Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/237323/Gau-570289.inp" -scrdir="/scratch/webmo-1704971/237323/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 570290. 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). 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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 30-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; --------------------------------------------- C15H14O4N(-1) (Z) intermediate E1cB TS2 (H2O) --------------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 9 B13 10 A12 11 D11 0 H 14 B14 9 A13 10 D12 0 H 13 B15 14 A14 9 D13 0 N 12 B16 11 A15 10 D14 0 O 17 B17 12 A16 11 D15 0 O 17 B18 12 A17 11 D16 0 H 11 B19 12 A18 13 D17 0 H 10 B20 11 A19 12 D18 0 H 8 B21 9 A20 10 D19 0 H 7 B22 8 A21 9 D20 0 C 6 B23 7 A22 8 D21 0 C 3 B24 4 A23 5 D22 0 H 25 B25 3 A24 4 D23 0 H 24 B26 25 A25 3 D24 0 H 5 B27 6 A26 7 D25 0 H 4 B28 5 A27 6 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 O 7 B32 8 A31 9 D30 0 H 33 B33 7 A32 8 D31 0 Variables: B1 1.42834 B2 1.36296 B3 1.39719 B4 1.39051 B5 1.39865 B6 1.46567 B7 1.38286 B8 1.4204 B9 1.42553 B10 1.3717 B11 1.40592 B12 1.40617 B13 1.42602 B14 1.08183 B15 1.08062 B16 1.41619 B17 1.24843 B18 1.2485 B19 1.08056 B20 1.08395 B21 1.08446 B22 1.07977 B23 1.40431 B24 1.39848 B25 1.08329 B26 1.08425 B27 1.08286 B28 1.08078 B29 1.08724 B30 1.09269 B31 1.09269 B32 2.19021 B33 0.96549 A1 118.42507 A2 124.54305 A3 119.77469 A4 121.84094 A5 123.50394 A6 123.57592 A7 125.52939 A8 119.59122 A9 122.19976 A10 119.68409 A11 119.8166 A12 116.44793 A13 119.74014 A14 120.6154 A15 120.10421 A16 119.16474 A17 119.23649 A18 119.45959 A19 119.22106 A20 115.68792 A21 118.31849 A22 119.23435 A23 119.34515 A24 118.98716 A25 119.12564 A26 120.06322 A27 119.22922 A28 105.79969 A29 111.13545 A30 111.15402 A31 109.60812 A32 96.42973 D1 -0.29153 D2 -179.86219 D3 -0.17187 D4 179.14597 D5 -29.99998 D6 11.44912 D7 147.08844 D8 -179.57887 D9 -0.10155 D10 -0.20553 D11 0.50302 D12 178.93569 D13 179.9756 D14 -179.94452 D15 -0.03213 D16 -179.99044 D17 179.78572 D18 -179.98419 D19 -34.69266 D20 166.98881 D21 149.37496 D22 0.26737 D23 179.92143 D24 179.65206 D25 -1.60466 D26 179.68824 D27 -179.92563 D28 -61.15329 D29 61.29609 D30 -99.75763 D31 -31.11412 Add virtual bond connecting atoms O33 and C7 Dist= 4.14D+00. Add virtual bond connecting atoms O33 and H23 Dist= 4.40D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4283 calculate D2E/DX2 analytically ! ! R2 R(1,30) 1.0872 calculate D2E/DX2 analytically ! ! R3 R(1,31) 1.0927 calculate D2E/DX2 analytically ! ! R4 R(1,32) 1.0927 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.363 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3972 calculate D2E/DX2 analytically ! ! R7 R(3,25) 1.3985 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3905 calculate D2E/DX2 analytically ! ! R9 R(4,29) 1.0808 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3986 calculate D2E/DX2 analytically ! ! R11 R(5,28) 1.0829 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4657 calculate D2E/DX2 analytically ! ! R13 R(6,24) 1.4043 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(7,23) 1.0798 calculate D2E/DX2 analytically ! ! R16 R(7,33) 2.1902 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.4204 calculate D2E/DX2 analytically ! ! R18 R(8,22) 1.0845 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.4255 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.426 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.3717 calculate D2E/DX2 analytically ! ! R22 R(10,21) 1.0839 calculate D2E/DX2 analytically ! ! R23 R(11,12) 1.4059 calculate D2E/DX2 analytically ! ! R24 R(11,20) 1.0806 calculate D2E/DX2 analytically ! ! R25 R(12,13) 1.4062 calculate D2E/DX2 analytically ! ! R26 R(12,17) 1.4162 calculate D2E/DX2 analytically ! ! R27 R(13,14) 1.372 calculate D2E/DX2 analytically ! ! R28 R(13,16) 1.0806 calculate D2E/DX2 analytically ! ! R29 R(14,15) 1.0818 calculate D2E/DX2 analytically ! ! R30 R(17,18) 1.2484 calculate D2E/DX2 analytically ! ! R31 R(17,19) 1.2485 calculate D2E/DX2 analytically ! ! R32 R(23,33) 2.3308 calculate D2E/DX2 analytically ! ! R33 R(24,25) 1.3835 calculate D2E/DX2 analytically ! ! R34 R(24,27) 1.0843 calculate D2E/DX2 analytically ! ! R35 R(25,26) 1.0833 calculate D2E/DX2 analytically ! ! R36 R(33,34) 0.9655 calculate D2E/DX2 analytically ! ! A1 A(2,1,30) 105.7997 calculate D2E/DX2 analytically ! ! A2 A(2,1,31) 111.1355 calculate D2E/DX2 analytically ! ! A3 A(2,1,32) 111.154 calculate D2E/DX2 analytically ! ! A4 A(30,1,31) 109.5005 calculate D2E/DX2 analytically ! ! A5 A(30,1,32) 109.4971 calculate D2E/DX2 analytically ! ! A6 A(31,1,32) 109.6707 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.4251 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 124.543 calculate D2E/DX2 analytically ! ! A9 A(2,3,25) 116.1117 calculate D2E/DX2 analytically ! ! A10 A(4,3,25) 119.3451 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.7747 calculate D2E/DX2 analytically ! ! A12 A(3,4,29) 120.9959 calculate D2E/DX2 analytically ! ! A13 A(5,4,29) 119.2292 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.8409 calculate D2E/DX2 analytically ! ! A15 A(4,5,28) 118.0917 calculate D2E/DX2 analytically ! ! A16 A(6,5,28) 120.0632 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 123.5039 calculate D2E/DX2 analytically ! ! A18 A(5,6,24) 117.2589 calculate D2E/DX2 analytically ! ! A19 A(7,6,24) 119.2344 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 123.5759 calculate D2E/DX2 analytically ! ! A21 A(6,7,23) 113.908 calculate D2E/DX2 analytically ! ! A22 A(6,7,33) 95.6419 calculate D2E/DX2 analytically ! ! A23 A(8,7,23) 118.3185 calculate D2E/DX2 analytically ! ! A24 A(8,7,33) 109.6081 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 125.5294 calculate D2E/DX2 analytically ! ! A26 A(7,8,22) 118.7595 calculate D2E/DX2 analytically ! ! A27 A(9,8,22) 115.6879 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 119.5912 calculate D2E/DX2 analytically ! ! A29 A(8,9,14) 123.9608 calculate D2E/DX2 analytically ! ! A30 A(10,9,14) 116.4479 calculate D2E/DX2 analytically ! ! A31 A(9,10,11) 122.1998 calculate D2E/DX2 analytically ! ! A32 A(9,10,21) 118.5791 calculate D2E/DX2 analytically ! ! A33 A(11,10,21) 119.2211 calculate D2E/DX2 analytically ! ! A34 A(10,11,12) 119.6841 calculate D2E/DX2 analytically ! ! A35 A(10,11,20) 120.8563 calculate D2E/DX2 analytically ! ! A36 A(12,11,20) 119.4596 calculate D2E/DX2 analytically ! ! A37 A(11,12,13) 119.8166 calculate D2E/DX2 analytically ! ! A38 A(11,12,17) 120.1042 calculate D2E/DX2 analytically ! ! A39 A(13,12,17) 120.0787 calculate D2E/DX2 analytically ! ! A40 A(12,13,14) 120.1256 calculate D2E/DX2 analytically ! ! A41 A(12,13,16) 119.258 calculate D2E/DX2 analytically ! ! A42 A(14,13,16) 120.6154 calculate D2E/DX2 analytically ! ! A43 A(9,14,13) 121.7232 calculate D2E/DX2 analytically ! ! A44 A(9,14,15) 119.7401 calculate D2E/DX2 analytically ! ! A45 A(13,14,15) 118.5352 calculate D2E/DX2 analytically ! ! A46 A(12,17,18) 119.1647 calculate D2E/DX2 analytically ! ! A47 A(12,17,19) 119.2365 calculate D2E/DX2 analytically ! ! A48 A(18,17,19) 121.5988 calculate D2E/DX2 analytically ! ! A49 A(6,24,25) 121.719 calculate D2E/DX2 analytically ! ! A50 A(6,24,27) 119.1552 calculate D2E/DX2 analytically ! ! A51 A(25,24,27) 119.1256 calculate D2E/DX2 analytically ! ! A52 A(3,25,24) 120.0587 calculate D2E/DX2 analytically ! ! A53 A(3,25,26) 118.9872 calculate D2E/DX2 analytically ! ! A54 A(24,25,26) 120.954 calculate D2E/DX2 analytically ! ! A55 A(7,33,34) 96.4297 calculate D2E/DX2 analytically ! ! A56 A(23,33,34) 94.19 calculate D2E/DX2 analytically ! ! D1 D(30,1,2,3) -179.9256 calculate D2E/DX2 analytically ! ! D2 D(31,1,2,3) -61.1533 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) 61.2961 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -0.2915 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,25) 179.5827 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -179.8622 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,29) 0.2802 calculate D2E/DX2 analytically ! ! D8 D(25,3,4,5) 0.2674 calculate D2E/DX2 analytically ! ! D9 D(25,3,4,29) -179.5902 calculate D2E/DX2 analytically ! ! D10 D(2,3,25,24) -179.8251 calculate D2E/DX2 analytically ! ! D11 D(2,3,25,26) 0.0403 calculate D2E/DX2 analytically ! ! D12 D(4,3,25,24) 0.0561 calculate D2E/DX2 analytically ! ! D13 D(4,3,25,26) 179.9214 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) -0.1719 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,28) -179.4355 calculate D2E/DX2 analytically ! ! D16 D(29,4,5,6) 179.6882 calculate D2E/DX2 analytically ! ! D17 D(29,4,5,28) 0.4246 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 179.146 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,24) -0.2404 calculate D2E/DX2 analytically ! ! D20 D(28,5,6,7) -1.6047 calculate D2E/DX2 analytically ! ! D21 D(28,5,6,24) 179.0089 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) -30.0 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,23) 173.4983 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,33) 88.0554 calculate D2E/DX2 analytically ! ! D25 D(24,6,7,8) 149.375 calculate D2E/DX2 analytically ! ! D26 D(24,6,7,23) -7.1268 calculate D2E/DX2 analytically ! ! D27 D(24,6,7,33) -92.5696 calculate D2E/DX2 analytically ! ! D28 D(5,6,24,25) 0.5727 calculate D2E/DX2 analytically ! ! D29 D(5,6,24,27) -179.5682 calculate D2E/DX2 analytically ! ! D30 D(7,6,24,25) -178.8409 calculate D2E/DX2 analytically ! ! D31 D(7,6,24,27) 1.0181 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) 11.4491 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,22) -166.7199 calculate D2E/DX2 analytically ! ! D34 D(23,7,8,9) 166.9888 calculate D2E/DX2 analytically ! ! D35 D(23,7,8,22) -11.1803 calculate D2E/DX2 analytically ! ! D36 D(33,7,8,9) -99.7576 calculate D2E/DX2 analytically ! ! D37 D(33,7,8,22) 82.0733 calculate D2E/DX2 analytically ! ! D38 D(6,7,33,34) -159.8064 calculate D2E/DX2 analytically ! ! D39 D(8,7,33,34) -31.1141 calculate D2E/DX2 analytically ! ! D40 D(7,8,9,10) 147.0884 calculate D2E/DX2 analytically ! ! D41 D(7,8,9,14) -33.0 calculate D2E/DX2 analytically ! ! D42 D(22,8,9,10) -34.6927 calculate D2E/DX2 analytically ! ! D43 D(22,8,9,14) 145.2189 calculate D2E/DX2 analytically ! ! D44 D(8,9,10,11) -179.5789 calculate D2E/DX2 analytically ! ! D45 D(8,9,10,21) 0.3045 calculate D2E/DX2 analytically ! ! D46 D(14,9,10,11) 0.503 calculate D2E/DX2 analytically ! ! D47 D(14,9,10,21) -179.6136 calculate D2E/DX2 analytically ! ! D48 D(8,9,14,13) 179.4596 calculate D2E/DX2 analytically ! ! D49 D(8,9,14,15) -0.9785 calculate D2E/DX2 analytically ! ! D50 D(10,9,14,13) -0.6262 calculate D2E/DX2 analytically ! ! D51 D(10,9,14,15) 178.9357 calculate D2E/DX2 analytically ! ! D52 D(9,10,11,12) -0.1016 calculate D2E/DX2 analytically ! ! D53 D(9,10,11,20) 179.9073 calculate D2E/DX2 analytically ! ! D54 D(21,10,11,12) -179.9842 calculate D2E/DX2 analytically ! ! D55 D(21,10,11,20) 0.0247 calculate D2E/DX2 analytically ! ! D56 D(10,11,12,13) -0.2055 calculate D2E/DX2 analytically ! ! D57 D(10,11,12,17) -179.9445 calculate D2E/DX2 analytically ! ! D58 D(20,11,12,13) 179.7857 calculate D2E/DX2 analytically ! ! D59 D(20,11,12,17) 0.0467 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,14) 0.0832 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,16) -179.5491 calculate D2E/DX2 analytically ! ! D62 D(17,12,13,14) 179.8223 calculate D2E/DX2 analytically ! ! D63 D(17,12,13,16) 0.1899 calculate D2E/DX2 analytically ! ! D64 D(11,12,17,18) -0.0321 calculate D2E/DX2 analytically ! ! D65 D(11,12,17,19) -179.9904 calculate D2E/DX2 analytically ! ! D66 D(13,12,17,18) -179.7704 calculate D2E/DX2 analytically ! ! D67 D(13,12,17,19) 0.2713 calculate D2E/DX2 analytically ! ! D68 D(12,13,14,9) 0.3483 calculate D2E/DX2 analytically ! ! D69 D(12,13,14,15) -179.2187 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,9) 179.9756 calculate D2E/DX2 analytically ! ! D71 D(16,13,14,15) 0.4086 calculate D2E/DX2 analytically ! ! D72 D(34,23,33,7) 95.8911 calculate D2E/DX2 analytically ! ! D73 D(6,24,25,3) -0.4889 calculate D2E/DX2 analytically ! ! D74 D(6,24,25,26) 179.6484 calculate D2E/DX2 analytically ! ! D75 D(27,24,25,3) 179.6521 calculate D2E/DX2 analytically ! ! D76 D(27,24,25,26) -0.2106 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= 178 maximum allowed number of steps= 204. 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 8 0 0.000000 0.000000 1.428337 3 6 0 1.198645 0.000000 2.077120 4 6 0 2.443193 -0.005856 1.442128 5 6 0 3.606803 -0.008171 2.203397 6 6 0 3.573805 -0.001229 3.601638 7 6 0 4.776280 -0.021591 4.439396 8 6 0 5.962300 -0.623275 4.060413 9 6 0 6.269131 -1.093807 2.755814 10 6 0 7.612997 -1.034264 2.283980 11 6 0 7.967580 -1.465647 1.031083 12 6 0 6.986017 -1.988768 0.171148 13 6 0 5.650076 -2.070059 0.602390 14 6 0 5.304360 -1.638683 1.858108 15 1 0 4.271474 -1.724969 2.168035 16 1 0 4.904269 -2.480455 -0.063257 17 7 0 7.342416 -2.437801 -1.123818 18 8 0 8.534262 -2.361673 -1.487539 19 8 0 6.457676 -2.899277 -1.874163 20 1 0 8.993001 -1.409070 0.695051 21 1 0 8.375795 -0.632031 2.940708 22 1 0 6.727985 -0.785925 4.810963 23 1 0 4.577122 0.098938 5.493773 24 6 0 2.310678 0.013495 4.215133 25 6 0 1.142211 0.009146 3.474432 26 1 0 0.174215 0.014951 3.960716 27 1 0 2.249300 0.026339 5.297569 28 1 0 4.556502 -0.003310 1.683161 29 1 0 2.517917 -0.006330 0.363939 30 1 0 -1.046159 0.001358 -0.296027 31 1 0 0.491722 0.892715 -0.393994 32 1 0 0.489437 -0.893829 -0.394326 33 8 0 5.038888 2.152183 4.492004 34 1 0 5.972429 2.142386 4.738110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428337 0.000000 3 C 2.398161 1.362964 0.000000 4 C 2.837069 2.443239 1.397193 0.000000 5 C 4.226589 3.689148 2.411481 1.390513 0.000000 6 C 5.073843 4.182741 2.822329 2.437579 1.398648 7 C 6.520855 5.646219 4.287223 3.798310 2.523400 8 C 7.240473 6.547161 5.197531 4.429530 3.061899 9 C 6.934906 6.500816 5.231334 4.188939 2.927756 10 C 8.015235 7.730430 6.500493 5.337904 4.136297 11 C 8.166614 8.110997 7.004341 5.728770 4.744990 12 C 7.265599 7.371578 6.409493 5.117088 4.412696 13 C 6.047427 6.073771 5.125935 3.905150 3.315052 14 C 5.854407 5.568323 4.426075 3.320458 2.378969 15 H 5.091305 4.665636 3.525062 2.612452 1.841313 16 H 5.496227 5.694678 4.946263 3.800884 3.596293 17 N 7.817730 8.146621 7.344031 6.041591 5.561318 18 O 8.979081 9.322739 8.490911 7.157789 6.591041 19 O 7.322559 7.811139 7.188592 5.956992 5.754343 20 H 9.129219 9.132209 8.040371 6.739964 5.766172 21 H 8.899504 8.534674 7.256495 6.150903 4.865810 22 H 8.308359 7.571369 6.218133 5.506088 4.140782 23 H 7.151320 6.122712 4.805977 4.580444 3.432137 24 C 4.806949 3.620172 2.409958 2.776237 2.393219 25 C 3.657377 2.343338 1.398481 2.413097 2.773093 26 H 3.964574 2.538409 2.144205 3.389982 3.856341 27 H 5.755370 4.475601 3.387604 3.860448 3.379040 28 H 4.857443 4.563623 3.380890 2.127012 1.082865 29 H 2.544091 2.733659 2.162293 1.080776 2.137588 30 H 1.087236 2.016899 3.266646 3.898309 5.281787 31 H 1.092686 2.087970 2.720861 2.826130 4.154728 32 H 