011177,-0.00003937,-0.00004813,- 0.00245973,-0.00211193,-0.01761593,0.00832944,-0.00285613,-0.00327058, 0.00250962,-0.00172398,0.00103537,-0.00066723,-0.00115085,-0.00058817, -0.00009021,0.00098836,0.00202654,-0.00006455,0.00095123,-0.00046999,0 .00207116,0.00052105,0.00032917,-0.00005255,-0.00014351,0.00008903,-0. 00005134,-0.00013575,-0.00006651,0.00020018,-0.00039908,-0.00359370,-0 .00028402,-0.00088170,0.00073723,0.00001936,0.00003393,-0.00012630,-0. 00001547,0.00019821,-0.00000611,0.00011189,0.00016674,-0.00001264,-0.0 0000602,0.00009170,-0.00011176,0.00003665,0.00003940,-0.00000952,-0.00 426584,-0.00001863,0.00147690,-0.00134284,-0.00039547,-0.00088263,-0.0 0152012,-0.00054481,-0.00095382,0.11951224,0.23685119,0.23873871,-0.00 338829,-0.00188845,0.00045681,-0.00001642,0.00002550,0.00055931,-0.000 01093,-0.00003068,-0.00015403,0.00000598,-0.00001345,0.00001861,-0.000 01743,0.00001477,-0.00008185,0.00008472,0.00003362,0.00002982,0.000437 19,0.00000541,0.00027115,-0.00030998,0.00005468,-0.00044587,-0.0000046 1,-0.00000979,-0.00000426,0.00001044,0.00000694,0.00010879,-0.00002035 ,-0.00000992,-0.00002948,0.00002336,0.00000940,-0.00003657,-0.00000352 ,0.00000365,-0.00001117,0.00004184,0.00002126,0.00001448,0.00150193,-0 .00740860,-0.00542719,-0.00080200,-0.00016906,-0.00048664,0.00026527,- 0.00090421,0.00150718,-0.00027628,-0.00064691,-0.00110377,0.00020996,0 .00130439,0.00058228,0.00007429,-0.00002970,0.00105226,0.00081130,0.00 012405,-0.00038692,-0.00030735,0.00035301,-0.00000592,-0.00002180,-0.0 0007989,-0.00005617,0.00005390,-0.00014564,-0.00126040,-0.00011799,-0. 00033981,0.00026349,0.00000665,0.00000962,-0.00005237,-0.00000136,0.00 007324,0.00000609,0.00003443,0.00006176,0.00000890,0.00000926,0.000019 73,-0.00007719,0.00002964,0.00011434,-0.00003082,-0.00073098,0.0007215 0,-0.00067232,-0.00145053,0.00027856,-0.00024845,-0.00089316,-0.000271 50,-0.00082875,-0.07624570,-0.11287364,-0.11102073,0.08183819,-0.00021 276,-0.00079119,0.00005883,-0.00008205,-0.00000375,0.00033733,-0.00000 394,-0.00007153,-0.00013222,-0.00002369,-0.00003777,0.00005047,0.00001 636,-0.00000989,-0.00003694,0.00010914,0.00000283,0.00001247,0.0004121 6,0.00026947,0.00065926,-0.00018032,-0.00008239,-0.00045046,-0.0000074 0,-0.00000405,0.00000042,0.00000535,0.00003649,0.00008597,-0.00001021, -0.00001408,-0.00001338,0.00001768,0.00000265,-0.00002436,-0.00000376, 0.00000804,-0.00000692,0.00000060,0.00000996,0.00000012,-0.00182967,0. 