1.092690 2.088200 2.722123 2.824575 4.153376 33 O 7.085223 6.277606 5.021058 4.549342 3.457704 34 H 7.918927 7.156418 5.870238 5.285257 4.079932 6 7 8 9 10 6 C 0.000000 7 C 1.465673 0.000000 8 C 2.510443 1.382858 0.000000 9 C 3.028849 2.492529 1.420396 0.000000 10 C 4.372465 3.703821 2.459558 1.425535 0.000000 11 C 5.296936 4.887361 3.729286 2.449019 1.371704 12 C 5.230847 5.193329 4.247228 2.827610 2.401716 13 C 4.193620 4.436481 3.761462 2.444081 2.784543 14 C 2.952282 3.091424 2.512784 1.426024 2.424148 15 H 2.348028 2.883645 2.766535 2.175886 3.414131 16 H 4.620405 5.131888 4.644695 3.425317 3.864996 17 N 6.516843 6.585778 5.663345 4.243796 3.695433 18 O 7.488494 7.397768 6.357419 4.974369 4.103060 19 O 6.833725 7.139272 6.375326 4.973124 4.701404 20 H 6.308561 5.807405 4.596550 3.430102 2.137659 21 H 4.888133 3.946544 2.660596 2.164592 1.083948 22 H 3.468006 2.128714 1.084460 2.128139 2.688970 23 H 2.144027 1.079770 2.120102 3.432486 4.561081 24 C 1.404309 2.476029 3.709955 4.361775 5.739490 25 C 2.434941 3.760127 4.896589 5.293224 6.661602 26 H 3.418539 4.627037 5.824019 6.311032 7.697257 27 H 2.152036 2.669155 3.967232 4.886132 6.243064 28 H 2.155517 2.765044 2.830539 2.296272 3.281161 29 H 3.405528 4.659376 5.090021 4.579877 5.541033 30 H 6.044491 7.505035 8.275702 8.001661 9.094501 31 H 5.124788 6.523423 7.215760 6.873573 7.848398 32 H 5.126187 6.519409 7.061879 6.585456 7.611712 33 O 2.752527 2.190211 2.956709 3.881277 4.653478 34 H 3.411752 2.490542 2.847499 3.806635 4.336510 11 12 13 14 15 11 C 0.000000 12 C 1.405920 0.000000 13 C 2.433088 1.406171 0.000000 14 C 2.794039 2.407564 1.372018 0.000000 15 H 3.875708 3.380221 2.114445 1.081829 0.000000 16 H 3.407534 2.151831 1.080619 2.135485 2.439232 17 N 2.445304 1.416188 2.445208 3.699209 4.557972 18 O 2.732663 2.299426 3.573705 4.706202 5.651546 19 O 3.574292 2.300320 2.733703 4.104764 4.743190 20 H 1.080558 2.153719 3.408906 3.874466 4.956036 21 H 2.123258 3.382704 3.868489 3.408677 4.317058 22 H 4.035605 4.800135 4.530229 3.387219 3.728447 23 H 5.818826 6.204163 5.457235 4.094663 3.805337 24 C 6.657821 6.497821 5.342724 4.152998 3.325295 25 C 7.398015 7.003814 5.735204 4.759341 3.808689 26 H 8.456445 8.048376 6.753567 5.785659 4.798807 27 H 7.288873 7.264802 6.164810 4.892401 4.117068 28 H 3.768168 3.482926 2.575932 1.806749 1.811203 29 H 5.680978 4.891947 3.758491 3.558284 3.046875 30 H 9.228262 8.288227 7.066646 6.903559 6.109749 31 H 7.967507 7.127285 6.031536 5.885696 5.263344 32 H 7.634226 6.612429 5.386015 5.367659 4.643307 33 O 5.800337 6.293536 5.773213 4.623694 4.584983 34 H 5.544418 6.241068 5.912088 4.799708 4.945196 16 17 18 19 20 16 H 0.000000 17 N 2.659167 0.000000 18 O 3.901223 1.248433 0.000000 19 O 2.422368 1.248496 2.179612 0.000000 20 H 4.294254 2.662894 2.425199 3.905055 0.000000 21 H 4.948936 4.566077 4.756695 5.657082 2.455140 22 H 5.473151 6.190949 6.739195 7.016426 4.739128 23 H 6.135216 7.607524 8.393586 8.173877 6.693415 24 C 5.590270 7.735092 8.768973 7.922207 7.685578 25 C 5.732925 8.097777 9.213270 8.082114 8.448147 26 H 6.692743 9.124230 10.257787 9.056513 9.511224 27 H 6.486242 8.558390 9.552018 8.814954 8.289818 28 H 3.050764 4.644050 5.606941 4.965445 4.757630 29 H 3.463880 5.603682 6.721013 5.375866 6.633552 30 H 6.451447 8.775131 9.939220 8.198277 10.186082 31 H 5.564012 7.652253 8.744674 7.222375 8.874456 32 H 4.702950 7.062530 8.250388 6.467737 8.588528 33 O 6.498451 7.609971 8.267253 8.249746 6.537154 34 H 6.750166 7.564203 8.099891 8.329225 6.171143 21 22 23 24 25 21 H 0.000000 22 H 2.497361 0.000000 23 H 4.634908 2.423928 0.000000 24 C 6.231092 4.528431 2.603649 0.000000 25 C 7.281531 5.798217 3.985525 1.383463 0.000000 26 H 8.290049 6.657043 4.662929 2.151558 1.083292 27 H 6.597135 4.577683 2.337204 1.084251 2.133019 28 H 4.069854 3.887284 3.812040 3.384508 3.855669 29 H 6.430083 6.173205 5.528707 3.856817 3.401172 30 H 9.982528 9.334800 8.071716 5.623084 4.359517 31 H 8.695038 8.294600 7.210158 5.032463 4.021013 32 H 8.566542 8.125649 7.236330 5.038578 4.026011 33 O 4.614468 3.404008 2.330791 3.477611 4.562034 34 H 4.087078 3.025092 2.587197 4.267798 5.429419 26 27 28 29 30 26 H 0.000000 27 H 2.468457 0.000000 28 H 4.938828 4.288124 0.000000 29 H 4.293041 4.941046 2.428206 0.000000 30 H 4.428246 6.492226 5.941971 3.624673 0.000000 31 H 4.453626 6.019434 4.651867 2.342693 1.780223 32 H 4.460004 6.028391 4.652956 2.340375 1.780190 33 O 5.339950 3.598604 3.573297 5.296735 8.036112 34 H 6.224918 4.318836 3.992690 5.973609 8.898714 31 32 33 34 31 H 0.000000 32 H 1.786545 0.000000 33 O 6.792345 7.338387 0.000000 34 H 7.611722 8.100846 0.965486 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.452613 -3.500190 0.555445 2 8 0 4.023071 -2.315844 -0.003168 3 6 0 3.260354 -1.187161 -0.047971 4 6 0 1.943809 -1.101879 0.412011 5 6 0 1.255103 0.102198 0.315017 6 6 0 1.844013 1.247158 -0.231305 7 6 0 1.146638 2.529051 -0.367748 8 6 0 -0.218724 2.640594 -0.556537 9 6 0 -1.160030 1.585943 -0.418052 10 6 0 -2.474023 1.872711 0.054532 11 6 0 -3.422185 0.894791 0.216500 12 6 0 -3.105294 -0.439983 -0.091020 13 6 0 -1.821604 -0.762240 -0.566001 14 6 0 -0.879877 0.222388 -0.727532 15 1 0 0.095326 -0.052424 -1.106758 16 1 0 -1.590077 -1.789991 -0.806542 17 7 0 -4.077758 -1.456547 0.071767 18 8 0 -5.213383 -1.150679 0.490559 19 8 0 -3.778848 -2.636473 -0.206027 20 1 0 -4.411469 1.136441 0.577786 21 1 0 -2.726349 2.899288 0.294147 22 1 0 -0.626560 3.597380 -0.863595 23 1 0 1.778173 3.336961 -0.705901 24 6 0 3.170803 1.137234 -0.678104 25 6 0 3.869615 -0.053940 -0.596022 26 1 0 4.890994 -0.126248 -0.949687 27 1 0 3.659769 2.007906 -1.100529 28 1 0 0.239360 0.140150 0.688409 29 1 0 1.449333 -1.959189 0.846280 30 1 0 4.226681 -4.260868 0.490094 31 1 0 3.177158 -3.349060 1.601985 32 1 0 2.576421 -3.821729 -0.012773 33 8 0 1.676934 3.275507 1.621879 34 1 0 0.976087 3.937063 1.679497 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4663658 0.2028683 0.1492986 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1458.9954578667 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.31D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 8.82D-07 NBFU= 621 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= 21035712. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 871. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2344 2256. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 871. Iteration 1 A^-1*A deviation from orthogonality is 6.72D-15 for 1320 1238. EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.02569 SCF Done: E(RB3LYP) = -935.894247771 A.U. after 20 cycles NFock= 20 Conv=0.78D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 621 NBasis= 624 NAE= 72 NBE= 72 NFC= 0 NFV= 0 NROrb= 621 NOA= 72 NOB= 72 NVA= 549 NVB= 549 **** Warning!!: The largest alpha MO coefficient is 0.13177217D+03 **** Warning!!: The smallest alpha delta epsilon is 0.79911867D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 35 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=1111111111111111111111111111111111 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 99 vectors produced by pass 0 Test12= 3.95D-14 1.00D-09 XBig12= 2.39D-01 2.34D-01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.95D-14 1.00D-09 XBig12= 7.12D-02 1.07D-01. 99 vectors produced by pass 2 Test12= 3.95D-14 1.00D-09 XBig12= 1.13D-03 4.09D-03. 99 vectors produced by pass 3 Test12= 3.95D-14 1.00D-09 XBig12= 5.11D-06 2.47D-04. 99 vectors produced by pass 4 Test12= 3.95D-14 1.00D-09 XBig12= 1.53D-08 1.08D-05. 96 vectors produced by pass 5 Test12= 3.95D-14 1.00D-09 XBig12= 3.24D-11 4.23D-07. 48 vectors produced by pass 6 Test12= 3.95D-14 1.00D-09 XBig12= 5.46D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 639 with 105 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16170 -19.14408 -19.14349 -19.02821 -14.53682 Alpha occ. eigenvalues -- -10.23890 -10.22138 -10.22013 -10.19770 -10.19545 Alpha occ. eigenvalues -- -10.18917 -10.18538 -10.17869 -10.17777 -10.17690 Alpha occ. eigenvalues -- -10.17580 -10.17471 -10.17326 -10.17043 -10.15388 Alpha occ. eigenvalues -- -1.20908 -1.07345 -1.03333 -0.88700 -0.87051 Alpha occ. eigenvalues -- -0.86095 -0.82372 -0.78462 -0.77236 -0.75473 Alpha occ. eigenvalues -- -0.74638 -0.70893 -0.68389 -0.63584 -0.61688 Alpha occ. eigenvalues -- -0.60583 -0.59349 -0.55990 -0.55567 -0.53699 Alpha occ. eigenvalues -- -0.52368 -0.51586 -0.50135 -0.49273 -0.47372 Alpha occ. eigenvalues -- -0.46987 -0.46589 -0.45212 -0.44023 -0.43709 Alpha occ. eigenvalues -- -0.43341 -0.42591 -0.41325 -0.39404 -0.38441 Alpha occ. eigenvalues -- -0.37935 -0.36488 -0.35988 -0.35501 -0.34899 Alpha occ. eigenvalues -- -0.33524 -0.33212 -0.31588 -0.31104 -0.30088 Alpha occ. eigenvalues -- -0.28809 -0.27277 -0.26448 -0.25114 -0.22183 Alpha occ. eigenvalues -- -0.21513 -0.17991 Alpha virt. eigenvalues -- -0.10000 -0.04212 -0.02363 -0.00831 0.00173 Alpha virt. eigenvalues -- 0.01136 0.01306 0.01535 0.02835 0.02884 Alpha virt. eigenvalues -- 0.03481 0.03763 0.04019 0.04682 0.05027 Alpha virt. eigenvalues -- 0.05337 0.05695 0.06195 0.06899 0.07344 Alpha virt. eigenvalues -- 0.08008 0.08628 0.08691 0.09189 0.09533 Alpha virt. eigenvalues -- 0.09929 0.10310 0.10652 0.11308 0.12190 Alpha virt. eigenvalues -- 0.12443 0.12683 0.13249 0.13546 0.13923 Alpha virt. eigenvalues -- 0.14367 0.14789 0.14842 0.15194 0.15500 Alpha virt. eigenvalues -- 0.16017 0.16110 0.16421 0.16813 0.17111 Alpha virt. eigenvalues -- 0.17827 0.18059 0.18221 0.18536 0.18930 Alpha virt. eigenvalues -- 0.19343 0.19491 0.19688 0.20277 0.20596 Alpha virt. eigenvalues -- 0.20686 0.20955 0.21219 0.21508 0.21640 Alpha virt. eigenvalues -- 0.22061 0.22152 0.22441 0.22939 0.23159 Alpha virt. eigenvalues -- 0.23352 0.23754 0.23849 0.24847 0.25027 Alpha virt. eigenvalues -- 0.25161 0.25382 0.25425 0.26044 0.26312 Alpha virt. eigenvalues -- 0.26657 0.27221 0.27463 0.27761 0.27981 Alpha virt. eigenvalues -- 0.28394 0.28693 0.28858 0.29105 0.29908 Alpha virt. eigenvalues -- 0.30076 0.30290 0.31135 0.31279 0.31354 Alpha virt. eigenvalues -- 0.31734 0.31988 0.32858 0.32963 0.33436 Alpha virt. eigenvalues -- 0.33726 0.34253 0.34850 0.35136 0.35510 Alpha virt. eigenvalues -- 0.36234 0.37109 0.37535 0.38264 0.38614 Alpha virt. eigenvalues -- 0.39680 0.40404 0.41052 0.41930 0.42607 Alpha virt. eigenvalues -- 0.43101 0.43681 0.44383 0.44793 0.45219 Alpha virt. eigenvalues -- 0.46533 0.48677 0.49161 0.49932 0.50805 Alpha virt. eigenvalues -- 0.51223 0.51782 0.52011 0.52554 0.52868 Alpha virt. eigenvalues -- 0.52975 0.53918 0.55149 0.55478 0.55836 Alpha virt. eigenvalues -- 0.56588 0.57214 0.57813 0.58693 0.58959 Alpha virt. eigenvalues -- 0.59774 0.60444 0.61634 0.61736 0.62102 Alpha virt. eigenvalues -- 0.62367 0.62860 0.63346 0.63492 0.63751 Alpha virt. eigenvalues -- 0.64450 0.64684 0.65597 0.66155 0.66641 Alpha virt. eigenvalues -- 0.67176 0.68061 0.68467 0.68676 0.69153 Alpha virt. eigenvalues -- 0.69324 0.70110 0.70310 0.70787 0.71287 Alpha virt. eigenvalues -- 0.71725 0.72179 0.72738 0.73081 0.73869 Alpha virt. eigenvalues -- 0.74292 0.74635 0.75884 0.75933 0.76240 Alpha virt. eigenvalues -- 0.76986 0.77629 0.78387 0.79157 0.80383 Alpha virt. eigenvalues -- 0.81187 0.81441 0.82033 0.82105 0.82483 Alpha virt. eigenvalues -- 0.83376 0.83632 0.84277 0.84729 0.84928 Alpha virt. eigenvalues -- 0.85503 0.86503 0.86764 0.87588 0.88700 Alpha virt. eigenvalues -- 0.88729 0.89550 0.89944 0.91253 0.91431 Alpha virt. eigenvalues -- 0.92812 0.92945 0.93984 0.94660 0.95783 Alpha virt. eigenvalues -- 0.97860 0.98461 1.00040 1.00908 1.01874 Alpha virt. eigenvalues -- 1.02544 1.04520 1.04578 1.05887 1.06406 Alpha virt. eigenvalues -- 1.07077 1.07346 1.08769 1.10040 1.10799 Alpha virt. eigenvalues -- 1.11371 1.11804 1.12577 1.12895 1.14699 Alpha virt. eigenvalues -- 1.15634 1.16251 1.16518 1.17312 1.17704 Alpha virt. eigenvalues -- 1.18455 1.18712 1.19759 1.20618 1.21300 Alpha virt. eigenvalues -- 1.21580 1.21851 1.22347 1.23297 1.23840 Alpha virt. eigenvalues -- 1.24740 1.25033 1.27612 1.27861 1.29355 Alpha virt. eigenvalues -- 1.29792 1.30211 1.31720 1.32354 1.32879 Alpha virt. eigenvalues -- 1.33474 1.33532 1.34347 1.35017 1.35588 Alpha virt. eigenvalues -- 1.36649 1.37269 1.38377 1.39189 1.39843 Alpha virt. eigenvalues -- 1.40341 1.40634 1.42860 1.43757 1.44424 Alpha virt. eigenvalues -- 1.44668 1.45961 1.49032 1.49878 1.50563 Alpha virt. eigenvalues -- 1.51383 1.52708 1.53035 1.53690 1.55378 Alpha virt. eigenvalues -- 1.55819 1.56680 1.58373 1.60132 1.61333 Alpha virt. eigenvalues -- 1.62408 1.63189 1.63946 1.64696 1.66618 Alpha virt. eigenvalues -- 1.67562 1.68166 1.68384 1.71033 1.71912 Alpha virt. eigenvalues -- 1.72542 1.73942 1.74721 1.75111 1.75947 Alpha virt. eigenvalues -- 1.77289 1.77504 1.79122 1.80565 1.81329 Alpha virt. eigenvalues -- 1.83377 1.84124 1.84660 1.85250 1.86195 Alpha virt. eigenvalues -- 1.87435 1.89168 1.90331 1.91051 1.91213 Alpha virt. eigenvalues -- 1.91938 1.92953 1.94525 1.95262 1.98161 Alpha virt. eigenvalues -- 2.00798 2.02150 2.03700 2.05430 2.09154 Alpha virt. eigenvalues -- 2.13254 2.13550 2.17113 2.18752 2.19071 Alpha virt. eigenvalues -- 2.20171 2.21457 2.22214 2.24228 2.25509 Alpha virt. eigenvalues -- 2.28356 2.28491 2.30908 2.33710 2.34174 Alpha virt. eigenvalues -- 2.35232 2.37537 2.39152 2.39983 2.42473 Alpha virt. eigenvalues -- 2.47271 2.49940 2.50394 2.53418 2.54673 Alpha virt. eigenvalues -- 2.57330 2.58640 2.59829 2.61687 2.62357 Alpha virt. eigenvalues -- 2.63771 2.64149 2.64844 2.67252 2.67623 Alpha virt. eigenvalues -- 2.69874 2.69941 2.73605 2.74339 2.75497 Alpha virt. eigenvalues -- 2.77881 2.78260 2.78657 2.79722 2.81505 Alpha virt. eigenvalues -- 2.82552 2.84102 2.85663 2.86508 2.86883 Alpha virt. eigenvalues -- 2.89153 2.89425 2.91127 2.91419 2.94017 Alpha virt. eigenvalues -- 2.94291 2.98600 3.00116 3.01441 3.02518 Alpha virt. eigenvalues -- 3.03610 3.04731 3.06402 3.07366 3.08902 Alpha virt. eigenvalues -- 3.10778 3.11236 3.13526 3.14540 3.15198 Alpha virt. eigenvalues -- 3.15881 3.16926 3.17451 3.18767 3.19624 Alpha virt. eigenvalues -- 3.20965 3.22538 3.22956 3.24357 3.26951 Alpha virt. eigenvalues -- 3.27967 3.28673 3.30697 3.32628 3.33124 Alpha virt. eigenvalues -- 3.33757 3.34605 3.36311 3.37071 3.37717 Alpha virt. eigenvalues -- 3.38974 3.40848 3.42008 3.42991 3.43946 Alpha virt. eigenvalues -- 3.44839 3.45135 3.46833 3.48225 3.49452 Alpha virt. eigenvalues -- 3.49656 3.51526 3.51941 3.53168 3.54681 Alpha virt. eigenvalues -- 3.54804 3.56566 3.56680 3.57770 3.58806 Alpha virt. eigenvalues -- 3.59543 3.61293 3.61554 3.62168 3.63100 Alpha virt. eigenvalues -- 3.64642 3.65663 3.66017 3.66322 3.67931 Alpha virt. eigenvalues -- 3.69036 3.69320 3.70036 3.71639 3.72359 Alpha virt. eigenvalues -- 3.72984 3.74153 3.75674 3.76958 3.77636 Alpha virt. eigenvalues -- 3.79696 3.80725 3.81731 3.82619 3.83735 Alpha virt. eigenvalues -- 3.84188 3.85321 3.86123 3.86995 3.89411 Alpha virt. eigenvalues -- 3.91049 3.93295 3.96082 3.96815 3.97545 Alpha virt. eigenvalues -- 3.98353 4.00150 4.01716 4.04243 4.07481 Alpha virt. eigenvalues -- 4.07859 4.10227 4.13646 4.15339 4.16867 Alpha virt. eigenvalues -- 4.17697 4.18227 4.19640 4.20148 4.24480 Alpha virt. eigenvalues -- 4.25138 4.31886 4.37617 4.41790 4.50610 Alpha virt. eigenvalues -- 4.56302 4.59352 4.62292 4.67865 4.71918 Alpha virt. eigenvalues -- 4.77498 4.80422 4.85437 4.85849 4.86938 Alpha virt. eigenvalues -- 4.91330 5.01986 5.02976 5.04267 5.06994 Alpha virt. eigenvalues -- 5.07291 5.10257 5.12863 5.17098 5.21738 Alpha virt. eigenvalues -- 5.27191 5.29155 5.49985 5.51289 5.55708 Alpha virt. eigenvalues -- 5.72599 5.89535 6.01458 6.30301 6.74009 Alpha virt. eigenvalues -- 6.75678 6.82411 6.85757 6.92174 6.92917 Alpha virt. eigenvalues -- 6.95598 6.96799 6.98119 7.01724 7.03210 Alpha virt. eigenvalues -- 7.03604 7.05855 7.08116 7.17044 7.19634 Alpha virt. eigenvalues -- 7.27837 7.30506 7.44612 7.51783 23.71319 Alpha virt. eigenvalues -- 23.75437 23.94392 23.98399 24.00573 24.05713 Alpha virt. eigenvalues -- 24.06197 24.07050 24.09497 24.13078 24.15047 Alpha virt. eigenvalues -- 24.16452 24.19713 24.21531 24.24165 35.56753 Alpha virt. eigenvalues -- 49.95780 50.00886 50.04853 50.07172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.886626 0.196692 -0.056366 -0.159526 -0.061153 -0.017443 2 O 0.196692 8.466216 0.406382 0.157201 -0.015676 -0.017992 3 C -0.056366 0.406382 6.911629 0.714548 -0.924579 -1.204110 4 C -0.159526 0.157201 0.714548 7.844906 1.284063 -2.087830 5 C -0.061153 -0.015676 -0.924579 1.284063 9.988686 -0.027274 6 C -0.017443 -0.017992 -1.204110 -2.087830 -0.027274 11.977750 7 C -0.000543 -0.000128 0.056215 -0.066303 -1.359208 -0.864159 8 C -0.000192 -0.002410 0.053931 0.332209 1.148730 -1.452593 9 C -0.006679 -0.001011 -0.240469 -0.962380 -0.523098 1.687801 10 C -0.002341 0.000170 -0.110300 -0.456936 -0.882393 1.198727 11 C 0.000920 0.000016 0.019462 0.105855 -0.024454 -0.063259 12 C 0.005149 0.000719 0.065542 0.474846 -0.066463 -0.366934 13 C 0.008877 0.006291 0.298020 0.909076 0.452259 -1.381203 14 C -0.003617 -0.005847 0.139389 0.139841 1.119248 -1.488458 15 H 0.000504 0.000145 -0.010434 -0.004589 0.026256 -0.016020 16 H -0.000017 0.000003 0.000371 0.009865 0.001211 -0.008908 17 N -0.000015 -0.000006 0.002892 0.001832 -0.010091 0.004353 18 O -0.000008 -0.000000 0.000108 -0.000007 -0.000140 -0.000550 19 O -0.000041 0.000000 -0.001956 -0.011592 0.011734 0.001043 20 H -0.000000 0.000000 0.000007 0.000003 -0.000769 0.000476 21 H -0.000001 0.000000 -0.000066 -0.000810 -0.005005 0.002110 22 H -0.000004 0.000000 -0.000334 -0.003998 -0.025735 0.009056 23 H 0.000044 -0.000014 0.006703 0.006629 0.019872 -0.086313 24 C 0.040712 -0.012721 0.289828 -0.678018 -3.584766 -1.535503 25 C 0.104707 -0.579160 -0.460106 -1.723586 0.007356 0.622471 26 H -0.000872 0.006636 -0.065890 0.013896 -0.000654 -0.013605 27 H -0.000061 -0.000579 0.012415 0.003194 0.005919 -0.050469 28 H 0.000304 -0.000672 -0.011420 -0.086902 0.296121 0.070907 29 H -0.004467 -0.008145 -0.141351 0.406185 0.063827 0.039538 30 H 0.405243 -0.046147 0.015249 -0.000430 -0.000909 -0.000065 31 H 0.415483 -0.031727 -0.041861 0.025803 0.000261 0.000117 32 H 0.413738 -0.032686 -0.026648 0.003078 0.011534 -0.001013 33 O 0.000219 -0.000019 0.008407 0.092950 0.282084 -0.569412 34 H 0.000002 0.000000 0.000300 -0.002278 0.005047 0.064966 7 8 9 10 11 12 1 C -0.000543 -0.000192 -0.006679 -0.002341 0.000920 0.005149 2 O -0.000128 -0.002410 -0.001011 0.000170 0.000016 0.000719 3 C 0.056215 0.053931 -0.240469 -0.110300 0.019462 0.065542 4 C -0.066303 0.332209 -0.962380 -0.456936 0.105855 0.474846 5 C -1.359208 1.148730 -0.523098 -0.882393 -0.024454 -0.066463 6 C -0.864159 -1.452593 1.687801 1.198727 -0.063259 -0.366934 7 C 8.600676 0.796661 -2.910202 1.223528 -0.306053 -0.123259 8 C 0.796661 8.837123 -1.812529 1.200773 -0.690289 -0.632434 9 C -2.910202 -1.812529 12.985687 -1.206585 -0.437506 -1.708828 10 C 1.223528 1.200773 -1.206585 11.371457 -0.056243 -2.024600 11 C -0.306053 -0.690289 -0.437506 -0.056243 8.900097 0.961315 12 C -0.123259 -0.632434 -1.708828 -2.024600 0.961315 10.812561 13 C 0.143310 0.471830 -1.760196 -0.959894 -2.199002 0.428198 14 C -1.081160 -0.889644 1.635098 -4.234808 -0.348010 -1.561739 15 H -0.026317 0.017806 -0.017478 0.010312 0.002858 0.018051 16 H -0.001000 -0.000122 0.005828 -0.000647 -0.005496 -0.069642 17 N -0.000814 -0.008408 -0.018198 0.015565 -0.027855 0.065477 18 O 0.001217 0.006311 0.025862 0.098854 0.163219 -0.439114 19 O 0.000933 0.009383 0.052715 0.037427 0.031952 -0.528623 20 H 0.000858 0.002535 0.013284 -0.002566 0.443756 -0.097297 21 H 0.002909 0.005719 -0.107300 0.420564 -0.011360 0.028091 22 H 0.040593 0.422418 -0.131400 -0.016146 0.011337 0.001699 23 H 0.362861 0.023345 0.035936 -0.021553 0.000381 0.000943 24 C 1.796243 -0.827062 0.324141 0.465406 0.000352 -0.051994 25 C -0.275046 -0.241752 0.084795 0.128181 -0.009410 -0.054927 26 H 0.004332 0.000288 -0.000527 -0.000013 -0.000011 0.000040 27 H -0.010641 -0.005218 0.002304 0.000140 -0.000106 -0.000036 28 H 0.033807 -0.025150 0.056520 0.006849 -0.012271 -0.022958 29 H -0.001514 0.000001 -0.001264 0.001640 -0.000454 -0.001474 30 H 0.000002 -0.000007 -0.000019 0.000002 -0.000001 -0.000023 31 H 0.000064 0.000073 -0.000646 -0.000026 0.000015 0.000678 32 H -0.000692 -0.000022 0.000978 -0.000005 -0.000003 -0.000727 33 O 0.278676 -0.024964 -0.109350 -0.123158 -0.035304 -0.006929 34 H 0.011658 -0.060053 -0.009715 0.013478 0.004401 -0.000050 13 14 15 16 17 18 1 C 0.008877 -0.003617 0.000504 -0.000017 -0.000015 -0.000008 2 O 0.006291 -0.005847 0.000145 0.000003 -0.000006 -0.000000 3 C 0.298020 0.139389 -0.010434 0.000371 0.002892 0.000108 4 C 0.909076 0.139841 -0.004589 0.009865 0.001832 -0.000007 5 C 0.452259 1.119248 0.026256 0.001211 -0.010091 -0.000140 6 C -1.381203 -1.488458 -0.016020 -0.008908 0.004353 -0.000550 7 C 0.143310 -1.081160 -0.026317 -0.001000 -0.000814 0.001217 8 C 0.471830 -0.889644 0.017806 -0.000122 -0.008408 0.006311 9 C -1.760196 1.635098 -0.017478 0.005828 -0.018198 0.025862 10 C -0.959894 -4.234808 0.010312 -0.000647 0.015565 0.098854 11 C -2.199002 -0.348010 0.002858 -0.005496 -0.027855 0.163219 12 C 0.428198 -1.561739 0.018051 -0.069642 0.065477 -0.439114 13 C 9.412693 0.670512 -0.005410 0.454669 -0.053899 0.044895 14 C 0.670512 12.887320 0.371638 -0.030024 0.069995 0.032053 15 H -0.005410 0.371638 0.557670 -0.007569 -0.000701 0.000050 16 H 0.454669 -0.030024 -0.007569 0.525797 -0.011583 -0.000187 17 N -0.053899 0.069995 -0.000701 -0.011583 6.249845 0.393257 18 O 0.044895 0.032053 0.000050 -0.000187 0.393257 8.015314 19 O 0.228603 0.107136 0.000268 0.003663 0.396917 -0.074576 20 H -0.010307 0.001733 0.000096 -0.000366 -0.007619 0.000316 21 H 0.007166 -0.000390 -0.000441 0.000088 -0.000335 0.000135 22 H -0.009494 0.019312 -0.000175 0.000029 -0.000029 0.000002 23 H 0.000157 0.035020 -0.000128 -0.000001 0.000001 -0.000000 24 C -0.413446 -0.482789 -0.066807 0.000499 0.001119 -0.000068 25 C -0.139385 -0.370250 -0.008612 -0.000045 -0.000048 0.000028 26 H 0.000228 -0.000225 0.000004 -0.000000 -0.000000 0.000000 27 H 0.000077 -0.004767 0.000209 -0.000000 0.000000 0.000000 28 H -0.079780 -0.035345 -0.036675 0.000135 0.001063 -0.000021 29 H 0.001514 -0.000692 0.000600 -0.000047 -0.000059 0.000000 30 H -0.000020 0.000051 -0.000000 -0.000000 0.000000 0.000000 31 H 0.002076 -0.002380 0.000000 0.000001 -0.000002 -0.000000 32 H -0.003689 0.003581 0.000008 -0.000003 0.000004 0.000000 33 O 0.046985 0.061740 0.001613 -0.000010 0.000015 -0.000000 34 H -0.001948 -0.013078 0.000001 -0.000000 0.000001 0.000000 19 20 21 22 23 24 1 C -0.000041 -0.000000 -0.000001 -0.000004 0.000044 0.040712 2 O 0.000000 0.000000 0.000000 0.000000 -0.000014 -0.012721 3 C -0.001956 0.000007 -0.000066 -0.000334 0.006703 0.289828 4 C -0.011592 0.000003 -0.000810 -0.003998 0.006629 -0.678018 5 C 0.011734 -0.000769 -0.005005 -0.025735 0.019872 -3.584766 6 C 0.001043 0.000476 0.002110 0.009056 -0.086313 -1.535503 7 C 0.000933 0.000858 0.002909 0.040593 0.362861 1.796243 8 C 0.009383 0.002535 0.005719 0.422418 0.023345 -0.827062 9 C 0.052715 0.013284 -0.107300 -0.131400 0.035936 0.324141 10 C 0.037427 -0.002566 0.420564 -0.016146 -0.021553 0.465406 11 C 0.031952 0.443756 -0.011360 0.011337 0.000381 0.000352 12 C -0.528623 -0.097297 0.028091 0.001699 0.000943 -0.051994 13 C 0.228603 -0.010307 0.007166 -0.009494 0.000157 -0.413446 14 C 0.107136 0.001733 -0.000390 0.019312 0.035020 -0.482789 15 H 0.000268 0.000096 -0.000441 -0.000175 -0.000128 -0.066807 16 H 0.003663 -0.000366 0.000088 0.000029 -0.000001 0.000499 17 N 0.396917 -0.007619 -0.000335 -0.000029 0.000001 0.001119 18 O -0.074576 0.000316 0.000135 0.000002 -0.000000 -0.000068 19 O 8.002884 -0.000252 0.000053 0.000001 -0.000000 -0.000300 20 H -0.000252 0.528485 -0.006879 -0.000034 -0.000001 0.000024 21 H 0.000053 -0.006879 0.557872 0.004613 -0.000040 0.001021 22 H 0.000001 -0.000034 0.004613 0.583857 -0.009564 0.011661 23 H -0.000000 -0.000001 -0.000040 -0.009564 0.605171 -0.020552 24 C -0.000300 0.000024 0.001021 0.011661 -0.020552 10.579773 25 C 0.000138 -0.000002 0.000043 0.000824 -0.014263 -0.212979 26 H 0.000000 0.000000 -0.000000 -0.000001 -0.000030 -0.043372 27 H 0.000000 0.000000 -0.000000 -0.000064 0.006047 0.395430 28 H -0.000094 0.000018 0.000090 -0.000618 0.000221 0.101519 29 H 0.000045 -0.000000 -0.000000 -0.000001 0.000023 -0.016035 30 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000493 31 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.003401 32 H -0.000001 0.000000 -0.000000 -0.000000 0.000000 -0.002048 33 O 0.000003 0.000006 -0.000590 -0.005325 -0.047404 -0.044766 34 H 0.000000 0.000000 -0.000010 0.000110 -0.000034 -0.003733 25 26 27 28 29 30 1 C 0.104707 -0.000872 -0.000061 0.000304 -0.004467 0.405243 2 O -0.579160 0.006636 -0.000579 -0.000672 -0.008145 -0.046147 3 C -0.460106 -0.065890 0.012415 -0.011420 -0.141351 0.015249 4 C -1.723586 0.013896 0.003194 -0.086902 0.406185 -0.000430 5 C 0.007356 -0.000654 0.005919 0.296121 0.063827 -0.000909 6 C 0.622471 -0.013605 -0.050469 0.070907 0.039538 -0.000065 7 C -0.275046 0.004332 -0.010641 0.033807 -0.001514 0.000002 8 C -0.241752 0.000288 -0.005218 -0.025150 0.000001 -0.000007 9 C 0.084795 -0.000527 0.002304 0.056520 -0.001264 -0.000019 10 C 0.128181 -0.000013 0.000140 0.006849 0.001640 0.000002 11 C -0.009410 -0.000011 -0.000106 -0.012271 -0.000454 -0.000001 12 C -0.054927 0.000040 -0.000036 -0.022958 -0.001474 -0.000023 13 C -0.139385 0.000228 0.000077 -0.079780 0.001514 -0.000020 14 C -0.370250 -0.000225 -0.004767 -0.035345 -0.000692 0.000051 15 H -0.008612 0.000004 0.000209 -0.036675 0.000600 -0.000000 16 H -0.000045 -0.000000 -0.000000 0.000135 -0.000047 -0.000000 17 N -0.000048 -0.000000 0.000000 0.001063 -0.000059 0.000000 18 O 0.000028 0.000000 0.000000 -0.000021 0.000000 0.000000 19 O 0.000138 0.000000 0.000000 -0.000094 0.000045 -0.000000 20 H -0.000002 0.000000 0.000000 0.000018 -0.000000 -0.000000 21 H 0.000043 -0.000000 -0.000000 0.000090 -0.000000 0.000000 22 H 0.000824 -0.000001 -0.000064 -0.000618 -0.000001 -0.000000 23 H -0.014263 -0.000030 0.006047 0.000221 0.000023 0.000000 24 C -0.212979 -0.043372 0.395430 0.101519 -0.016035 -0.000493 25 C 8.988344 0.449136 -0.014196 -0.016017 0.009226 -0.001717 26 H 0.449136 0.553501 -0.006348 0.000107 -0.000330 -0.000042 27 H -0.014196 -0.006348 0.563714 -0.000428 0.000097 -0.000000 28 H -0.016017 0.000107 -0.000428 0.569414 -0.006554 -0.000002 29 H 0.009226 -0.000330 0.000097 -0.006554 0.547963 0.000205 30 H -0.001717 -0.000042 -0.000000 -0.000002 0.000205 0.532774 31 H 0.011662 0.000087 -0.000001 0.000032 -0.000526 -0.025503 32 H 0.011298 0.000074 -0.000002 0.000086 -0.002491 -0.025572 33 O 0.005458 0.000063 0.002018 0.002986 0.000067 0.000000 34 H 0.002522 0.000000 -0.000021 -0.000186 -0.000001 -0.000000 31 32 33 34 1 C 0.415483 0.413738 0.000219 0.000002 2 O -0.031727 -0.032686 -0.000019 0.000000 3 C -0.041861 -0.026648 0.008407 0.000300 4 C 0.025803 0.003078 0.092950 -0.002278 5 C 0.000261 0.011534 0.282084 0.005047 6 C 0.000117 -0.001013 -0.569412 0.064966 7 C 0.000064 -0.000692 0.278676 0.011658 8 C 0.000073 -0.000022 -0.024964 -0.060053 9 C -0.000646 0.000978 -0.109350 -0.009715 10 C -0.000026 -0.000005 -0.123158 0.013478 11 C 0.000015 -0.000003 -0.035304 0.004401 12 C 0.000678 -0.000727 -0.006929 -0.000050 13 C 0.002076 -0.003689 0.046985 -0.001948 14 C -0.002380 0.003581 0.061740 -0.013078 15 H 0.000000 0.000008 0.001613 0.000001 16 H 0.000001 -0.000003 -0.000010 -0.000000 17 N -0.000002 0.000004 0.000015 0.000001 18 O -0.000000 0.000000 -0.000000 0.000000 19 O -0.000000 -0.000001 0.000003 0.000000 20 H -0.000000 0.000000 0.000006 0.000000 21 H 0.000000 -0.000000 -0.000590 -0.000010 22 H 0.000000 -0.000000 -0.005325 0.000110 23 H -0.000000 0.000000 -0.047404 -0.000034 24 C -0.003401 -0.002048 -0.044766 -0.003733 25 C 0.011662 0.011298 0.005458 0.002522 26 H 0.000087 0.000074 0.000063 0.000000 27 H -0.000001 -0.000002 0.002018 -0.000021 28 H 0.000032 0.000086 0.002986 -0.000186 29 H -0.000526 -0.002491 0.000067 -0.000001 30 H -0.025503 -0.025572 0.000000 -0.000000 31 H 0.544302 -0.043842 0.000006 -0.000000 32 H -0.043842 0.546119 -0.000001 0.000000 33 O 0.000006 -0.000001 8.865558 0.218853 34 H -0.000000 0.000000 0.218853 0.544251 Mulliken charges: 1 1 C -0.165871 2 O -0.485536 3 C 0.294493 4 C -0.280794 5 C -1.211841 6 C 1.573798 7 C -0.327503 8 C -0.656287 9 C 1.054431 10 C -0.094860 11 C -0.418850 12 C 0.894742 13 C -0.569762 14 C -0.740446 15 H 0.193269 16 H 0.133508 17 N -0.062674 18 O -0.266949 19 O -0.267460 20 H 0.134495 21 H 0.102755 22 H 0.097408 23 H 0.096542 24 C -0.006877 25 C -0.304689 26 H 0.103526 27 H 0.101373 28 H 0.194914 29 H 0.114475 30 H 0.147426 31 H 0.149255 32 H 0.148947 33 O -0.900475 34 H 0.225517 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.279758 2 O -0.485536 3 C 0.294493 4 C -0.166319 5 C -1.016927 6 C 1.573798 7 C -0.230962 8 C -0.558879 9 C 1.054431 10 C 0.007895 11 C -0.284355 12 C 0.894742 13 C -0.436254 14 C -0.547177 17 N -0.062674 18 O -0.266949 19 O -0.267460 24 C 0.094496 25 C -0.201163 33 O -0.674958 APT charges: 1 1 C -0.917204 2 O -0.433532 3 C 0.390203 4 C -1.325050 5 C -1.214879 6 C 1.245608 7 C -1.110544 8 C -0.688110 9 C 0.438909 10 C -0.557304 11 C -1.075416 12 C 1.486163 13 C -0.859552 14 C -1.339555 15 H 0.196711 16 H 0.349994 17 N -0.795160 18 O 0.404730 19 O -0.006617 20 H 0.890145 21 H 0.658972 22 H 0.650794 23 H 0.734198 24 C -0.474646 25 C -0.236823 26 H 0.909836 27 H 0.692436 28 H 0.127485 29 H 0.271553 30 H 1.038202 31 H 0.165578 32 H -0.005129 33 O -1.140270 34 H 0.528275 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.281447 2 O -0.433532 3 C 0.390203 4 C -1.053497 5 C -1.087393 6 C 1.245608 7 C -0.376347 8 C -0.037315 9 C 0.438909 10 C 0.101668 11 C -0.185271 12 C 1.486163 13 C -0.509558 14 C -1.142844 17 N -0.795160 18 O 0.404730 19 O -0.006617 24 C 0.217790 25 C 0.673012 33 O -0.611995 Electronic spatial extent (au): = 6959.5269 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0693 Y= -5.6969 Z= -5.4320 Tot= 8.4488 Quadrupole moment (field-independent basis, Debye-Ang): XX= -184.6727 YY= -145.9331 ZZ= -134.4542 XY= -46.1351 XZ= -10.3665 YZ= -21.3164 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6527 