00139808,0.00094613,0.00081178,0.00053087,0.00027622,0.00018795,-0.000 29476,0.00013418,-0.00007664,-0.00005273,0.00006765,-0.00004057,0.0000 0948,0.00009243,-0.00004118,-0.00000527,-0.00008600,0.00054807,0.00009 124,-0.00024037,0.00015849,-0.00025779,-0.00002863,-0.00000214,-0.0000 0279,-0.00000535,0.00001503,-0.00004086,-0.00020900,-0.00001725,-0.000 04794,0.00004441,0.00000083,0.00000119,-0.00000506,-0.00000204,0.00001 088,-0.00000069,0.00000802,0.00000932,-0.00000001,-0.00000398,0.000003 36,-0.00001806,-0.00000197,0.00000182,-0.00000623,0.00061508,-0.000335 08,0.00041158,-0.00009565,0.00102687,-0.00031792,-0.00018470,0.0004261 7,-0.00007423,-0.12204306,-0.24282151,-0.22918318,0.12086964,0.2414343 3,0.00139323,0.00007598,0.00027119,0.00019723,0.00004004,-0.00019672,0 .00001319,0.00002487,0.00010580,-0.00004579,-0.00000445,-0.00007456,0. 00001381,-0.00002642,-0.00019983,-0.00045604,-0.00016785,-0.00001309,0 .00038629,0.00037699,-0.00089990,-0.00044743,-0.00036725,0.00083547,0. 00001070,0.00001857,-0.00000293,-0.00005731,-0.00003848,0.00020197,-0. 00006351,-0.00001963,-0.00013330,0.00003421,0.00001767,-0.00009055,-0. 00000218,-0.00000435,0.00000015,-0.00004528,-0.00002587,0.00000971,-0. 00060373,0.00129498,0.00040682,0.00133159,0.00041018,0.00031891,-0.000 07708,0.00012664,-0.00007485,-0.00000965,0.00000888,-0.00000680,-0.000 02126,-0.00009708,-0.00012083,0.00001315,0.00003422,-0.00023690,0.0000 6189,-0.00051767,-0.00005344,0.00013988,0.00003640,-0.00002312,0.00001 686,0.00000758,0.00002003,-0.00001616,0.00001291,0.00016038,0.00002025 ,0.00004178,-0.00003317,0.,-0.00000117,0.00000836,-0.00000096,-0.00000 793,0.00000064,-0.00000440,-0.00000831,-0.00000047,-0.00001213,-0.0000 0214,0.00000915,0.00002853,-0.00003095,0.00000590,-0.00050759,0.000107 39,-0.00038411,-0.00012973,0.00009131,0.00007493,0.00027901,0.00017555 ,0.00012446,-0.11934250,-0.22890064,-0.21723549,0.11731040,0.22753215, 0.21716829,-0.01068967,0.00660903,-0.00115317,-0.00021077,0.00009939,- 0.00224085,-0.00015473,-0.00015689,0.00057229,0.00022854,0.00004038,0. 00000741,0.00024956,0.00010944,0.00097852,-0.00007302,-0.00001106,-0.0 0063436,-0.00047855,-0.00002636,0.00097123,0.00020279,-0.00005937,-0.0 0084973,-0.00001459,-0.00001218,0.00004890,0.00001410,0.00003626,-0.00 126862,0.00032122,0.00011717,0.00048186,-0.00025120,-0.00011068,0.0004 1894,0.00001321,-0.00001249,0.00006531,0.00013891,0.00013368,-0.000053 17,0.04528889,-0.02550248,0.02837268,-0.01072411,0.00302203,-0.0106721 5,-0.00061495,-0.00216917,0.00170821,0.00024474,-0.00113038,-0.0017145 8,0.00002406,0.00064046,0.00225390,0.00082031,0.00058915,-0.00175773,0 .00136343,0.00187892,0.00128406,-0.00064109,0.00040105,-0.00021944,-0. 