YY= 9.0869 ZZ= 20.5658 XY= -46.1351 XZ= -10.3665 YZ= -21.3164 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 197.1611 YYY= -103.9585 ZZZ= -14.8716 XYY= 6.1287 XXY= 64.3432 XXZ= -39.3905 XZZ= -24.8553 YZZ= -50.8671 YYZ= -46.2763 XYZ= -59.3180 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7594.7968 YYYY= -2895.5498 ZZZZ= -474.9648 XXXY= -565.5370 XXXZ= 9.2122 YYYX= -523.7519 YYYZ= -220.6552 ZZZX= -46.3530 ZZZY= -71.8478 XXYY= -1745.0808 XXZZ= -1148.3486 YYZZ= -637.8104 XXYZ= -104.1594 YYXZ= -116.0230 ZZXY= -70.9905 N-N= 1.458995457867D+03 E-N=-5.121105552943D+03 KE= 9.324461683998D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 759.226 244.674 622.232 -3.895 24.736 253.923 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 0.000007419 0.000020148 0.000125033 2 8 -0.000212888 0.000069933 -0.000298616 3 6 -0.000568735 -0.001427366 0.001833864 4 6 -0.000178966 0.001912801 0.000718904 5 6 -0.020638708 0.036013027 -0.000245919 6 6 -0.007007487 0.007262707 0.003436365 7 6 0.000655556 -0.010054352 -0.001031768 8 6 -0.010357630 -0.001538346 0.008566330 9 6 0.012721626 -0.005676330 -0.011668234 10 6 -0.004593135 -0.004794235 0.005983840 11 6 0.000244781 -0.003410530 -0.005759105 12 6 0.001092256 0.003733311 0.003208867 13 6 0.001988595 -0.003730113 -0.000111600 14 6 0.020873700 -0.031142307 -0.002254947 15 1 0.014378304 -0.019469351 -0.000437719 16 1 0.000104932 -0.001486309 0.000430537 17 7 0.001269694 0.000247693 -0.003300520 18 8 -0.000594077 -0.000590562 0.000356334 19 8 0.000505645 0.000475257 0.001249619 20 1 -0.000117484 0.000605080 -0.000365538 21 1 -0.000277255 0.000052417 0.000155626 22 1 0.002878156 0.008901712 -0.000032938 23 1 0.002073588 0.000242277 0.000190052 24 6 0.003629550 -0.000634019 -0.001138487 25 6 -0.002787014 -0.000404288 -0.001520061 26 1 -0.000036398 0.000037508 -0.000041570 27 1 0.000026718 0.000395238 0.000221427 28 1 -0.015798267 0.021933778 0.001882087 29 1 0.000094349 0.000483038 -0.000381393 30 1 -0.000025579 -0.000005035 -0.000030875 31 1 0.000007383 -0.000025510 -0.000035227 32 1 0.000016061 0.000006940 -0.000009095 33 8 0.000525974 0.002353067 0.000379013 34 1 0.000099337 -0.000357282 -0.000074289 ------------------------------------------------------------------- Cartesian Forces: Max 0.036013027 RMS 0.007345544 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.196284267 RMS 0.029349692 Search for a saddle point. Step number 1 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04417 -0.03689 -0.00848 -0.00708 0.00051 Eigenvalues --- 0.00393 0.00632 0.00937 0.01271 0.01455 Eigenvalues --- 0.01640 0.01678 0.01716 0.01761 0.01787 Eigenvalues --- 0.01981 0.01991 0.02035 0.02102 0.02307 Eigenvalues --- 0.02318 0.02366 0.02520 0.02672 0.02747 Eigenvalues --- 0.02809 0.03021 0.03217 0.03455 0.05206 Eigenvalues --- 0.06084 0.08520 0.08557 0.09739 0.10883 Eigenvalues --- 0.10905 0.11201 0.11253 0.11396 0.11707 Eigenvalues --- 0.11792 0.12443 0.12552 0.12749 0.13806 Eigenvalues --- 0.16280 0.17297 0.17388 0.17623 0.18272 Eigenvalues --- 0.18483 0.19098 0.19616 0.19926 0.21266 Eigenvalues --- 0.21911 0.22037 0.23708 0.24774 0.26087 Eigenvalues --- 0.27524 0.31173 0.31910 0.32046 0.32882 Eigenvalues --- 0.33047 0.33803 0.34159 0.34669 0.35135 Eigenvalues --- 0.35264 0.35340 0.35507 0.35569 0.35840 Eigenvalues --- 0.36017 0.36458 0.36618 0.37110 0.38179 Eigenvalues --- 0.38874 0.40194 0.40732 0.42516 0.43689 Eigenvalues --- 0.44101 0.44717 0.45823 0.46101 0.48458 Eigenvalues --- 0.48503 0.51840 0.51871 0.52109 0.64392 Eigenvalues --- 2.71049 Eigenvectors required to have negative eigenvalues: D41 D40 D34 D32 D22 1 0.39438 0.32892 -0.30185 -0.26949 -0.26326 D23 D24 D36 A17 D43 1 -0.21644 -0.21377 -0.20834 -0.20433 0.16411 RFO step: Lambda0=2.750345036D-04 Lambda=-6.15242171D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.33825805 RMS(Int)= 0.01781188 Iteration 2 RMS(Cart)= 0.16533115 RMS(Int)= 0.00290560 Iteration 3 RMS(Cart)= 0.00658493 RMS(Int)= 0.00101030 Iteration 4 RMS(Cart)= 0.00004418 RMS(Int)= 0.00101029 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00101029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69917 -0.00003 0.00000 -0.00035 -0.00035 2.69881 R2 2.05458 0.00003 0.00000 0.00002 0.00002 2.05460 R3 2.06488 0.00000 0.00000 0.00006 0.00006 2.06493 R4 2.06488 0.00001 0.00000 0.00026 0.00026 2.06515 R5 2.57563 0.00030 0.00000 0.00077 0.00077 2.57640 R6 2.64031 -0.00427 0.00000 -0.00495 -0.00494 2.63538 R7 2.64275 -0.00733 0.00000 0.00351 0.00348 2.64623 R8 2.62769 0.00143 0.00000 0.00573 0.00577 2.63346 R9 2.04237 0.00039 0.00000 0.00031 0.00031 2.04268 R10 2.64306 0.00260 0.00000 -0.01659 -0.01656 2.62650 R11 2.04632 -0.01466 0.00000 -0.01051 -0.01051 2.03581 R12 2.76972 0.03402 0.00000 -0.00661 -0.00661 2.76311 R13 2.65376 0.00369 0.00000 0.01064 0.01062 2.66438 R14 2.61322 0.06066 0.00000 -0.01016 -0.01016 2.60307 R15 2.04047 -0.00494 0.00000 0.00036 0.00028 2.04075 R16 4.13890 -0.00920 0.00000 0.10639 0.10618 4.24508 R17 2.68416 0.04334 0.00000 0.02715 0.02715 2.71131 R18 2.04933 0.00067 0.00000 0.00228 0.00228 2.05161 R19 2.69387 0.00139 0.00000 0.01852 0.01864 2.71251 R20 2.69480 0.00313 0.00000 -0.02029 -0.02013 2.67467 R21 2.59215 0.00341 0.00000 -0.00589 -0.00594 2.58620 R22 2.04837 -0.00008 0.00000 -0.00032 -0.00032 2.04805 R23 2.65680 -0.00958 0.00000 -0.00156 -0.00175 2.65506 R24 2.04196 0.00003 0.00000 0.00037 0.00037 2.04233 R25 2.65728 -0.00451 0.00000 -0.01541 -0.01551 2.64177 R26 2.67621 0.00180 0.00000 0.01091 0.01091 2.68712 R27 2.59274 0.00298 0.00000 0.00802 0.00809 2.60083 R28 2.04207 0.00023 0.00000 0.00052 0.00052 2.04259 R29 2.04436 -0.01230 0.00000 -0.01739 -0.01739 2.02697 R30 2.35920 -0.00071 0.00000 -0.00718 -0.00718 2.35202 R31 2.35932 -0.00129 0.00000 -0.00649 -0.00649 2.35283 R32 4.40456 0.01280 0.00000 0.07433 0.07456 4.47911 R33 2.61437 0.00160 0.00000 -0.00606 -0.00610 2.60827 R34 2.04894 0.00022 0.00000 0.00008 0.00008 2.04902 R35 2.04713 0.00001 0.00000 0.00022 0.00022 2.04735 R36 1.82450 0.00008 0.00000 -0.00080 -0.00080 1.82371 A1 1.84655 0.00004 0.00000 0.00019 0.00019 1.84675 A2 1.93968 0.00005 0.00000 0.00045 0.00045 1.94013 A3 1.94000 -0.00001 0.00000 -0.00051 -0.00051 1.93949 A4 1.91114 -0.00002 0.00000 -0.00006 -0.00006 1.91108 A5 1.91109 -0.00001 0.00000 0.00006 0.00006 1.91115 A6 1.91411 -0.00005 0.00000 -0.00013 -0.00013 1.91399 A7 2.06691 -0.00008 0.00000 -0.00116 -0.00116 2.06575 A8 2.17369 0.00205 0.00000 0.00349 0.00349 2.17717 A9 2.02653 0.00251 0.00000 -0.00134 -0.00134 2.02519 A10 2.08297 -0.00456 0.00000 -0.00217 -0.00219 2.08078 A11 2.09046 0.00309 0.00000 -0.00209 -0.00205 2.08841 A12 2.11178 -0.00149 0.00000 0.00013 0.00008 2.11186 A13 2.08094 -0.00161 0.00000 0.00194 0.00190 2.08284 A14 2.12653 0.00873 0.00000 0.00600 0.00581 2.13234 A15 2.06109 -0.01044 0.00000 0.00774 0.00744 2.06853 A16 2.09550 0.00161 0.00000 -0.01420 -0.01447 2.08103 A17 2.15555 0.06831 0.00000 0.02017 0.02015 2.17570 A18 2.04655 -0.01949 0.00000 -0.00280 -0.00279 2.04376 A19 2.08103 -0.04867 0.00000 -0.01744 -0.01746 2.06358 A20 2.15681 0.14591 0.00000 0.06865 0.06786 2.22467 A21 1.98807 -0.05671 0.00000 -0.02906 -0.02873 1.95934 A22 1.66927 -0.06877 0.00000 0.05093 0.04931 1.71857 A23 2.06505 -0.07463 0.00000 -0.05763 -0.05763 2.00742 A24 1.91302 -0.00656 0.00000 -0.01383 -0.01722 1.89580 A25 2.19090 0.19628 0.00000 0.12048 0.11997 2.31087 A26 2.07274 -0.09889 0.00000 -0.07688 -0.07738 1.99536 A27 2.01914 -0.09736 0.00000 -0.04199 -0.04252 1.97662 A28 2.08726 -0.04693 0.00000 -0.11002 -0.11074 1.97652 A29 2.16352 0.06585 0.00000 0.13321 0.13140 2.29493 A30 2.03240 -0.01894 0.00000 -0.02308 -0.02341 2.00899 A31 2.13279 0.01268 0.00000 0.01743 0.01765 2.15043 A32 2.06960 -0.00667 0.00000 -0.00968 -0.00986 2.05974 A33 2.08080 -0.00602 0.00000 -0.00778 -0.00789 2.07291 A34 2.08888 -0.00053 0.00000 -0.00597 -0.00606 2.08282 A35 2.10934 0.00037 0.00000 0.00238 0.00238 2.11172 A36 2.08496 0.00015 0.00000 0.00359 0.00361 2.08857 A37 2.09119 -0.00411 0.00000 -0.00572 -0.00586 2.08533 A38 2.09621 0.00169 0.00000 0.00467 0.00474 2.10095 A39 2.09577 0.00241 0.00000 0.00103 0.00110 2.09686 A40 2.09659 0.00257 0.00000 0.00703 0.00713 2.10372 A41 2.08144 -0.00131 0.00000 -0.00089 -0.00095 2.08049 A42 2.10514 -0.00127 0.00000 -0.00620 -0.00628 2.09886 A43 2.12447 0.00823 0.00000 0.01022 0.01037 2.13484 A44 2.08986 0.00075 0.00000 0.01687 0.01640 2.10626 A45 2.06883 -0.00904 0.00000 -0.02735 -0.02763 2.04120 A46 2.07982 0.00058 0.00000 -0.00509 -0.00509 2.07473 A47 2.08107 -0.00102 0.00000 -0.00107 -0.00107 2.08000 A48 2.12230 0.00044 0.00000 0.00616 0.00616 2.12846 A49 2.12440 0.01276 0.00000 -0.00151 -0.00158 2.12282 A50 2.07965 -0.00642 0.00000 0.00099 0.00100 2.08065 A51 2.07913 -0.00635 0.00000 0.00050 0.00050 2.07964 A52 2.09542 -0.00061 0.00000 0.00241 0.00235 2.09777 A53 2.07672 0.00024 0.00000 -0.00149 -0.00146 2.07526 A54 2.11105 0.00037 0.00000 -0.00092 -0.00089 2.11016 A55 1.68302 -0.00039 0.00000 -0.01346 -0.01352 1.66950 A56 1.64393 -0.00392 0.00000 -0.01681 -0.01675 1.62717 D1 -3.14029 -0.00001 0.00000 -0.00258 -0.00258 3.14031 D2 -1.06733 0.00002 0.00000 -0.00230 -0.00230 -1.06962 D3 1.06982 -0.00001 0.00000 -0.00250 -0.00250 1.06731 D4 -0.00509 0.00189 0.00000 0.00613 0.00616 0.00107 D5 3.13431 -0.00186 0.00000 -0.00178 -0.00181 3.13250 D6 -3.13919 0.00003 0.00000 0.00656 0.00657 -3.13261 D7 0.00489 0.00244 0.00000 0.01678 0.01682 0.02171 D8 0.00467 0.00388 0.00000 0.01470 0.01477 0.01944 D9 -3.13444 0.00629 0.00000 0.02493 0.02502 -3.10942 D10 -3.13854 0.00118 0.00000 -0.00579 -0.00576 3.13889 D11 0.00070 -0.00031 0.00000 -0.00281 -0.00281 -0.00211 D12 0.00098 -0.00236 0.00000 -0.01325 -0.01325 -0.01228 D13 3.14022 -0.00385 0.00000 -0.01028 -0.01031 3.12991 D14 -0.00300 0.00178 0.00000 0.00229 0.00227 -0.00073 D15 -3.13174 0.01098 0.00000 0.04410 0.04431 -3.08743 D16 3.13615 -0.00058 0.00000 -0.00776 -0.00781 3.12834 D17 0.00741 0.00861 0.00000 0.03405 0.03423 0.04164 D18 3.12669 0.00781 0.00000 -0.02812 -0.02827 3.09842 D19 -0.00420 -0.00862 0.00000 -0.02005 -0.02008 -0.02428 D20 -0.02801 -0.00164 0.00000 -0.07058 -0.07043 -0.09844 D21 3.12430 -0.01808 0.00000 -0.06250 -0.06225 3.06204 D22 -0.52360 -0.03318 0.00000 -0.08955 -0.09078 -0.61438 D23 3.02812 -0.04960 0.00000 -0.02564 -0.02609 3.00202 D24 1.53686 -0.02903 0.00000 -0.03439 -0.03265 1.50421 D25 2.60708 -0.01625 0.00000 -0.09769 -0.09896 2.50813 D26 -0.12439 -0.03268 0.00000 -0.03378 -0.03427 -0.15866 D27 -1.61564 -0.01210 0.00000 -0.04253 -0.04083 -1.65647 D28 0.01000 0.01024 0.00000 0.02154 0.02159 0.03159 D29 -3.13406 0.00729 0.00000 0.01080 0.01083 -3.12323 D30 -3.12136 -0.00621 0.00000 0.02902 0.02900 -3.09237 D31 0.01777 -0.00915 0.00000 0.01828 0.01823 0.03600 D32 0.19982 -0.04157 0.00000 0.18919 0.18891 0.38874 D33 -2.90981 -0.04108 0.00000 0.12639 0.12662 -2.78320 D34 2.91450 -0.01753 0.00000 0.13059 0.13005 3.04455 D35 -0.19513 -0.01704 0.00000 0.06779 0.06775 -0.12738 D36 -1.74110 -0.03579 0.00000 0.08777 0.08783 -1.65327 D37 1.43245 -0.03531 0.00000 0.02496 0.02553 1.45798 D38 -2.78915 -0.05923 0.00000 -0.04668 -0.04623 -2.83538 D39 -0.54304 0.06738 0.00000 0.05307 0.05260 -0.49045 D40 2.56718 -0.02669 0.00000 0.05310 0.05224 2.61942 D41 -0.57596 -0.04861 0.00000 0.13866 0.13875 -0.43721 D42 -0.60550 -0.02739 0.00000 0.11351 0.11342 -0.49209 D43 2.53455 -0.04931 0.00000 0.19907 0.19993 2.73447 D44 -3.13424 -0.00860 0.00000 0.08298 0.07642 -3.05783 D45 0.00531 -0.01196 0.00000 0.06819 0.06261 0.06792 D46 0.00878 0.01163 0.00000 0.00358 0.00473 0.01351 D47 -3.13485 0.00827 0.00000 -0.01121 -0.00908 3.13926 D48 3.13216 0.01176 0.00000 -0.09074 -0.09556 3.03660 D49 -0.01708 0.00239 0.00000 -0.13041 -0.13447 -0.15155 D50 -0.01093 -0.00956 0.00000 -0.00772 -0.00785 -0.01878 D51 3.12302 -0.01893 0.00000 -0.04739 -0.04676 3.07626 D52 -0.00177 -0.00593 0.00000 0.00701 0.00568 0.00391 D53 3.13998 -0.00444 0.00000 -0.00713 -0.00727 3.13270 D54 -3.14132 -0.00255 0.00000 0.02189 0.01959 -3.12173 D55 0.00043 -0.00106 0.00000 0.00776 0.00664 0.00707 D56 -0.00359 -0.00242 0.00000 -0.01382 -0.01333 -0.01692 D57 -3.14062 0.00102 0.00000 -0.00952 -0.00895 3.13361 D58 3.13785 -0.00389 0.00000 0.00012 -0.00056 3.13729 D59 0.00082 -0.00045 0.00000 0.00442 0.00382 0.00464 D60 0.00145 0.00440 0.00000 0.00980 0.01041 0.01186 D61 -3.13372 0.00703 0.00000 0.02046 0.02006 -3.11366 D62 3.13849 0.00096 0.00000 0.00551 0.00605 -3.13865 D63 0.00331 0.00359 0.00000 0.01617 0.01570 0.01901 D64 -0.00056 -0.00114 0.00000 -0.00067 -0.00072 -0.00128 D65 -3.14143 -0.00185 0.00000 -0.00384 -0.00389 3.13787 D66 -3.13759 0.00233 0.00000 0.00366 0.00371 -3.13388 D67 0.00473 0.00162 0.00000 0.00049 0.00054 0.00528 D68 0.00608 0.00196 0.00000 0.00130 0.00065 0.00673 D69 -3.12796 0.01118 0.00000 0.04032 0.03801 -3.08994 D70 3.14117 -0.00072 0.00000 -0.00948 -0.00908 3.13209 D71 0.00713 0.00851 0.00000 0.02954 0.02828 0.03541 D72 1.67362 0.00698 0.00000 0.00433 0.00433 1.67795 D73 -0.00853 -0.00500 0.00000 -0.00525 -0.00530 -0.01383 D74 3.13546 -0.00348 0.00000 -0.00828 -0.00831 3.12715 D75 3.13552 -0.00205 0.00000 0.00548 0.00546 3.14098 D76 -0.00368 -0.00053 0.00000 0.00245 0.00245 -0.00122 Item Value Threshold Converged? Maximum Force 0.196284 0.000450 NO RMS Force 0.029350 0.000300 NO Maximum Displacement 1.959772 0.001800 NO RMS Displacement 0.491953 0.001200 NO Predicted change in Energy=-3.522883D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606489 0.078070 0.381646 2 8 0 -0.417902 0.127416 1.796430 3 6 0 0.856473 0.113656 2.280745 4 6 0 2.005597 0.055624 1.492710 5 6 0 3.258976 0.036142 2.101550 6 6 0 3.411620 0.073624 3.482518 7 6 0 4.695144 0.003958 4.179416 8 6 0 5.807442 -0.722868 3.816126 9 6 0 6.244697 -1.259133 2.559235 10 6 0 7.673195 -1.338976 2.443545 11 6 0 8.311797 -1.729217 1.297747 12 6 0 7.550412 -2.068162 0.166632 13 6 0 6.155035 -2.020696 0.237109 14 6 0 5.526362 -1.632288 1.398189 15 1 0 4.454200 -1.663334 1.404322 16 1 0 5.573251 -2.307408 -0.627562 17 7 0 8.191319 -2.467239 -1.038336 18 8 0 9.434786 -2.509098 -1.072319 19 8 0 7.494743 -2.766593 -2.025936 20 1 0 9.390672 -1.768728 1.247802 21 1 0 8.269939 -1.061663 3.304694 22 1 0 6.504408 -0.909318 4.627387 23 1 0 4.595949 0.188091 5.238886 24 6 0 2.236472 0.163400 4.256387 25 6 0 0.985278 0.175134 3.673777 26 1 0 0.089458 0.231116 4.280530 27 1 0 2.316645 0.212271 5.336609 28 1 0 4.135308 0.042409 1.474983 29 1 0 1.940500 0.037193 0.413890 30 1 0 -1.682252 0.097999 0.225315 31 1 0 -0.150806 0.942466 -0.107435 32 1 0 -0.193729 -0.842304 -0.038852 33 8 0 5.217709 2.188157 4.129289 34 1 0 6.156120 2.065791 4.318394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428151 0.000000 3 C 2.397520 1.363371 0.000000 4 C 2.838655 2.443512 1.394580 0.000000 5 C 4.231034 3.690645 2.410424 1.393566 0.000000 6 C 5.075493 4.184617 2.823940 2.436506 1.389884 7 C 6.521952 5.642437 4.283967 3.801936 2.526091 8 C 7.319540 6.599778 5.250644 4.523090 3.163945 9 C 7.312233 6.847964 5.567321 4.564650 3.286600 10 C 8.649428 8.248327 6.971681 5.913599 4.636080 11 C 9.145564 8.938871 7.742372 6.556815 5.412355 12 C 8.437273 8.424419 7.351097 6.083906 5.156396 13 C 7.081237 7.088679 6.066850 4.806815 4.011718 14 C 6.447522 6.212039 5.063111 3.905607 2.901623 15 H 5.448755 5.205565 4.107244 2.993039 2.191553 16 H 6.700611 6.906375 6.047131 4.775733 4.277400 17 N 9.268029 9.427981 8.454424 7.143821 6.360331 18 O 10.470657 10.595111 9.576499 8.267407 7.395425 19 O 8.917315 9.251796 8.420806 7.104681 6.544707 20 H 10.203142 10.005223 8.800165 7.611016 6.448576 21 H 9.414572 8.897603 7.575574 6.616161 5.269011 22 H 8.340630 7.550332 6.200998 5.567460 4.219784 23 H 7.118304 6.082177 4.768628 4.556458 3.413716 24 C 4.806592 3.619168 2.410400 2.775397 2.388521 25 C 3.658042 2.344274 1.400324 2.410889 2.767836 26 H 3.963466 2.537502 2.145052 3.387378 3.851209 27 H 5.754510 4.474127 3.388234 3.859644 3.374110 28 H 4.866343 4.565334 3.377142 2.129825 1.077303 29 H 2.547521 2.735255 2.160118 1.080939 2.141630 30 H 1.087246 2.016891 3.266522 3.899785 5.285814 31 H 1.092715 2.088145 2.721202 2.827901 4.162650 32 H 1.092830 2.087791 2.719800 2.826480 4.156220 33 O 7.240067 6.438089 5.171175 4.670858 3.546763 34 H 8.073531 7.303106 6.004090 5.408521 4.174603 6 7 8 9 10 6 C 0.000000 7 C 1.462174 0.000000 8 C 2.546696 1.377484 0.000000 9 C 3.264203 2.573228 1.434765 0.000000 10 C 4.608245 3.699392 2.396790 1.435397 0.000000 11 C 5.659964 4.938430 3.691445 2.466826 1.368560 12 C 5.719436 5.343096 4.262226 2.843232 2.393976 13 C 4.737635 4.666079 3.822897 2.445462 2.763678 14 C 3.424427 3.332184 2.598553 1.415372 2.405763 15 H 2.902222 3.246392 2.921051 2.168658 3.398105 16 H 5.218690 5.405601 4.723556 3.421315 3.844389 17 N 7.052633 6.749444 5.682562 4.265135 3.696611 18 O 7.980947 7.507355 6.343906 4.992721 4.102888 19 O 7.421711 7.349837 6.415099 4.985864 4.695339 20 H 6.643589 5.812466 4.530966 3.446259 2.136403 21 H 4.992370 3.831429 2.537762 2.167097 1.083782 22 H 3.441255 2.075618 1.085665 2.113546 2.513928 23 H 2.121454 1.079918 2.078896 3.463143 4.428917 24 C 1.409931 2.465038 3.705554 4.579279 5.924651 25 C 2.435984 3.748076 4.907131 5.564244 6.966651 26 H 3.420290 4.612392 5.815591 6.562824 7.959445 27 H 2.157742 2.653253 3.920717 5.030749 6.282421 28 H 2.134220 2.762038 2.977018 2.705391 3.919564 29 H 3.403234 4.665657 5.206356 4.980871 6.235153 30 H 6.046280 7.504328 8.346453 8.374098 9.721617 31 H 5.131620 6.537669 7.325871 7.270531 8.539758 32 H 5.122257 6.512374 7.133665 6.955367 8.264228 33 O 2.855086 2.246400 2.986624 3.924740 4.616471 34 H 3.492806 2.530794 2.854902 3.762660 4.172410 11 12 13 14 15 11 C 0.000000 12 C 1.404995 0.000000 13 C 2.421061 1.397962 0.000000 14 C 2.788930 2.409045 1.376298 0.000000 15 H 3.859631 3.358912 2.093546 1.072629 0.000000 16 H 3.397169 2.144097 1.080895 2.135802 2.407418 17 N 2.452851 1.421961 2.443893 3.706183 4.536397 18 O 2.736152 2.297888 3.565095 4.706164 5.626305 19 O 3.576394 2.301795 2.733597 4.109234 4.714738 20 H 1.080753 2.155260 3.399167 3.869641 4.940077 21 H 2.115471 3.373157 3.847420 3.389335 4.305030 22 H 3.876260 4.726032 4.542220 3.450649 3.893589 23 H 5.745970 6.288664 5.685707 4.350909 4.260487 24 C 7.017487 7.067102 6.023289 4.713509 4.048401 25 C 7.934100 7.773894 6.584735 5.391337 4.534733 26 H 8.963635 8.824776 7.629622 6.429626 5.559899 27 H 7.484894 7.702036 6.761974 5.405168 4.852826 28 H 4.540169 4.222467 3.141342 2.178426 1.736734 29 H 6.670444 5.997063 4.693449 4.076079 3.192403 30 H 10.216156 9.483553 8.118625 7.505574 6.492180 31 H 8.984880 8.273316 6.975863 6.412994 5.502880 32 H 8.655466 7.843257 6.463093 5.950513 4.935594 33 O 5.739061 6.265812 5.808794 4.706376 4.779369 34 H 5.307856 6.022520 5.775488 4.753944 5.029385 16 17 18 19 20 16 H 0.000000 17 N 2.654913 0.000000 18 O 3.892293 1.244636 0.000000 19 O 2.420420 1.245064 2.177030 0.000000 20 H 4.287176 2.674471 2.435786 3.912499 0.000000 21 H 4.928148 4.565494 4.755016 5.650074 2.446792 22 H 5.516901 6.113363 6.605532 6.978320 4.526665 23 H 6.449640 7.705906 8.397647 8.361268 6.538139 24 C 6.410300 8.391338 9.346287 8.700681 7.997955 25 C 6.761215 9.006285 10.056078 9.138579 8.961841 26 H 7.784950 10.060398 11.112916 10.178213 9.985459 27 H 7.247456 9.073671 9.957316 9.481214 8.407412 28 H 3.465547 5.391320 6.409634 5.606490 5.563334 29 H 4.447320 6.888677 8.053368 6.683082 7.711149 30 H 7.691275 10.279332 11.492143 9.873766 11.275629 31 H 6.602805 9.060006 10.233664 8.711612 10.011346 32 H 5.979228 8.599326 9.826218 8.170924 9.714653 33 O 6.554704 7.564352 8.179527 8.223213 6.432225 34 H 6.627752 7.306501 7.793526 8.086679 5.881700 21 22 23 24 25 21 H 0.000000 22 H 2.211295 0.000000 23 H 4.336033 2.284832 0.000000 24 C 6.229705 4.416293 2.555983 0.000000 25 C 7.398119 5.704928 3.935312 1.380238 0.000000 26 H 8.339292 6.524759 4.607467 2.148217 1.083410 27 H 6.418201 4.392986 2.281526 1.084296 2.130476 28 H 4.654245 4.056609 3.794784 3.369930 3.843826 29 H 7.044574 6.283208 5.509516 3.855945 3.399756 30 H 10.482056 9.349563 8.034913 5.622296 4.360454 31 H 9.304198 8.374934 7.189152 5.034777 4.022070 32 H 9.102807 8.163536 7.201197 5.036506 4.026021 33 O 4.534026 3.390878 2.370244 3.606047 4.708845 34 H 3.908553 3.011321 2.609060 4.357359 5.543258 26 27 28 29 30 26 H 0.000000 27 H 2.464958 0.000000 28 H 4.927028 4.271832 0.000000 29 H 4.291255 4.940173 2.437852 0.000000 30 H 4.427352 6.490729 5.950526 3.628167 0.000000 31 H 4.451739 6.021554 4.656707 2.337704 1.780218 32 H 4.459762 6.025752 4.670650 2.352324 1.780352 33 O 5.491069 3.711863 3.580666 5.401012 8.198734 34 H 6.338126 4.383362 4.032709 6.093588 9.059005 31 32 33 34 31 H 0.000000 32 H 1.786603 0.000000 33 O 6.951440 7.472667 0.000000 34 H 7.786343 8.231840 0.965064 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 4.493553 -3.160877 0.372519 2 8 0 4.812114 -1.854084 -0.107511 3 6 0 3.835681 -0.902703 -0.092196 4 6 0 2.533352 -1.107715 0.362517 5 6 0 1.615233 -0.060204 0.320048 6 6 0 1.950782 1.198892 -0.163544 7 6 0 1.019411 2.319937 -0.280835 8 6 0 -0.318678 2.267309 -0.603650 9 6 0 -1.294028 1.218521 -0.518285 10 6 0 -2.627912 1.701735 -0.300056 11 6 0 -3.699530 0.876316 -0.092035 12 6 0 -3.505187 -0.515146 -0.083380 13 6 0 -2.225961 -1.032546 -0.307377 14 6 0 -1.158663 -0.190359 -0.521367 15 1 0 -0.212911 -0.648846 -0.735555 16 1 0 -2.086282 -2.104222 -0.325652 17 7 0 -4.601317 -1.392881 0.140347 18 8 0 -5.731549 -0.906981 0.329009 19 8 0 -4.404428 -2.622278 0.139372 20 1 0 -4.687969 1.279431 0.076825 21 1 0 -2.785015 2.773982 -0.286320 22 1 0 -0.727023 3.203406 -0.971949 23 1 0 1.517948 3.239717 -0.548583 24 6 0 3.281500 1.390029 -0.588472 25 6 0 4.203973 0.363653 -0.562951 26 1 0 5.220077 0.520131 -0.904747 27 1 0 3.584993 2.364016 -0.955813 28 1 0 0.629399 -0.223685 0.722525 29 1 0 2.226470 -2.065186 0.759382 30 1 0 5.404440 -3.745173 0.267704 31 1 0 4.196798 -3.133457 1.423810 32 1 0 3.697783 -3.615880 -0.222459 33 8 0 1.223360 3.138611 1.801109 34 1 0 0.413383 3.662732 1.776968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5372266 0.1589103 0.1283390 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1417.9557122970 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.32D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.50D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999664 0.003438 -0.000097 -0.025690 Ang= 2.97 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 22244187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2069 1369. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 4.28D-13 for 2573 2556. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.02598 SCF Done: E(RB3LYP) = -935.924643719 A.U. after 19 cycles NFock= 19 Conv=0.73D-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 0.000028233 -0.000090159 0.000016504 2 8 0.000026726 -0.000012847 -0.000048746 3 6 -0.000416281 -0.000226416 0.001324436 4 6 0.000845793 0.000694127 0.000362126 5 6 -0.006928929 0.011713981 -0.003636687 6 6 -0.004855409 0.004891703 0.004092587 7 6 -0.004144280 -0.013212720 0.001735628 8 6 -0.010715740 -0.005994117 0.002522970 9 6 0.023217152 0.009140096 -0.001380011 10 6 -0.003385374 -0.005493353 0.001811881 11 6 0.001656395 -0.001742022 -0.003439608 12 6 -0.000167300 0.001352622 0.001932337 13 6 0.001399434 -0.002740742 -0.001000635 14 6 0.000256493 -0.008572676 0.000127299 15 1 0.001206420 -0.005273646 0.000742480 16 1 -0.000284678 -0.000391516 0.000440293 17 7 0.000747820 0.000111675 -0.000994249 18 8 0.000298351 -0.000261436 -0.000036961 19 8 -0.000021020 0.000232479 0.000228892 20 1 -0.000048599 0.000509224 -0.000067642 21 1 -0.000118313 -0.000237508 -0.000349401 22 1 0.004393151 0.006912037 -0.002269027 23 1 0.001720330 0.000848753 0.000223280 24 6 0.003642746 -0.001047021 -0.000983380 25 6 -0.002404102 -0.000394939 -0.001091118 26 1 -0.000049732 0.000120498 -0.000031970 27 1 0.000023090 0.000270625 0.000042284 28 1 -0.005321659 0.006810048 0.000373685 29 1 0.000229447 0.000066634 -0.000102755 30 1 -0.000007925 0.000006383 -0.000023260 31 1 -0.000008085 0.000009385 0.000007172 32 1 0.000020082 0.000060135 -0.000001603 33 8 -0.000901779 0.002792811 -0.000635936 34 1 0.000067542 -0.000852099 0.000109137 ------------------------------------------------------------------- Cartesian Forces: Max 0.023217152 RMS 0.003973274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062022393 RMS 0.009254247 Search for a saddle point. Step number 2 out of a maximum of 178 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 --- -0.04405 -0.01890 -0.00997 -0.00102 0.00055 Eigenvalues --- 0.00393 0.00633 0.00945 0.01271 0.01457 Eigenvalues --- 0.01642 0.01679 0.01716 0.01764 0.01797 Eigenvalues --- 0.01970 0.01982 0.02035 0.02097 0.02306 Eigenvalues --- 0.02317 0.02365 0.02519 0.02678 0.02748 Eigenvalues --- 0.02821 0.03030 0.03316 0.03471 0.05226 Eigenvalues --- 0.06109 0.08520 0.08557 0.09745 0.10882 Eigenvalues --- 0.10904 0.11198 0.11253 0.11393 0.11701 Eigenvalues --- 0.11789 0.12439 0.12549 0.12749 0.13802 Eigenvalues --- 0.16356 0.17308 0.17440 0.17623 0.18272 Eigenvalues --- 0.18482 0.19098 0.19614 0.19912 0.21338 Eigenvalues --- 0.21915 0.22036 0.23887 0.24887 0.26089 Eigenvalues --- 0.27519 0.31189 0.31932 0.32081 0.32882 Eigenvalues --- 0.33052 0.33801 0.34159 0.34679 0.35137 Eigenvalues --- 0.35290 0.35344 0.35506 0.35573 0.35848 Eigenvalues --- 0.36025 0.36469 0.36647 0.37111 0.38179 Eigenvalues --- 0.38937 0.40196 0.40734 0.42534 0.43689 Eigenvalues --- 0.44102 0.44737 0.45899 0.46102 0.48467 Eigenvalues --- 0.48504 0.51851 0.51880 0.52110 0.64394 Eigenvalues --- 2.75525 Eigenvectors required to have negative eigenvalues: D41 D40 D34 D32 D22 1 -0.38611 -0.32999 0.31600 0.30795 0.23812 D36 D23 D24 A17 A20 1 0.23371 0.21569 0.20774 0.20068 0.16090 RFO step: Lambda0=4.506878141D-04 Lambda=-1.90395751D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.990 Iteration 1 RMS(Cart)= 0.29593374 RMS(Int)= 0.02549366 Iteration 2 RMS(Cart)= 0.10359986 RMS(Int)= 0.00218601 Iteration 3 RMS(Cart)= 0.00375339 RMS(Int)= 0.00127553 Iteration 4 RMS(Cart)= 0.00000599 RMS(Int)= 0.00127553 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00127553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69881 -0.00001 0.00000 -0.00031 -0.00031 2.69850 R2 2.05460 0.00001 0.00000 0.00007 0.00007 2.05467 R3 2.06493 -0.00000 0.00000 -0.00003 -0.00003 2.06490 R4 2.06515 -0.00004 0.00000 -0.00004 -0.00004 2.06511 R5 2.57640 -0.00004 0.00000 0.00154 0.00154 2.57794 R6 2.63538 -0.00092 0.00000 0.00587 0.00583 2.64121 R7 2.64623 -0.00276 0.00000 -0.00287 -0.00298 2.64325 R8 2.63346 -0.00044 0.00000 -0.00450 -0.00445 2.62901 R9 2.04268 0.00009 0.00000 0.00004 0.00004 2.04271 R10 2.62650 0.00522 0.00000 0.01418 0.01426 2.64076 R11 2.03581 -0.00451 0.00000 0.00525 0.00525 2.04106 R12 2.76311 0.01426 0.00000 -0.00346 -0.00346 2.75965 R13 2.66438 -0.00034 0.00000 -0.02090 -0.02081 2.64357 R14 2.60307 0.02191 0.00000 0.04170 0.04170 2.64477 R15 2.04075 -0.00144 0.00000 0.00235 0.00195 2.04270 R16 4.24508 -0.00239 0.00000 -0.14776 -0.14862 4.09646 R17 2.71131 0.01428 0.00000 -0.00323 -0.00323 2.70808 R18 2.05161 -0.00006 0.00000 0.00043 0.00043 2.05204 R19 2.71251 -0.00004 0.00000 0.01196 0.01198 2.72448 R20 2.67467 0.00388 0.00000 0.02071 0.02074 2.69540 R21 2.58620 0.00276 0.00000 -0.00213 -0.00215 2.58406 R22 2.04805 -0.00040 0.00000 -0.00110 -0.00110 2.04695 R23 2.65506 -0.00270 0.00000 0.00155 0.00152 2.65658 R24 2.04233 -0.00006 0.00000 -0.00034 -0.00034 2.04199 R25 2.64177 -0.00064 0.00000 -0.00145 -0.00147 2.64030 R26 2.68712 0.00112 0.00000 -0.00676 -0.00676 2.68036 R27 2.60083 0.00220 0.00000 0.00362 0.00363 2.60445 R28 2.04259 -0.00010 0.00000 0.00009 0.00009 2.04268 R29 2.02697 -0.00105 0.00000 -0.00679 -0.00679 2.02018 R30 2.35202 0.00031 0.00000 0.00529 0.00529 2.35731 R31 2.35283 -0.00022 0.00000 0.00435 0.00435 2.35718 R32 4.47911 0.00464 0.00000 0.03234 0.03330 4.51241 R33 2.60827 0.00187 0.00000 0.01060 0.01054 2.61881 R34 2.04902 0.00006 0.00000 0.00042 0.00042 2.04945 R35 2.04735 0.00003 0.00000 -0.00025 -0.00025 2.04710 R36 1.82371 0.00019 0.00000 0.00073 0.00073 1.82444 A1 1.84675 0.00004 0.00000 0.00001 0.00001 1.84676 A2 1.94013 -0.00003 0.00000 0.00053 0.00053 1.94066 A3 1.93949 0.00001 0.00000 0.00012 0.00012 1.93961 A4 1.91108 -0.00001 0.00000 -0.00049 -0.00049 1.91059 A5 1.91115 0.00001 0.00000 -0.00010 -0.00010 1.91105 A6 1.91399 -0.00002 0.00000 -0.00008 -0.00008 1.91390 A7 2.06575 -0.00013 0.00000 0.00062 0.00062 2.06637 A8 2.17717 0.00048 0.00000 -0.00440 -0.00434 2.17283 A9 2.02519 0.00076 0.00000 -0.00194 -0.00188 2.02331 A10 2.08078 -0.00125 0.00000 0.00629 0.00617 2.08694 A11 2.08841 0.00124 0.00000 -0.00569 -0.00567 2.08274 A12 2.11186 -0.00040 0.00000 0.00149 0.00149 2.11335 A13 2.08284 -0.00084 0.00000 0.00419 0.00418 2.08703 A14 2.13234 0.00245 0.00000 -0.00827 -0.00813 2.12421 A15 2.06853 -0.00408 0.00000 0.01890 0.01890 2.08743 A16 2.08103 0.00149 0.00000 -0.01087 -0.01098 2.07005 A17 2.17570 0.02391 0.00000 -0.07797 -0.07867 2.09703 A18 2.04376 -0.00684 0.00000 0.01727 0.01668 2.06044 A19 2.06358 -0.01699 0.00000 0.06187 0.06083 2.12441 A20 2.22467 0.04978 0.00000 0.03902 0.03442 2.25909 A21 1.95934 -0.01856 0.00000 0.00156 -0.00374 1.95559 A22 1.71857 -0.02375 0.00000 0.03756 0.03501 1.75359 A23 2.00742 -0.02516 0.00000 -0.11424 -0.11699 1.89042 A24 1.89580 -0.00418 0.00000 0.02932 0.02807 1.92387 A25 2.31087 0.06202 0.00000 0.10072 0.09589 2.40676 A26 1.99536 -0.03058 0.00000 -0.11149 -0.11597 1.87940 A27 1.97662 -0.03146 0.00000 0.00604 0.00048 1.97710 A28 1.97652 -0.00494 0.00000 -0.00365 -0.00369 1.97283 A29 2.29493 0.01031 0.00000 0.02742 0.02739 2.32232 A30 2.00899 -0.00487 0.00000 -0.02293 -0.02292 1.98607 A31 2.15043 0.00340 0.00000 0.01502 0.01498 2.16542 A32 2.05974 -0.00159 0.00000 -0.00423 -0.00425 2.05549 A33 2.07291 -0.00183 0.00000 -0.01096 -0.01097 2.06193 A34 2.08282 -0.00012 0.00000 0.00252 0.00244 2.08527 A35 2.11172 -0.00004 0.00000 -0.00559 -0.00557 2.10615 A36 2.08857 0.00017 0.00000 0.00301 0.00304 2.09161 A37 2.08533 -0.00064 0.00000 -0.00884 -0.00891 2.07642 A38 2.10095 -0.00012 0.00000 0.00275 0.00278 2.10373 A39 2.09686 0.00075 0.00000 0.00605 0.00608 2.10294 A40 2.10372 0.00073 0.00000 0.00849 0.00846 2.11218 A41 2.08049 0.00001 0.00000 0.00176 