00003783,-0.00012939,-0.00016313,0.00005724,-0.00025503,-0.00286286,-0 .00027529,-0.00067074,0.00059926,0.00001313,0.00002703,-0.00010686,0.0 0000623,0.00015805,-0.00002771,0.00008908,0.00013858,-0.00000191,0.000 03766,0.00004519,-0.00019849,-0.00034759,0.00020802,0.00013131,-0.0213 9284,0.00971695,-0.00384272,-0.00011224,0.00160745,0.00161827,0.000443 20,0.00074649,-0.00037467,-0.02118778,0.00556888,-0.00335437,-0.000825 26,0.00104366,0.00056073,0.04018344,0.01188616,-0.01167088,0.00184810, 0.00060181,-0.00018099,0.00288883,-0.00014963,-0.00027329,-0.00089692, -0.00024173,-0.00033233,0.00071175,0.00020200,0.00014423,-0.00122220,0 .00019088,0.00013544,0.00005448,-0.00012795,0.00000096,-0.00073768,-0. 00004683,-0.00001533,0.00026563,0.00001613,-0.00001071,-0.00008404,0.0 0004696,0.00003072,0.00170204,-0.00038291,-0.00014698,-0.00059410,0.00 036284,0.00014553,-0.00062733,-0.00000893,-0.00001742,-0.00007376,0.00 022689,0.00024819,0.00006746,-0.03102879,-0.00546680,-0.01142819,0.004 01307,0.00042792,0.00396945,0.00001413,0.00075440,-0.00095962,-0.00003 071,0.00043376,0.00022934,0.00016104,0.00010727,-0.00070924,-0.0002643 9,0.00010554,0.00106262,-0.00092101,-0.00182933,-0.00075494,0.00023571 ,0.00037815,-0.00021427,-0.00002479,0.00003182,0.00005391,-0.00000373, 0.00010065,0.00072640,0.00006157,0.00014941,-0.00015778,-0.00000270,-0 .00000430,0.00002469,-0.00000125,-0.00004014,0.00001069,-0.00002037,-0 .00003576,0.00000528,-0.00002483,-0.00000877,0.00005398,0.00018531,0.0 0015301,-0.00024098,0.00314578,0.00101864,-0.00076659,0.00234418,-0.00 213494,-0.00265382,0.00330703,0.00142713,-0.00078723,0.00668980,0.0007 2610,0.00129067,0.00075263,-0.00037111,-0.00018588,-0.00385441,0.02134 682,0.00172858,-0.00037541,0.00116535,-0.00019611,0.00024828,0.0003220 3,0.00030525,-0.00019212,-0.00003903,-0.00011650,-0.00008172,0.0004660 1,0.00024640,0.00014141,-0.00034282,-0.00003277,-0.00000583,-0.0001825 5,-0.00021885,-0.00027528,0.00041128,-0.00003896,0.00000329,-0.0001243 9,-0.00000604,0.00001510,-0.00001273,0.00004114,0.00001733,0.00054602, -0.00009833,-0.00004210,-0.00018784,0.00009530,0.00003754,-0.00021644, -0.00000371,-0.00000600,-0.00001394,0.00004886,0.00013702,0.00000883,0 .01380154,-0.00397419,-0.01806291,-0.01099111,0.00365717,-0.00516085,- 0.00242912,-0.00078672,0.00171963,0.00025165,-0.00167903,-0.00125082,0 .00033542,0.00115877,0.00239968,0.00054855,0.00083586,-0.00064752,-0.0 0181746,0.00101568,-0.00164717,-0.00035943,0.00010634,-0.00025211,-0.0 0003302,-0.00016442,-0.00008835,0.00007597,-0.00039078,-0.00398179,-0. 00035239,-0.00096758,0.00081782,0.00001560,0.00003894,-0.00014379,-0.0 0000504,0.00021861,-0.00002667,0.00012576,0.00018376,0.00000679,0.0000 8824,0.00007103,-0.00014627,-0.00021914,0.00013591,0.00003944,0.001508 99,-0.00216035,0.00194565,0.00023669,-0.00075794,-0.00003479,-0.000140 43,-0.00020485,-0.00018402,-0.00219435,0.00016272,0.00186831,0.0001719 7,0.00012482,0.00009871,0.05740938,0.04103755,0.52365124,-0.00012155,0 .00069484,-0.00055536,-0.00014928,0.00062556,0.00082656,0.00021452,0.0 0005593,-0.00006479,-0.00012024,-0.00006140,0.00031104,0.00005039,0.00 004854,-0.00053627,0.00006141,0.00003928,0.00012809,-0.00017770,-0.000 16797,0.00005549,-0.00004252,-0.00000055,-0.00003743,0.00000162,0.0000 0487,-0.00002450,0.00003257,-0.00001808,0.00075899,-0.00016411,-0.0000 6026,-0.00026163,0.00014012,0.00006633,-0.00026231,-0.00001004,0.00001 190,-0.00002571,-0.00001749,-0.00004661,0.00003845,0.00390346,-0.00168 514,-0.00791806,-0.00210278,0.00070541,-0.00136858,-0.00056199,-0.0001 5585,0.00078097,0.00007616,-0.00081874,-0.00066296,0.00023741,0.000743 10,0.00057917,0.00011367,0.00021494,0.00020481,-0.00059777,0.00025722, -0.00047292,0.00000340,-0.00005112,0.00001272,-0.00001843,-0.00004858, -0.00000922,0.00001106,-0.00015722,-0.00122794,-0.00010978,-0.00030637 ,0.00025659,0.00000457,0.00001192,-0.00004064,-0.00000547,0.00006814,- 0.00000252,0.00004297,0.00005563,0.00000622,0.00002380,0.00001807,-0.0 0003730,-0.00008934,0.00009518,-0.00001064,-0.00111618,-0.00093535,0.0 0014754,0.00006194,-0.00025244,-0.00004514,0.00006054,0.00009443,0.000 05743,-0.00053876,0.00004204,0.00058679,0.00000558,0.00004313,0.000031 78,-0.02170824,0.00269106,-0.05778252,0.02260647,0.00090939,-0.0004937 4,0.00028528,0.00052328,-0.00053157,-0.00079403,-0.00008423,-0.0000116 8,0.00025626,0.00017396,0.00023881,-0.00074304,-0.00034733,-0.00018195 ,0.00061732,0.00001354,-0.00003800,0.00024280,0.00027207,0.00020907,-0 .00023962,0.00000104,-0.00001156,0.00003807,-0.00000494,0.00000079,0.0 0002955,-0.00006008,-0.00002460,-0.00093866,0.00019153,0.00007405,0.00 031858,-0.00018740,-0.00007903,0.00036587,0.00000944,-0.00000103,0.000 02481,-0.00012109,-0.00032008,-0.00004321,-0.00067860,0.00069773,0.003 96390,0.00065193,-0.00016059,0.00015618,0.00035425,-0.00018502,0.00071 054,-0.00004534,-0.00013177,-0.00049889,0.00013838,0.00048607,-0.00032 145,-0.00036217,-0.00025297,0.00064987,-0.00003525,-0.00017586,-0.0007 3726,0.00015205,0.00005045,-0.00004055,0.00000127,0.00000729,0.0000032 5,-0.00000265,0.00001653,0.00046148,0.00004158,0.00009417,-0.00008730, -0.00000260,-0.00000641,0.00001263,0.00000075,-0.00002359,0.00001116,- 0.00001733,-0.00001893,0.00000561,0.00000260,-0.00001887,0.00000352,-0 .00002504,-0.00001877,0.00003356,-0.00036102,0.00006137,-0.00010649,-0 .00029530,0.00011666,0.00004123,-0.00013605,-0.00067757,0.00037472,0.0 0002426,-0.00011047,-0.00026805,-0.00003646,-0.00002855,-0.00002802,0. 00116339,-0.00532661,-0.03728280,-0.00182182,0.00677620,0.00021982,-0. 00002992,0.00031883,0.00044541,-0.00021986,0.00046387,-0.00009929,-0.0 0036047,-0.00037776,-0.00000497,-0.00008157,0.00004017,0.00002169,0.00 003385,-0.00014500,-0.00001411,0.00001813,0.00001000,0.00004477,-0.000 12100,-0.00001414,-0.00001922,-0.00000441,0.00003759,-0.00000059,0.000 00407,-0.00000907,0.00000143,0.00001532,0.00013880,-0.00003842,-0.0000 1614,-0.00004018,0.00003931,0.00001129,-0.00004693,-0.00000050,-0.0000 0220,-0.00000339,0.00007849,0.00000943,-0.00001500,-0.00086487,0.00027 779,-0.00036863,-0.00121012,0.00000562,-0.00185425,-0.00052731,-0.0004 7686,0.00075395,-0.00002039,-0.00018932,-0.00019935,0.00005819,0.00012 345,0.00027169,0.00005899,0.00008917,-0.00010639,-0.00022143,0.0008293 2,0.00036560,0.00005776,-0.00004899,0.00000645,0.00000004,-0.00001622, -0.00001388,0.00000619,-0.00003642,-0.00036946,-0.00002603,-0.00009163 ,0.00008059,0.00000221,0.00000340,-0.00001344,-0.00000086,0.00002112,- 0.00000047,0.00001196,0.00001694,-0.00000149,-0.00000007,0.00000636,-0 .00001390,0.00004378,0.00002670,-0.00001720,-0.00004422,-0.00026953,0. 00018230,0.00014582,-0.00012772,-0.00013588,0.00001265,0.00020264,-0.0 0016706,0.00120652,-0.00022176,0.00012266,0.00005934,0.00000455,-0.000 04082,-0.06598573,-0.03290830,-0.50272001,0.06656378,0.03352319,0.5038 8118\\0.00000335,0.00000099,-0.00000502,-0.00000032,0.00000347,0.00000 216,0.00000417,-0.00000651,-0.00000154,0.00000069,-0.00000314,0.000006 01,0.00000680,-0.00000153,0.00019004,0.00000389,0.00000257,0.00000718, 0.00000518,0.00000099,-0.00000433,0.00000120,0.00000026,0.00000366,0.0 0000162,0.00000316,0.00000083,0.00000184,-0.00000052,-0.00017811,-0.00 000439,-0.00000889,-0.00001217,0.00001140,0.00000560,-0.00001109,0.000 00470,-0.00000413,-0.00000032,0.00000356,-0.00000364,-0.00000075,-0.00 000977,-0.00000106,0.00000210,0.00000180,-0.00000323,0.00000007,0.0000 0818,-0.00000276,0.00000115,-0.00000338,0.00000081,-0.00000068,0.00000 344,-0.00000114,-0.00000147,-0.00000323,0.00000005,0.00000013,-0.00001 397,0.00000384,-0.00000113,-0.00000710,0.00000215,-0.00000024,-0.00000 666,0.00000196,-0.00000039,-0.00001509,0.00000366,0.00000307,0.0000015 8,0.00000018,-0.00000077,-0.00000261,-0.00000009,0.00000017,-0.0000024 0,0.00000104,-0.00000125,-0.00000268,-0.00000018,0.00000038,0.00000054 ,-0.00000035,0.00000017,0.00000235,-0.00000060,-0.00000018,-0.00000081 ,0.00000577,0.00000257,-0.00000019,-0.00000063,0.00000320,0.00000238,- 0.00000200,-0.00000044,-0.00000393,-0.00000719,0.00000911,-0.00000031, 0.00001362,-0.00000727,0.00000934,-0.00000135,-0.00000421,-0.00000117, -0.00000119,-0.00000065\\\@ The archive entry for this job was punched. THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 11 hours 23 minutes 24.5 seconds. Elapsed time: 0 days 0 hours 42 minutes 54.5 seconds. File lengths (MBytes): RWF= 1520 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 31 14:26:28 2025.