0.00177 2.08226 A42 2.09886 -0.00074 0.00000 -0.01032 -0.01031 2.08855 A43 2.13484 0.00145 0.00000 0.00527 0.00517 2.14002 A44 2.10626 0.00019 0.00000 0.01594 0.01579 2.12206 A45 2.04120 -0.00174 0.00000 -0.02237 -0.02249 2.01870 A46 2.07473 0.00031 0.00000 0.00145 0.00145 2.07618 A47 2.08000 -0.00037 0.00000 0.00110 0.00110 2.08110 A48 2.12846 0.00006 0.00000 -0.00255 -0.00255 2.12591 A49 2.12282 0.00449 0.00000 -0.01261 -0.01249 2.11033 A50 2.08065 -0.00227 0.00000 0.00801 0.00792 2.08857 A51 2.07964 -0.00224 0.00000 0.00447 0.00441 2.08405 A52 2.09777 -0.00018 0.00000 0.00198 0.00184 2.09961 A53 2.07526 0.00004 0.00000 -0.00089 -0.00085 2.07441 A54 2.11016 0.00014 0.00000 -0.00109 -0.00103 2.10912 A55 1.66950 -0.00078 0.00000 -0.01792 -0.01802 1.65148 A56 1.62717 -0.00197 0.00000 -0.03962 -0.03937 1.58780 D1 3.14031 -0.00002 0.00000 -0.00244 -0.00244 3.13786 D2 -1.06962 -0.00002 0.00000 -0.00275 -0.00275 -1.07237 D3 1.06731 -0.00006 0.00000 -0.00240 -0.00240 1.06492 D4 0.00107 0.00055 0.00000 0.00655 0.00652 0.00759 D5 3.13250 -0.00057 0.00000 0.00160 0.00163 3.13413 D6 -3.13261 0.00007 0.00000 0.00565 0.00591 -3.12670 D7 0.02171 0.00073 0.00000 0.00581 0.00552 0.02723 D8 0.01944 0.00120 0.00000 0.01079 0.01102 0.03046 D9 -3.10942 0.00187 0.00000 0.01095 0.01063 -3.09880 D10 3.13889 0.00031 0.00000 0.00235 0.00260 3.14149 D11 -0.00211 -0.00021 0.00000 -0.00802 -0.00828 -0.01039 D12 -0.01228 -0.00073 0.00000 -0.00237 -0.00210 -0.01438 D13 3.12991 -0.00125 0.00000 -0.01274 -0.01298 3.11693 D14 -0.00073 0.00057 0.00000 0.00576 0.00513 0.00440 D15 -3.08743 0.00326 0.00000 0.01096 0.00988 -3.07755 D16 3.12834 -0.00009 0.00000 0.00559 0.00550 3.13385 D17 0.04164 0.00261 0.00000 0.01079 0.01025 0.05189 D18 3.09842 0.00208 0.00000 0.04541 0.04276 3.14118 D19 -0.02428 -0.00260 0.00000 -0.02988 -0.02994 -0.05422 D20 -0.09844 -0.00081 0.00000 0.04107 0.03896 -0.05948 D21 3.06204 -0.00548 0.00000 -0.03421 -0.03374 3.02830 D22 -0.61438 -0.01055 0.00000 -0.35798 -0.35894 -0.97332 D23 3.00202 -0.01557 0.00000 -0.14666 -0.14497 2.85705 D24 1.50421 -0.00797 0.00000 -0.25435 -0.25403 1.25018 D25 2.50813 -0.00571 0.00000 -0.28237 -0.28403 2.22410 D26 -0.15866 -0.01073 0.00000 -0.07105 -0.07006 -0.22871 D27 -1.65647 -0.00314 0.00000 -0.17874 -0.17911 -1.83559 D28 0.03159 0.00311 0.00000 0.03834 0.03881 0.07040 D29 -3.12323 0.00223 0.00000 0.02748 0.02849 -3.09474 D30 -3.09237 -0.00171 0.00000 -0.03041 -0.03353 -3.12589 D31 0.03600 -0.00259 0.00000 -0.04127 -0.04385 -0.00785 D32 0.38874 -0.00995 0.00000 0.40376 0.40009 0.78882 D33 -2.78320 -0.01176 0.00000 0.19044 0.19098 -2.59222 D34 3.04455 -0.00261 0.00000 0.21520 0.21642 -3.02221 D35 -0.12738 -0.00442 0.00000 0.00188 0.00732 -0.12006 D36 -1.65327 -0.00886 0.00000 0.28810 0.28423 -1.36905 D37 1.45798 -0.01067 0.00000 0.07477 0.07512 1.53310 D38 -2.83538 -0.01962 0.00000 -0.04376 -0.04333 -2.87872 D39 -0.49045 0.02245 0.00000 0.04138 0.04058 -0.44986 D40 2.61942 -0.00400 0.00000 0.06863 0.06606 2.68548 D41 -0.43721 -0.01138 0.00000 0.05700 0.05428 -0.38293 D42 -0.49209 -0.00220 0.00000 0.28179 0.28451 -0.20757 D43 2.73447 -0.00958 0.00000 0.27016 0.27273 3.00720 D44 -3.05783 -0.00313 0.00000 0.01276 0.01287 -3.04496 D45 0.06792 -0.00415 0.00000 -0.00022 -0.00015 0.06777 D46 0.01351 0.00377 0.00000 0.02484 0.02471 0.03822 D47 3.13926 0.00275 0.00000 0.01185 0.01169 -3.13224 D48 3.03660 0.00462 0.00000 -0.00762 -0.00748 3.02912 D49 -0.15155 0.00183 0.00000 -0.03861 -0.03876 -0.19031 D50 -0.01878 -0.00288 0.00000 -0.02022 -0.02009 -0.03887 D51 3.07626 -0.00568 0.00000 -0.05120 -0.05137 3.02489 D52 0.00391 -0.00204 0.00000 -0.01003 -0.01008 -0.00618 D53 3.13270 -0.00163 0.00000 -0.01618 -0.01621 3.11649 D54 -3.12173 -0.00101 0.00000 0.00298 0.00292 -3.11881 D55 0.00707 -0.00060 0.00000 -0.00316 -0.00321 0.00386 D56 -0.01692 -0.00078 0.00000 -0.01062 -0.01067 -0.02759 D57 3.13361 0.00022 0.00000 -0.00512 -0.00518 3.12842 D58 3.13729 -0.00119 0.00000 -0.00449 -0.00453 3.13277 D59 0.00464 -0.00018 0.00000 0.00100 0.00096 0.00560 D60 0.01186 0.00161 0.00000 0.01497 0.01492 0.02678 D61 -3.11366 0.00215 0.00000 0.02017 0.02016 -3.09350 D62 -3.13865 0.00061 0.00000 0.00947 0.00942 -3.12923 D63 0.01901 0.00114 0.00000 0.01467 0.01466 0.03367 D64 -0.00128 -0.00027 0.00000 0.00316 0.00314 0.00186 D65 3.13787 -0.00036 0.00000 0.00334 0.00332 3.14119 D66 -3.13388 0.00075 0.00000 0.00877 0.00879 -3.12509 D67 0.00528 0.00066 0.00000 0.00894 0.00896 0.01424 D68 0.00673 0.00038 0.00000 0.00143 0.00158 0.00831 D69 -3.08994 0.00303 0.00000 0.03039 0.03021 -3.05973 D70 3.13209 -0.00015 0.00000 -0.00371 -0.00357 3.12852 D71 0.03541 0.00250 0.00000 0.02524 0.02507 0.06048 D72 1.67795 0.00225 0.00000 0.03828 0.03800 1.71595 D73 -0.01383 -0.00158 0.00000 -0.02285 -0.02333 -0.03717 D74 3.12715 -0.00105 0.00000 -0.01227 -0.01223 3.11492 D75 3.14098 -0.00070 0.00000 -0.01202 -0.01307 3.12791 D76 -0.00122 -0.00017 0.00000 -0.00144 -0.00196 -0.00319 Item Value Threshold Converged? Maximum Force 0.062022 0.000450 NO RMS Force 0.009254 0.000300 NO Maximum Displacement 1.421498 0.001800 NO RMS Displacement 0.392597 0.001200 NO Predicted change in Energy=-1.490575D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.992755 0.180405 0.687889 2 8 0 -0.682015 0.110440 2.079897 3 6 0 0.629837 0.130930 2.453562 4 6 0 1.704572 0.225055 1.564992 5 6 0 3.003441 0.218919 2.063358 6 6 0 3.264389 0.115686 3.432323 7 6 0 4.641489 0.112063 3.918308 8 6 0 5.704499 -0.729562 3.571299 9 6 0 6.285540 -1.272161 2.378983 10 6 0 7.683500 -1.591845 2.527678 11 6 0 8.484721 -2.018496 1.505004 12 6 0 7.940652 -2.172141 0.217892 13 6 0 6.581136 -1.915649 0.022814 14 6 0 5.782951 -1.487518 1.061605 15 1 0 4.742158 -1.392232 0.836867 16 1 0 6.147530 -2.075174 -0.954411 17 7 0 8.754951 -2.597991 -0.862560 18 8 0 9.961286 -2.836048 -0.652384 19 8 0 8.246967 -2.726686 -1.994508 20 1 0 9.532694 -2.221028 1.673454 21 1 0 8.130051 -1.460328 3.505749 22 1 0 6.340723 -0.834661 4.444989 23 1 0 4.697837 0.310545 4.979385 24 6 0 2.174886 0.083881 4.309215 25 6 0 0.874911 0.069209 3.829286 26 1 0 0.032588 0.019787 4.508653 27 1 0 2.347929 0.048297 5.379249 28 1 0 3.835040 0.351193 1.386951 29 1 0 1.542120 0.313734 0.499996 30 1 0 -2.077620 0.145459 0.624398 31 1 0 -0.632143 1.113904 0.249104 32 1 0 -0.568197 -0.668511 0.146292 33 8 0 5.184144 2.183370 3.580123 34 1 0 6.132516 2.032643 3.679971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427985 0.000000 3 C 2.398510 1.364185 0.000000 4 C 2.836701 2.444189 1.397666 0.000000 5 C 4.226462 3.687090 2.407073 1.391211 0.000000 6 C 5.065509 4.171713 2.810529 2.435552 1.397432 7 C 6.494996 5.632002 4.270736 3.765148 2.476985 8 C 7.348150 6.611917 5.267066 4.575586 3.235617 9 C 7.612051 7.109702 5.827624 4.887690 3.618717 10 C 9.044506 8.548692 7.261378 6.322616 5.039585 11 C 9.763472 9.428251 8.198719 7.141956 5.946613 12 C 9.249926 9.111949 7.984383 6.815418 5.787829 13 C 7.886671 7.816008 6.746479 5.544529 4.638976 14 C 6.987976 6.736926 5.577768 4.451908 3.411907 15 H 5.948496 5.764096 4.673854 3.517487 2.668937 16 H 7.666058 7.786310 6.850264 5.601636 4.924946 17 N 10.253836 10.249390 9.190275 7.973108 7.041012 18 O 11.440556 11.376599 10.272575 9.080773 8.069677 19 O 10.050815 10.216496 9.272107 8.011601 7.255166 20 H 10.840815 10.485285 9.241273 8.202108 6.981154 21 H 9.688030 9.063822 7.739019 6.920537 5.584128 22 H 8.302172 7.470323 6.124735 5.559792 4.233161 23 H 7.128584 6.114726 4.791729 4.541478 3.373809 24 C 4.812200 3.623872 2.415127 2.787810 2.397626 25 C 3.656353 2.342239 1.398745 2.416537 2.769757 26 H 3.959213 2.533324 2.143002 3.391578 3.852933 27 H 5.760771 4.479972 3.393864 3.872171 3.384367 28 H 4.881133 4.576234 3.385189 2.141613 1.080083 29 H 2.545323 2.735725 2.163815 1.080958 2.142090 30 H 1.087284 2.016784 3.267472 3.898208 5.281400 31 H 1.092700 2.088356 2.723687 2.825217 4.160528 32 H 1.092810 2.087713 2.719905 2.824296 4.149611 33 O 7.108514 6.399964 5.120876 4.472491 3.303802 34 H 7.946876 7.258990 5.949796 5.229456 3.961583 6 7 8 9 10 6 C 0.000000 7 C 1.460342 0.000000 8 C 2.586096 1.399549 0.000000 9 C 3.487549 2.643577 1.433053 0.000000 10 C 4.823130 3.753796 2.397733 1.441735 0.000000 11 C 5.959962 5.013357 3.696020 2.481381 1.367424 12 C 6.118345 5.458493 4.280976 2.866997 2.395408 13 C 5.172222 4.800908 3.842791 2.460282 2.755794 14 C 3.812311 3.467325 2.622826 1.426345 2.402570 15 H 3.345745 3.430498 2.973609 2.185078 3.398556 16 H 5.688216 5.549374 4.742257 3.431529 3.836373 17 N 7.480397 6.864522 5.696964 4.285256 3.695140 18 O 8.381288 7.608076 6.355865 5.014582 4.104771 19 O 7.896560 7.484608 6.436681 5.009018 4.696332 20 H 6.917044 5.865711 4.525634 3.455738 2.131921 21 H 5.115063 3.848725 2.534091 2.169614 1.083202 22 H 3.375276 2.015212 1.085892 2.112542 2.460174 23 H 2.118052 1.080951 2.019381 3.433344 4.306291 24 C 1.398917 2.497545 3.696536 4.739422 6.027168 25 C 2.422673 3.767873 4.901991 5.759996 7.128125 26 H 3.407671 4.647471 5.797476 6.730827 8.065859 27 H 2.152896 2.720079 3.891055 5.123474 6.268161 28 H 2.136505 2.667454 3.071528 3.102315 4.459518 29 H 3.406460 4.618616 5.277004 5.342817 6.742350 30 H 6.035097 7.483140 8.367274 8.662024 10.095552 31 H 5.129551 6.502149 7.388396 7.621288 9.036753 32 H 5.108980 6.479060 7.147105 7.233465 8.637943 33 O 2.825354 2.167754 2.959057 3.820537 4.648297 34 H 3.458643 2.443071 2.797282 3.554956 4.107340 11 12 13 14 15 11 C 0.000000 12 C 1.405800 0.000000 13 C 2.414767 1.397186 0.000000 14 C 2.788925 2.415830 1.378217 0.000000 15 H 3.852971 3.349888 2.078097 1.069035 0.000000 16 H 3.393287 2.144525 1.080940 2.131333 2.377006 17 N 2.452386 1.418383 2.444372 3.710573 4.521550 18 O 2.739153 2.298068 3.567694 4.713255 5.616206 19 O 3.578357 2.301318 2.739044 4.116642 4.699057 20 H 1.080575 2.157694 3.395521 3.869492 4.933154 21 H 2.107208 3.369354 3.838918 3.388725 4.313396 22 H 3.826448 4.713488 4.558724 3.490648 3.985579 23 H 5.642362 6.273069 5.750683 4.445166 4.479048 24 C 7.217867 7.421092 6.464239 5.102391 4.563660 25 C 8.226178 8.245636 7.140720 5.845709 5.103526 26 H 9.198644 9.260273 8.170199 6.871738 6.136438 27 H 7.545967 7.927704 7.104120 5.727142 5.332982 28 H 5.220047 4.958827 3.813198 2.698344 2.040830 29 H 7.392499 6.870253 5.530781 4.641612 3.641984 30 H 10.817634 10.290884 8.920993 8.040295 6.994213 31 H 9.721441 9.181061 7.826927 6.970006 5.958968 32 H 9.253317 8.640980 7.258344 6.468821 5.403752 33 O 5.731981 6.154138 5.604283 4.491873 4.528326 34 H 5.164792 5.738951 5.400469 4.401088 4.663272 16 17 18 19 20 16 H 0.000000 17 N 2.660906 0.000000 18 O 3.900626 1.247433 0.000000 19 O 2.431853 1.247364 2.179942 0.000000 20 H 4.287923 2.679245 2.443657 3.919531 0.000000 21 H 4.919497 4.557072 4.747220 5.645366 2.429687 22 H 5.543439 6.091626 6.564849 6.977152 4.448831 23 H 6.557683 7.684276 8.325970 8.393824 6.380744 24 C 6.938961 8.788456 9.683567 9.192735 8.148446 25 C 7.435230 9.551042 10.539834 9.802082 9.211406 26 H 8.463241 10.572716 11.548643 10.830986 10.164232 27 H 7.685138 9.328074 10.132287 9.842331 8.396642 28 H 4.088624 6.161454 7.200575 6.353952 6.257928 29 H 5.388134 7.896812 9.062641 7.773139 8.464709 30 H 8.664695 11.273073 12.468152 11.031999 11.895384 31 H 7.588322 10.155368 11.341761 9.930888 10.792333 32 H 6.949190 9.574015 10.779894 9.301948 10.332982 33 O 6.294864 7.439725 8.119714 8.035300 6.476418 34 H 6.192890 6.996752 7.558633 7.702067 5.803537 21 22 23 24 25 21 H 0.000000 22 H 2.115496 0.000000 23 H 4.133726 2.072717 0.000000 24 C 6.204363 4.268062 2.620264 0.000000 25 C 7.421672 5.574152 3.999466 1.385814 0.000000 26 H 8.292494 6.366059 4.697944 2.152516 1.083278 27 H 6.262498 4.194623 2.398068 1.084520 2.138365 28 H 5.120354 4.127505 3.694814 3.371527 3.847971 29 H 7.455379 6.317308 5.479369 3.868251 3.404281 30 H 10.727408 9.296562 8.056052 5.627208 4.358275 31 H 9.695796 8.367989 7.171446 5.042307 4.022475 32 H 9.358014 8.138770 7.214461 5.041877 4.023833 33 O 4.686196 3.345771 2.387865 3.740997 4.806376 34 H 4.027573 2.974902 2.590831 4.456059 5.614248 26 27 28 29 30 26 H 0.000000 27 H 2.473773 0.000000 28 H 4.930872 4.271029 0.000000 29 H 4.293532 4.952463 2.458775 0.000000 30 H 4.422240 6.496425 5.965179 3.625784 0.000000 31 H 4.447777 6.027831 4.672489 2.330373 1.779926 32 H 4.457004 6.033361 4.686953 2.354432 1.780306 33 O 5.664079 3.979888 3.160215 5.123188 8.100778 34 H 6.476683 4.598726 3.655628 5.842827 8.961268 31 32 33 34 31 H 0.000000 32 H 1.786523 0.000000 33 O 6.787389 7.281061 0.000000 34 H 7.640390 8.042554 0.965452 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.136015 -2.876589 0.249742 2 8 0 5.251061 -1.564286 -0.301409 3 6 0 4.184427 -0.720430 -0.195581 4 6 0 2.976270 -1.046042 0.427159 5 6 0 1.950560 -0.106660 0.457968 6 6 0 2.093456 1.156178 -0.123096 7 6 0 0.994146 2.116090 -0.071284 8 6 0 -0.328495 1.977409 -0.507319 9 6 0 -1.377316 1.004022 -0.429015 10 6 0 -2.693628 1.583882 -0.527421 11 6 0 -3.854870 0.878875 -0.371437 12 6 0 -3.796399 -0.500147 -0.104694 13 6 0 -2.548120 -1.124278 -0.038446 14 6 0 -1.384336 -0.403612 -0.198843 15 1 0 -0.482341 -0.977298 -0.210020 16 1 0 -2.498353 -2.192130 0.121697 17 7 0 -4.986525 -1.250106 0.076884 18 8 0 -6.086257 -0.667150 -0.005821 19 8 0 -4.906480 -2.472486 0.312035 20 1 0 -4.813158 1.374277 -0.433909 21 1 0 -2.763437 2.649147 -0.710897 22 1 0 -0.673579 2.955098 -0.830122 23 1 0 1.322230 3.121238 -0.295991 24 6 0 3.330592 1.484501 -0.687602 25 6 0 4.356436 0.554513 -0.744599 26 1 0 5.305696 0.802154 -1.204022 27 1 0 3.484069 2.473000 -1.106528 28 1 0 1.037319 -0.331125 0.989179 29 1 0 2.831043 -2.010132 0.893968 30 1 0 6.086150 -3.366074 0.050160 31 1 0 4.965483 -2.838440 1.328379 32 1 0 4.329491 -3.436240 -0.230407 33 8 0 1.038781 2.653343 2.028365 34 1 0 0.165806 3.065616 2.021764 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6234980 0.1354310 0.1169348 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1395.4790666064 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.06D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 8.21D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999895 -0.012321 0.000052 -0.007651 Ang= -1.66 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= 22391472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 1270 462. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1679 893. Error on total polarization charges = 0.02549 SCF Done: E(RB3LYP) = -935.926408172 A.U. after 20 cycles NFock= 20 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 0.000035585 -0.000056735 0.000056626 2 8 -0.000192714 0.000035938 -0.000123759 3 6 -0.000145309 0.000032603 0.000580467 4 6 0.001006571 -0.000232420 0.000117776 5 6 -0.006900099 0.000319999 0.000889762 6 6 0.004316969 0.011850179 -0.017886713 7 6 -0.000897268 -0.013138459 0.013216663 8 6 -0.002080618 0.006098425 -0.001518767 9 6 0.016613714 0.001801604 0.003432063 10 6 -0.002737863 -0.002449367 0.001534585 11 6 0.000753110 -0.000409065 -0.001146364 12 6 0.001439003 -0.000030926 0.000509691 13 6 -0.002198344 -0.000868511 0.000386732 14 6 -0.000809449 -0.001881797 0.003057031 15 1 -0.008086074 0.004639897 0.001361811 16 1 0.000005976 0.000086279 0.000076637 17 7 -0.000607122 0.000274685 0.000963401 18 8 0.000153204 -0.000113207 -0.000127623 19 8 -0.000018408 0.000106982 -0.000294430 20 1 0.000051350 -0.000006355 -0.000069259 21 1 -0.000149019 0.000013917 0.000135536 22 1 0.008335445 -0.000148079 -0.005935754 23 1 -0.003850805 0.003190988 0.001240690 24 6 0.000306122 -0.002238021 0.000837596 25 6 -0.000075636 0.000183874 -0.000181644 26 1 0.000031948 0.000099778 0.000046275 27 1 -0.000030370 0.000002849 -0.000019273 28 1 -0.001500085 -0.000548729 -0.001442040 29 1 -0.000058804 0.000030012 -0.000006804 30 1 -0.000013417 -0.000004842 -0.000002061 31 1 -0.000006754 0.000029763 -0.000005609 32 1 0.000036479 0.000044951 -0.000015514 33 8 -0.002601893 -0.006468370 0.000324076 34 1 -0.000125424 -0.000247839 0.000008199 ------------------------------------------------------------------- Cartesian Forces: Max 0.017886713 RMS 0.003876077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022292420 RMS 0.003564202 Search for a saddle point. Step number 3 out of a maximum of 178 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 --- -0.04359 -0.01559 -0.00535 0.00048 0.00392 Eigenvalues --- 0.00632 0.00852 0.01070 0.01272 0.01463 Eigenvalues --- 0.01668 0.01689 0.01714 0.01767 0.01806 Eigenvalues --- 0.01937 0.01988 0.02040 0.02235 0.02316 Eigenvalues --- 0.02356 0.02369 0.02520 0.02712 0.02747 Eigenvalues --- 0.02821 0.03047 0.03390 0.03536 0.05562 Eigenvalues --- 0.06394 0.08520 0.08557 0.09692 0.10881 Eigenvalues --- 0.10903 0.11210 0.11254 0.11411 0.11700 Eigenvalues --- 0.11787 0.12433 0.12551 0.12749 0.13893 Eigenvalues --- 0.16516 0.17318 0.17474 0.17625 0.18272 Eigenvalues --- 0.18490 0.19097 0.19621 0.19907 0.21427 Eigenvalues --- 0.21923 0.22045 0.24095 0.25110 0.26136 Eigenvalues --- 0.27520 0.31189 0.31931 0.32086 0.32882 Eigenvalues --- 0.33058 0.33800 0.34158 0.34688 0.35143 Eigenvalues --- 0.35267 0.35345 0.35498 0.35573 0.35856 Eigenvalues --- 0.36066 0.36478 0.36742 0.37123 0.38181 Eigenvalues --- 0.39185 0.40209 0.40730 0.42589 0.43692 Eigenvalues --- 0.44098 0.44764 0.45894 0.46102 0.48465 Eigenvalues --- 0.48503 0.51851 0.51880 0.52110 0.64395 Eigenvalues --- 2.74926 Eigenvectors required to have negative eigenvalues: D41 D32 D40 D34 D36 1 0.39236 -0.34643 0.33878 -0.32295 -0.25803 D23 D22 A17 D24 A20 1 -0.20302 -0.20156 -0.19234 -0.19146 -0.16245 RFO step: Lambda0=3.793930451D-04 Lambda=-1.85225120D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.04526783 RMS(Int)= 0.00459530 Iteration 2 RMS(Cart)= 0.00775390 RMS(Int)= 0.00013955 Iteration 3 RMS(Cart)= 0.00003768 RMS(Int)= 0.00013758 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69850 -0.00003 0.00000 0.00029 0.00029 2.69879 R2 2.05467 0.00001 0.00000 -0.00001 -0.00001 2.05466 R3 2.06490 0.00003 0.00000 0.00000 0.00000 2.06491 R4 2.06511 -0.00001 0.00000 -0.00006 -0.00006 2.06505 R5 2.57794 0.00016 0.00000 -0.00033 -0.00033 2.57760 R6 2.64121 -0.00052 0.00000 0.00001 0.00000 2.64121 R7 2.64325 -0.00133 0.00000 -0.00166 -0.00166 2.64158 R8 2.62901 -0.00052 0.00000 -0.00064 -0.00063 2.62838 R9 2.04271 0.00002 0.00000 -0.00013 -0.00013 2.04259 R10 2.64076 0.00271 0.00000 0.00237 0.00237 2.64314 R11 2.04106 -0.00032 0.00000 0.00144 0.00144 2.04251 R12 2.75965 0.00875 0.00000 0.01261 0.01261 2.77225 R13 2.64357 0.00132 0.00000 0.00259 0.00259 2.64616 R14 2.64477 0.00323 0.00000 0.02540 0.02540 2.67017 R15 2.04270 0.00225 0.00000 0.00233 0.00244 2.04514 R16 4.09646 -0.00584 0.00000 -0.26297 -0.26274 3.83372 R17 2.70808 -0.00684 0.00000 -0.02593 -0.02593 2.68215 R18 2.05204 0.00012 0.00000 -0.00029 -0.00029 2.05175 R19 2.72448 -0.00301 0.00000 0.01003 0.01003 2.73451 R20 2.69540 -0.00373 0.00000 0.00192 0.00192 2.69732 R21 2.58406 0.00129 0.00000 -0.00669 -0.00670 2.57736 R22 2.04695 0.00006 0.00000 0.00058 0.00058 2.04753 R23 2.65658 0.00151 0.00000 0.00970 0.00970 2.66627 R24 2.04199 0.00004 0.00000 0.00029 0.00029 2.04228 R25 2.64030 0.00276 0.00000 0.00834 0.00834 2.64864 R26 2.68036 -0.00077 0.00000 -0.02170 -0.02170 2.65866 R27 2.60445 -0.00148 0.00000 -0.00579 -0.00578 2.59867 R28 2.04268 -0.00009 0.00000 0.00032 0.00032 2.04300 R29 2.02018 0.00800 0.00000 0.00322 0.00322 2.02341 R30 2.35731 0.00015 0.00000 0.01072 0.01072 2.36803 R31 2.35718 0.00026 0.00000 0.01073 0.01073 2.36790 R32 4.51241 -0.00149 0.00000 -0.10409 -0.10434 4.40808 R33 2.61881 -0.00020 0.00000 0.00001 0.00000 2.61881 R34 2.04945 -0.00002 0.00000 -0.00017 -0.00017 2.04928 R35 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R36 1.82444 -0.00009 0.00000 0.00039 0.00039 1.82484 A1 1.84676 0.00001 0.00000 -0.00004 -0.00004 1.84672 A2 1.94066 -0.00002 0.00000 -0.00008 -0.00008 1.94058 A3 1.93961 0.00003 0.00000 0.00008 0.00008 1.93970 A4 1.91059 -0.00001 0.00000 0.00001 0.00001 1.91060 A5 1.91105 0.00002 0.00000 -0.00001 -0.00001 1.91104 A6 1.91390 -0.00003 0.00000 0.00003 0.00003 1.91393 A7 2.06637 -0.00015 0.00000 -0.00003 -0.00003 2.06634 A8 2.17283 0.00014 0.00000 0.00010 0.00010 2.17294 A9 2.02331 0.00046 0.00000 0.00180 0.00180 2.02511 A10 2.08694 -0.00060 0.00000 -0.00186 -0.00187 2.08507 A11 2.08274 0.00080 0.00000 0.00312 0.00312 2.08586 A12 2.11335 -0.00045 0.00000 -0.00060 -0.00060 2.11276 A13 2.08703 -0.00034 0.00000 -0.00251 -0.00252 2.08451 A14 2.12421 0.00121 0.00000 0.00082 0.00082 2.12503 A15 2.08743 -0.00269 0.00000 -0.00858 -0.00857 2.07886 A16 2.07005 0.00149 0.00000 0.00780 0.00779 2.07784 A17 2.09703 0.01534 0.00000 0.03432 0.03427 2.13130 A18 2.06044 -0.00375 0.00000 -0.00568 -0.00572 2.05472 A19 2.12441 -0.01156 0.00000 -0.02772 -0.02779 2.09662 A20 2.25909 0.00223 0.00000 0.01951 0.01934 2.27843 A21 1.95559 -0.00214 0.00000 -0.01798 -0.01832 1.93727 A22 1.75359 -0.00509 0.00000 0.00433 0.00426 1.75785 A23 1.89042 0.00268 0.00000 -0.00746 -0.00692 1.88350 A24 1.92387 -0.00032 0.00000 -0.05209 -0.05199 1.87188 A25 2.40676 -0.01153 0.00000 -0.01638 -0.01638 2.39038 A26 1.87940 0.01444 0.00000 0.01509 0.01509 1.89449 A27 1.97710 -0.00303 0.00000 0.00053 0.00053 1.97764 A28 1.97283 0.01581 0.00000 0.01547 0.01544 1.98827 A29 2.32232 -0.02229 0.00000 -0.01248 -0.01252 2.30979 A30 1.98607 0.00660 0.00000 -0.00189 -0.00196 1.98411 A31 2.16542 -0.00396 0.00000 -0.00196 -0.00200 2.16341 A32 2.05549 0.00179 0.00000 -0.00105 -0.00104 2.05445 A33 2.06193 0.00217 0.00000 0.00279 0.00280 2.06473 A34 2.08527 -0.00063 0.00000 0.00463 0.00460 2.08987 A35 2.10615 0.00039 0.00000 -0.00087 -0.00086 2.10530 A36 2.09161 0.00024 0.00000 -0.00379 -0.00378 2.08783 A37 2.07642 0.00151 0.00000 -0.00633 -0.00636 2.07006 A38 2.10373 -0.00057 0.00000 0.00303 0.00303 2.10676 A39 2.10294 -0.00094 0.00000 0.00322 0.00323 2.10617 A40 2.11218 -0.00147 0.00000 0.00152 0.00151 2.11368 A41 2.08226 0.00078 0.00000 -0.00284 -0.00284 2.07942 A42 2.08855 0.00069 0.00000 0.00122 0.00121 2.08977 A43 2.14002 -0.00206 0.00000 0.00306 0.00299 2.14301 A44 2.12206 -0.00290 0.00000 -0.01404 -0.01408 2.10798 A45 2.01870 0.00500 0.00000 0.00970 0.00965 2.02835 A46 2.07618 0.00021 0.00000 0.00423 0.00423 2.08041 A47 2.08110 -0.00003 0.00000 0.00390 0.00390 2.08500 A48 2.12591 -0.00018 0.00000 -0.00813 -0.00813 2.11777 A49 2.11033 0.00228 0.00000 0.00522 0.00524 2.11557 A50 2.08857 -0.00110 0.00000 -0.00202 -0.00203 2.08654 A51 2.08405 -0.00117 0.00000 -0.00316 -0.00317 2.08089 A52 2.09961 0.00010 0.00000 -0.00110 -0.00111 2.09850 A53 2.07441 0.00001 0.00000 0.00127 0.00127 2.07568 A54 2.10912 -0.00010 0.00000 -0.00013 -0.00013 2.10899 A55 1.65148 -0.00020 0.00000 0.00079 0.00064 1.65212 A56 1.58780 0.00055 0.00000 0.00547 0.00516 1.59296 D1 3.13786 -0.00003 0.00000 -0.00138 -0.00138 3.13649 D2 -1.07237 -0.00005 0.00000 -0.00143 -0.00143 -1.07380 D3 1.06492 -0.00008 0.00000 -0.00138 -0.00138 1.06353 D4 0.00759 -0.00012 0.00000 -0.00184 -0.00185 0.00575 D5 3.13413 -0.00003 0.00000 0.00076 0.00076 3.13489 D6 -3.12670 -0.00013 0.00000 0.00235 0.00239 -3.12431 D7 0.02723 -0.00003 0.00000 0.00126 0.00122 0.02845 D8 0.03046 -0.00024 0.00000 -0.00037 -0.00034 0.03013 D9 -3.09880 -0.00013 0.00000 -0.00146 -0.00150 -3.10029 D10 3.14149 -0.00010 0.00000 -0.00475 -0.00472 3.13677 D11 -0.01039 0.00001 0.00000 -0.00052 -0.00055 -0.01094 D12 -0.01438 -0.00001 0.00000 -0.00227 -0.00223 -0.01661 D13 3.11693 0.00010 0.00000 0.00196 0.00194 3.11887 D14 0.00440 0.00013 0.00000 -0.00228 -0.00235 0.00204 D15 -3.07755 -0.00014 0.00000 -0.00340 -0.00352 -3.08108 D16 3.13385 0.00003 0.00000 -0.00119 -0.00120 3.13265 D17 0.05189 -0.00025 0.00000 -0.00231 -0.00237 0.04953 D18 3.14118 0.00010 0.00000 -0.01054 -0.01085 3.13033 D19 -0.05422 0.00037 0.00000 0.00764 0.00764 -0.04659 D20 -0.05948 0.00023 0.00000 -0.00998 -0.01023 -0.06971 D21 3.02830 0.00050 0.00000 0.00820 0.00826 3.03657 D22 -0.97332 0.00318 0.00000 0.04345 0.04359 -0.92973 D23 2.85705 -0.00226 0.00000 0.05918 0.05928 2.91633 D24 1.25018 -0.00138 0.00000 -0.01565 -0.01583 1.23435 D25 2.22410 0.00261 0.00000 0.02381 0.02391 2.24801 D26 -0.22871 -0.00283 0.00000 0.03954 0.03960 -0.18911 D27 -1.83559 -0.00195 0.00000 -0.03530 -0.03551 -1.87110 D28 0.07040 -0.00058 0.00000 -0.01013 -0.01009 0.06031 D29 -3.09474 -0.00044 0.00000 -0.00797 -0.00786 -3.10260 D30 -3.12589 0.00058 0.00000 0.01037 0.01003 -3.11587 D31 -0.00785 0.00071 0.00000 0.01254 0.01225 0.00441 D32 0.78882 -0.00641 0.00000 -0.04305 -0.04303 0.74579 D33 -2.59222 -0.00630 0.00000 -0.04595 -0.04594 -2.63816 D34 -3.02221 -0.00257 0.00000 -0.06198 -0.06217 -3.08438 D35 -0.12006 -0.00246 0.00000 -0.06488 -0.06508 -0.18514 D36 -1.36905 0.00007 0.00000 -0.00519 -0.00501 -1.37405 D37 1.53310 0.00018 0.00000 -0.00809 -0.00792 1.52518 D38 -2.87872 -0.00022 0.00000 0.00981 0.00984 -2.86887 D39 -0.44986 -0.00154 0.00000 0.00122 0.00214 -0.44773 D40 2.68548 0.00439 0.00000 0.04877 0.04878 2.73426 D41 -0.38293 0.00154 0.00000 0.02809 0.02811 -0.35482 D42 -0.20757 0.00278 0.00000 0.05062 0.05060 -0.15698 D43 3.00720 -0.00007 0.00000 0.02994 0.02993 3.03713 D44 -3.04496 -0.00055 0.00000 0.00581 0.00567 -3.03928 D45 0.06777 -0.00052 0.00000 -0.00299 -0.00311 0.06466 D46 0.03822 0.00034 0.00000 0.02168 0.02171 0.05993 D47 -3.13224 0.00037 0.00000 0.01287 0.01293 -3.11931 D48 3.02912 0.00280 0.00000 0.00183 0.00165 3.03076 D49 -0.19031 0.00372 0.00000 -0.01825 -0.01827 -0.20858 D50 -0.03887 -0.00035 0.00000 -0.01952 -0.01954 -0.05841 D51 3.02489 0.00057 0.00000 -0.03959 -0.03946 2.98543 D52 -0.00618 -0.00008 0.00000 -0.00772 -0.00776 -0.01393 D53 3.11649 -0.00008 0.00000 -0.00995 -0.00995 3.10654 D54 -3.11881 -0.00010 0.00000 0.00118 0.00114 -3.11767 D55 0.00386 -0.00010 0.00000 -0.00105 -0.00106 0.00280 D56 -0.02759 -0.00006 0.00000 -0.00970 -0.00968 -0.03727 D57 3.12842 -0.00009 0.00000 -0.00303 -0.00300 3.12542 D58 3.13277 -0.00006 0.00000 -0.00752 -0.00753 3.12523 D59 0.00560 -0.00009 0.00000 -0.00085 -0.00086 0.00474 D60 0.02678 0.00009 0.00000 0.01170 0.01173 0.03851 D61 -3.09350 -0.00011 0.00000 0.01751 0.01753 -3.07598 D62 -3.12923 0.00012 0.00000 0.00502 0.00506 -3.12417 D63 0.03367 -0.00008 0.00000 0.01084 0.01085 0.04453 D64 0.00186 0.00007 0.00000 -0.00037 -0.00039 0.00147 D65 3.14119 0.00019 0.00000 0.00041 0.00039 3.14158 D66 -3.12509 0.00002 0.00000 0.00648 0.00650 -3.11859 D67 0.01424 0.00015 0.00000 0.00727 0.00729 0.02152 D68 0.00831 0.00005 0.00000 0.00382 0.00378 0.01209 D69 -3.05973 -0.00051 0.00000 0.02377 0.02382 -3.03590 D70 3.12852 0.00024 0.00000 -0.00207 -0.00210 3.12642 D71 0.06048 -0.00032 0.00000 0.01788 0.01794 0.07842 D72 1.71595 -0.00174 0.00000 -0.01280 -0.01189 1.70406 D73 -0.03717 0.00031 0.00000 0.00754 0.00749 -0.02968 D74 3.11492 0.00020 0.00000 0.00322 0.00323 3.11815 D75 3.12791 0.00018 0.00000 0.00537 0.00525 3.13317 D76 -0.00319 0.00007 0.00000 0.00105 0.00099 -0.00220 Item Value Threshold Converged? Maximum Force 0.022292 0.000450 NO RMS Force 0.003564 0.000300 NO Maximum Displacement 0.330085 0.001800 NO RMS Displacement 0.048943 0.001200 NO Predicted change in Energy=-5.445351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019928 0.167857 0.695070 2 8 0 -0.696661 0.120633 2.085338 3 6 0 0.618414 0.144454 2.446626 4 6 0 1.685356 0.219058 1.546878 5 6 0 2.989892 0.215995 2.029283 6 6 0 3.268525 0.137518 3.397688 7 6 0 4.641467 0.119721 3.914253 8 6 0 5.735250 -0.712783 3.586962 9 6 0 6.314958 -1.247931 2.407105 10 6 0 7.709852 -1.605794 2.548998 11 6 0 8.496494 -2.028581 1.518166 12 6 0 7.947890 -2.152175 0.224148 13 6 0 6.585466 -1.876945 0.043777 14 6 0 5.802163 -1.450602 1.090545 15 1 0 4.754156 -1.359813 0.890735 16 1 0 6.142393 -2.027820 -0.930760 17 7 0 8.745530 -2.567837 -0.857686 18 8 0 9.954782 -2.830482 -0.660191 19 8 0 8.234154 -2.669635 -1.997091 20 1 0 9.541712 -2.251491 1.678806 21 1 0 8.160669 -1.497623 3.528310 22 1 0 6.378552 -0.796010 4.457630 23 1 0 4.655426 0.282549 4.984083 24 6 0 2.184057 0.118775 4.283345 25 6 0 0.878233 0.104506 3.819551 26 1 0 0.044164 0.068234 4.509844 27 1 0 2.366659 0.095214 5.352032 28 1 0 3.808351 0.330828 1.332743 29 1 0 1.512922 0.289462 0.482156 30 1 0 -2.105346 0.132854 0.641980 31 1 0 -0.662593 1.093692 0.237753 32 1 0 -0.600963 -0.690225 0.163726 33 8 0 5.208802 2.031919 3.543683 34 1 0 6.151526 1.857970 3.659936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428138 0.000000 3 C 2.398471 1.364008 0.000000 4 C 2.836681 2.444101 1.397668 0.000000 5 C 4.226239 3.688212 2.408983 1.390877 0.000000 6 C 5.069112 4.176751 2.815609 2.436919 1.398688 7 C 6.512823 5.642743 4.282464 3.788526 2.508004 8 C 7.400744 6.657247 5.311990 4.629462 3.290287 9 C 7.663947 7.151175 5.864377 4.932065 3.652656 10 C 9.099009 8.594475 7.304953 6.374080 5.085966 11 C 9.801231 9.458060 8.224856 7.172469 5.968420 12 C 9.275025 9.130057 7.995945 6.825811 5.783467 13 C 7.902368 7.822254 6.742807 5.537474 4.609858 14 C 7.022588 6.759668 5.590565 4.465883 3.401124 15 H 5.975961 5.773232 4.667759 3.512961 2.625280 16 H 7.665714 7.777233 6.829338 5.572462 4.871841 17 N 10.259593 10.249108 9.182865 7.962083 7.015104 18 O 11.457357 11.388602 10.279607 9.085938 8.063746 19 O 10.046748 10.208393 9.255550 7.986928 7.213934 20 H 10.879762 10.517438 9.271210 8.236707 7.009827 21 H 9.751125 9.118839 7.794361 6.985897 5.649824 22 H 8.356041 7.518421 6.173152 5.615064 4.289994 23 H 7.114664 6.088824 4.770244 4.543097 3.392533 24 C 4.810785 3.623503 2.413594 2.783345 2.395749 25 C 3.656421 2.342658 1.397864 2.414459 2.770666 26 H 3.961656 2.535705 2.142998 3.390490 3.853871 27 H 5.758607 4.478378 3.391190 3.867649 3.382849 28 H 4.872932 4.572277 3.383958 2.136693 1.080847 29 H 2.544690 2.735133 2.163403 1.080890 2.140196 30 H 1.087279 2.016884 3.267376 3.898165 5.281379 31 H 1.092702 2.088438 2.724179 2.826951 4.161799 32 H 1.092778 2.087880 2.719412 2.822615 4.146779 33 O 7.098338 6.376071 5.083082 4.437158 3.242615 34 H 7.942082 7.238464 5.918073 5.205548 3.918041 6 7 8 9 10 6 C 0.000000 7 C 1.467013 0.000000 8 C 2.616022 1.412991 0.000000 9 C 3.490198 2.634870 1.419334 0.000000 10 C 4.846112 3.775753 2.402892 1.447041 0.000000 11 C 5.962906 5.021720 3.692656 2.481678 1.363880 12 C 6.100042 5.450763 4.275060 2.872181 2.400025 13 C 5.129218 4.769318 3.825219 2.460519 2.759330 14 C 3.776818 3.433141 2.604026 1.427362 2.406335 15 H 3.276265 3.367994 2.941230 2.178990 3.398011 16 H 5.628790 5.508073 4.722807 3.432106 3.839759 17 N 7.444779 6.843808 5.679604 4.278866 3.688313 18 O 8.365491 7.606613 6.350386 5.016083 4.103470 19 O 7.851192 7.458679 6.423040 5.010139 4.698252 20 H 6.929271 5.884919 4.527453 3.456803 2.128349 21 H 5.159828 3.892241 2.549916 2.173958 1.083507 22 H 3.415732 2.037471 1.085738 2.100698 2.463937 23 H 2.112151 1.082240 2.026982 3.425965 4.338779 24 C 1.400289 2.484973 3.713140 4.738407 6.042889 25 C 2.427458 3.764457 4.930789 5.777722 7.156148 26 H 3.411479 4.636008 5.818089 6.743638 8.087648 27 H 2.152815 2.691200 3.887896 5.105458 6.268982 28 H 2.143077 2.720817 3.143815 3.151161 4.522333 29 H 3.406693 4.647139 5.335951 5.397088 6.801896 30 H 6.039241 7.498495 8.418014 8.713424 10.148780 31 H 5.133531 6.526739 7.443987 7.673037 9.095433 32 H 5.110441 6.496579 7.201850 7.292033 8.694679 33 O 2.715648 2.028717 2.795069 3.643186 4.525219 34 H 3.367555 2.316563 2.605260 3.353046 3.957300 11 12 13 14 15 11 C 0.000000 12 C 1.410930 0.000000 13 C 2.418439 1.401601 0.000000 14 C 2.788609 2.418056 1.375156 0.000000 15 H 3.853052 3.357397 2.082896 1.070740 0.000000 16 H 3.396915 2.146881 1.081110 2.129463 2.385641 17 N 2.448977 1.406901 2.440460 3.702327 4.521876 18 O 2.741330 2.295598 3.571708 4.713108 5.622699 19 O 3.582848 2.298611 2.740743 4.115109 4.708031 20 H 1.080728 2.160129 3.398970 3.869328 4.933237 21 H 2.106032 3.375085 3.842801 3.392264 4.310467 22 H 3.826925 4.714273 4.548993 3.478214 3.959707 23 H 5.666366 6.278948 5.726700 4.413441 4.411644 24 C 7.218324 7.406488 6.428781 5.074210 4.505711 25 C 8.239195 8.246186 7.124263 5.840456 5.073951 26 H 9.208075 9.261009 8.155863 6.866805 6.109115 27 H 7.535510 7.905447 7.061537 5.687926 5.265018 28 H 5.251655 4.952784 3.774660 2.684667 1.987004 29 H 7.430809 6.887451 5.533191 4.668571 3.659597 30 H 10.855345 10.318115 8.940209 8.076958 7.024436 31 H 9.760989 9.201970 7.835602 6.999554 5.982244 32 H 9.294591 8.673168 7.284741 6.514383 5.445566 33 O 5.603507 6.002379 5.424367 4.300920 4.329975 34 H 5.019096 5.577886 5.216752 4.203626 4.469367 16 17 18 19 20 16 H 0.000000 17 N 2.659563 0.000000 18 O 3.905353 1.253107 0.000000 19 O 2.434020 1.253040 2.184887 0.000000 20 H 4.291297 2.677270 2.444742 3.923871 0.000000 21 H 4.923195 4.552404 4.747514 5.648811 2.428221 22 H 5.532439 6.082314 6.566627 6.972600 4.454870 23 H 6.521829 7.679839 8.344577 8.382093 6.420437 24 C 6.889353 8.757911 9.670617 9.155478 8.157013 25 C 7.404300 9.534796 10.538785 9.779507 9.229809 26 H 8.436943 10.558078 11.547820 10.812588 10.178374 27 H 7.631312 9.292063 10.113661 9.802117 8.395296 28 H 4.016767 6.129924 7.193350 6.299072 6.297583 29 H 5.366390 7.891132 9.072156 7.750993 8.505874 30 H 8.669903 11.282031 12.486941 11.032856 11.933736 31 H 7.577407 10.154780 11.354915 9.915103 10.834884 32 H 6.961315 9.587785 10.802004 9.308409 10.373373 33 O 6.113404 7.282736 7.989983 7.871311 6.371771 34 H 6.014477 6.835607 7.423600 7.539131 5.683828 21 22 23 24 25 21 H 0.000000 22 H 2.128812 0.000000 23 H 4.192257 2.099907 0.000000 24 C 6.237204 4.296626 2.574009 0.000000 25 C 7.462273 5.609955 3.956643 1.385816 0.000000 26 H 8.324240 6.393287 4.640535 2.152440 1.083277 27 H 6.279622 4.205891 2.325712 1.084431 2.136351 28 H 5.206383 4.200074 3.748621 3.374811 3.849809 29 H 7.527634 6.376285 5.490240 3.863754 3.402241 30 H 10.787976 9.348717 8.036436 5.626608 4.358842 31 H 9.766915 8.423542 7.174045 5.041894 4.022674 32 H 9.420112 8.195269 7.198039 5.038063 4.023018 33 O 4.601242 3.193869 2.332654 3.654628 4.748142 34 H 3.913309 2.780552 2.544333 4.376557 5.559472 26 27 28 29 30 26 H 0.000000 27 H 2.470626 0.000000 28 H 4.932751 4.276526 0.000000 29 H 4.292838 4.947959 2.448307 0.000000 30 H 4.425487 6.494985 5.957194 3.625180 0.000000 31 H 4.449925 6.027369 4.665866 2.332248 1.779929 32 H 4.458721 6.028451 4.674526 2.351530 1.780268 33 O 5.609190 3.885709 3.121415 5.105745 8.094633 34 H 6.420698 4.505077 3.638470 5.837393 8.958795 31 32 33 34 31 H 0.000000 32 H 1.786515 0.000000 33 O 6.803140 7.251727 0.000000 34 H 7.663398 8.019532 0.965661 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.177558 -2.855283 0.192982 2 8 0 5.280201 -1.524435 -0.314845 3 6 0 4.202399 -0.697782 -0.190321 4 6 0 2.993058 -1.058753 0.410238 5 6 0 1.952353 -0.137499 0.462806 6 6 0 2.079506 1.148100 -0.073284 7 6 0 0.982420 2.121253 -0.034536 8 6 0 -0.357793 2.012271 -0.468698 9 6 0 -1.393320 1.043695 -0.405038 10 6 0 -2.723972 1.598364 -0.530071 11 6 0 -3.868956 0.872062 -0.382876 12 6 0 -3.790899 -0.509514 -0.107415 13 6 0 -2.526090 -1.109342 -0.037048 14 6 0 -1.378354 -0.366745 -0.186408 15 1 0 -0.460141 -0.916563 -0.219120 16 1 0 -2.457742 -2.177879 0.112470 17 7 0 -4.958721 -1.274354 0.067460 18 8 0 -6.075877 -0.714399 -0.025761 19 8 0 -4.862197 -2.499654 0.311246 20 1 0 -4.836291 1.348402 -0.455930 21 1 0 -2.810891 2.661767 -0.718770 22 1 0 -0.709239 2.998750 -0.755353 23 1 0 1.334600 3.112939 -0.287068 24 6 0 3.317528 1.506071 -0.620978 25 6 0 4.359627 0.595683 -0.696534 26 1 0 5.307852 0.872730 -1.141061 27 1 0 3.459997 2.507569 -1.011741 28 1 0 1.040273 -0.403394 0.978210 29 1 0 2.856763 -2.039405 0.843905 30 1 0 6.134744 -3.326741 -0.016057 31 1 0 4.999968 -2.853965 1.271155 32 1 0 4.380854 -3.408684 -0.310181 33 8 0 0.939509 2.562787 1.945085 34 1 0 0.066815 2.975069 1.914600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6335737 0.1357975 0.1170508 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1398.8592338850 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.04D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 8.17D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999977 -0.006047 0.000616 -0.003077 Ang= -0.78 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= 22473507. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 807. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2712 633. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 495. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1529 1072. Error on total polarization charges = 0.02512 SCF Done: E(RB3LYP) = -935.931755229 A.U. after 16 cycles NFock= 16 Conv=0.13D-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 0.000004211 -0.000045570 -0.000024107 2 8 0.000120956 0.000136495 0.000022627 3 6 -0.000138406 -0.000013824 0.000166528 4 6 0.000505635 -0.000012698 0.000227214 5 6 -0.003462276 0.001422900 0.001739304 6 6 0.002031014 0.005104750 -0.013269259 7 6 0.002736069 0.003055055 0.007624658 8 6 -0.001692484 0.001332157 -0.003894346 9 6 0.016167010 0.001093390 0.005955723 10 6 -0.002590903 -0.001205567 0.001473976 11 6 0.000948222 -0.000165046 -0.001257904 12 6 0.001613897 -0.000168850 0.000233482 13 6 -0.002312403 -0.000771938 0.000690174 14 6 -0.002649710 -0.002973406 0.000364217 15 1 -0.006213729 0.004658958 0.000351889 16 1 0.000000726 0.000117087 0.000118805 17 7 -0.000862282 0.000398061 0.001299041 18 8 0.000337045 -0.000184750 -0.000152629 19 8 -0.000020021 0.000052447 -0.000595848 20 1 0.000005110 -0.000145887 -0.000070250 21 1 -0.000155263 -0.000066579 0.000251535 22 1 0.005652780 -0.000594733 -0.004020006 23 1 -0.003638010 0.002788304 0.000852997 24 6 -0.000069112 -0.002178206 0.000047769 25 6 -0.000057047 0.000121332 0.000135001 26 1 0.000014732 0.000129171 0.000019766 27 1 0.000015745 -0.000020288 -0.000006183 28 1 -0.001527667 -0.000515053 -0.000435394 29 1 -0.000013855 -0.000027961 -0.000011550 30 1 -0.000002048 -0.000001245 0.000012169 31 1 -0.000005929 0.000021520 0.000014554 32 1 0.000021402 0.000040932 0.000005045 33 8 -0.004804423 -0.012185639 0.002412521 34 1 0.000041016 0.000804683 -0.000281516 ------------------------------------------------------------------- Cartesian Forces: Max 0.016167010 RMS 0.003090247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018347742 RMS 0.002818686 Search for a saddle point. Step number 4 out of a maximum of 178 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 --- -0.04752 -0.02197 -0.00081 0.00058 0.00393 Eigenvalues --- 0.00632 0.00914 0.01272 0.01336 0.01463 Eigenvalues --- 0.01673 0.01689 0.01724 0.01767 0.01838 Eigenvalues --- 0.01988 0.02016 0.02122 0.02267 0.02321 Eigenvalues --- 0.02362 0.02405 0.02523 0.02710 0.02749 Eigenvalues --- 0.02885 0.03055 0.03346 0.03542 0.05827 Eigenvalues --- 0.06358 0.08520 0.08557 0.09677 0.10881 Eigenvalues --- 0.10904 0.11205 0.11253 0.11405 0.11698 Eigenvalues --- 0.11788 0.12427 0.12551 0.12749 0.13893 Eigenvalues --- 0.16558 0.17321 0.17491 0.17630 0.18272 Eigenvalues --- 0.18491 0.19097 0.19626 0.19908 0.21472 Eigenvalues --- 0.21923 0.22053 0.24061 0.25060 0.26126 Eigenvalues --- 0.27526 0.31193 0.31931 0.32087 0.32882 Eigenvalues --- 0.33057 0.33799 0.34159 0.34681 0.35135 Eigenvalues --- 0.35156 0.35345 0.35478 0.35568 0.35855 Eigenvalues --- 0.36058 0.36477 0.36725 0.37121 0.38187 Eigenvalues --- 0.39150 0.40208 0.40729 0.42581 0.43685 Eigenvalues --- 0.44099 0.44769 0.45899 0.46101 0.48466 Eigenvalues --- 0.48503 0.51851 0.51880 0.52110 0.64394 Eigenvalues --- 2.75105 Eigenvectors required to have negative eigenvalues: D41 D34 D40 D32 R16 1 0.36088 -0.34455 0.32741 -0.31369 -0.28495 D36 D24 D22 A17 A20 1 -0.21719 -0.20180 -0.20000 -0.18058 -0.16479 RFO step: Lambda0=3.282760830D-04 Lambda=-2.72163011D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.13302406 RMS(Int)= 0.00526831 Iteration 2 RMS(Cart)= 0.01185095 RMS(Int)= 0.00074852 Iteration 3 RMS(Cart)= 0.00014809 RMS(Int)= 0.00074783 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00074783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69879 -0.00001 0.00000 -0.00035 -0.00035 2.69844 R2 2.05466 0.00000 0.00000 0.00010 0.00010 2.05476 R3 2.06491 0.00001 0.00000 0.00009 0.00009 2.06500 R4 2.06505 -0.00003 0.00000 0.00005 0.00005 2.06510 R5 2.57760 -0.00015 0.00000 0.00150 0.00150 2.57911 R6 2.64121 -0.00050 0.00000 0.00213 0.00213 2.64334 R7 2.64158 -0.00095 0.00000 -0.00461 -0.00466 2.63692 R8 2.62838 -0.00027 0.00000 -0.00261 -0.00257 2.62581 R9 2.04259 0.00001 0.00000 0.00001 0.00001 2.04259 R10 2.64314 0.00022 0.00000 0.00798 0.00803 2.65117 R11 2.04251 -0.00093 0.00000 0.00113 0.00113 2.04363 R12 2.77225 0.00645 0.00000 0.02243 0.02243 2.79469 R13 2.64616 0.00083 0.00000 -0.00505 -0.00505 2.64111 R14 2.67017 0.00538 0.00000 0.02832 0.02832 2.69849 R15 2.04514 0.00291 0.00000 0.00577 0.00612 2.05126 R16 3.83372 -0.00951 0.00000 -0.23505 -0.23451 3.59921 R17 2.68215 -0.00570 0.00000 -0.02247 -0.02247 2.65968 R18 2.05175 0.00017 0.00000 0.00092 0.00092 2.05267 R19 2.73451 -0.00276 0.00000 -0.01369 -0.01354 2.72097 R20 2.69732 -0.00005 0.00000 0.00571 0.00583 2.70316 R21 2.57736 0.00154 0.00000 0.00382 0.00375 2.58111 R22 2.04753 0.00016 0.00000 0.00070 0.00070 2.04823 R23 2.66627 0.00142 0.00000 0.00324 0.00305 2.66932 R24 2.04228 0.00002 0.00000 -0.00001 -0.00001 2.04227 R25 2.64864 0.00264 0.00000 0.01231 0.01223 2.66087 R26 2.65866 -0.00081 0.00000 -0.01003 -0.01003 2.64863 R27 2.59867 -0.00166 0.00000 -0.00748 -0.00741 2.59126 R28 2.04300 -0.00012 0.00000 -0.00002 -0.00002 2.04298 R29 2.02341 0.00641 0.00000 0.00841 0.00841 2.03182 R30 2.36803 0.00034 0.00000 0.00590 0.00590 2.37393 R31 2.36790 0.00055 0.00000 0.00596 0.00596 2.37386 R32 4.40808 -0.00335 0.00000 -0.07349 -0.07410 4.33397 R33 2.61881 -0.00034 0.00000 0.00392 0.00388 2.62269 R34 2.04928 -0.00000 0.00000 0.00032 0.00032 2.04960 R35 2.04710 -0.00000 0.00000 -0.00003 -0.00003 2.04707 R36 1.82484 -0.00014 0.00000 -0.00009 -0.00009 1.82474 A1 1.84672 -0.00001 0.00000 -0.00001 -0.00001 1.84671 A2 1.94058 -0.00004 0.00000 0.00044 0.00044 1.94102 A3 1.93970 0.00002 0.00000 0.00040 0.00040 1.94010 A4 1.91060 0.00000 0.00000 -0.00022 -0.00022 1.91038 A5 1.91104 0.00003 0.00000 -0.00031 -0.00031 1.91073 A6 1.91393 -0.00000 0.00000 -0.00031 -0.00031 1.91362 A7 2.06634 -0.00006 0.00000 0.00014 0.00014 2.06647 A8 2.17294 0.00020 0.00000 -0.00104 -0.00105 2.17189 A9 2.02511 0.00030 0.00000 0.00244 0.00243 2.02755 A10 2.08507 -0.00050 0.00000 -0.00133 -0.00134 2.08373 A11 2.08586 0.00057 0.00000 0.00426 0.00435 2.09021 A12 2.11276 -0.00029 0.00000 -0.00178 -0.00184 2.11092 A13 2.08451 -0.00027 0.00000 -0.00240 -0.00246 2.08205 A14 2.12503 0.00088 0.00000 -0.00298 -0.00316 2.12187 A15 2.07886 -0.00178 0.00000 -0.01019 -0.01060 2.06825 A16 2.07784 0.00090 0.00000 0.01558 0.01517 2.09302 A17 2.13130 0.00959 0.00000 0.00882 0.00870 2.14000 A18 2.05472 -0.00237 0.00000 -0.00234 -0.00227 2.05245 A19 2.09662 -0.00722 0.00000 -0.00706 -0.00716 2.08946 A20 2.27843 -0.00111 0.00000 0.00037 0.00020 2.27863 A21 1.93727 -0.00129 0.00000 -0.02265 -0.02295 1.91432 A22 1.75785 -0.00455 0.00000 -0.01119 -0.01125 1.74660 A23 1.88350 0.00281 0.00000 -0.00627 -0.00695 1.87655 A24 1.87188 0.00280 0.00000 -0.00409 -0.00426 1.86762 A25 2.39038 -0.00735 0.00000 -0.05163 -0.05305 2.33733 A26 1.89449 0.00995 0.00000 0.00064 -0.00071 1.89378 A27 1.97764 -0.00254 0.00000 0.03327 0.03161 2.00925 A28 1.98827 0.01295 0.00000 0.08337 0.08221 2.07048 A29 2.30979 -0.01835 0.00000 -0.10312 -0.10400 2.20579 A30 1.98411 0.00548 0.00000 0.02291 0.02247 2.00658 A31 2.16341 -0.00332 0.00000 -0.01744 -0.01712 2.14629 A32 2.05445 0.00145 0.00000 0.00787 0.00768 2.06213 A33 2.06473 0.00188 0.00000 0.00962 0.00952 2.07425 A34 2.08987 -0.00038 0.00000 0.00393 0.00384 2.09371 A35 2.10530 0.00030 0.00000 0.00001 0.00004 2.10534 A36 2.08783 0.00009 0.00000 -0.00380 -0.00376 2.08407 A37 2.07006 0.00149 0.00000 0.00548 0.00534 2.07540 A38 2.10676 -0.00054 0.00000 -0.00331 -0.00324 2.10352 A39 2.10617 -0.00094 0.00000 -0.00220 -0.00213 2.10404 A40 2.11368 -0.00098 0.00000 -0.00667 -0.00660 2.10708 A41 2.07942 0.00058 0.00000 -0.00120 -0.00121 2.07821 A42 2.08977 0.00041 0.00000 0.00782 0.00778 2.09754 A43 2.14301 -0.00228 0.00000 -0.00864 -0.00845 2.13455 A44 2.10798 -0.00130 0.00000 -0.01857 -0.01883 2.08915 A45 2.02835 0.00367 0.00000 0.02883 0.02878 2.05714 A46 2.08041 0.00021 0.00000 0.00386 0.00386 2.08427 A47 2.08500 0.00012 0.00000 0.00154 0.00154 2.08654 A48 2.11777 -0.00033 0.00000 -0.00539 -0.00539 2.11238 A49 2.11557 0.00167 0.00000 0.00447 0.00448 2.12005 A50 2.08654 -0.00085 0.00000 -0.00141 -0.00142 2.08512 A51 2.08089 -0.00081 0.00000 -0.00298 -0.00299 2.07789 A52 2.09850 -0.00022 0.00000 -0.00155 -0.00159 2.09690 A53 2.07568 0.00013 0.00000 0.00205 0.00206 2.07774 A54 2.10899 0.00009 0.00000 -0.00051 -0.00049 2.10851 A55 1.65212 0.00082 0.00000 -0.00945 -0.00961 1.64251 A56 1.59296 0.00146 0.00000 0.00143 0.00167 1.59464 D1 3.13649 -0.00002 0.00000 -0.00172 -0.00172 3.13477 D2 -1.07380 -0.00004 0.00000 -0.00175 -0.00175 -1.07554 D3 1.06353 -0.00005 0.00000 -0.00155 -0.00155 1.06198 D4 0.00575 -0.00008 0.00000 0.00144 0.00146 0.00721 D5 3.13489 -0.00008 0.00000 0.00772 0.00769 -3.14060 D6 -3.12431 -0.00018 0.00000 -0.00168 -0.00169 -3.12601 D7 0.02845 -0.00009 0.00000 -0.01020 -0.01014 0.01831 D8 0.03013 -0.00019 0.00000 -0.00818 -0.00814 0.02199 D9 -3.10029 -0.00010 0.00000 -0.01671 -0.01659 -3.11688 D10 3.13677 0.00004 0.00000 0.00272 0.00273 3.13950 D11 -0.01094 0.00001 0.00000 0.00007 0.00009 -0.01084 D12 -0.01661 0.00005 0.00000 0.00866 0.00863 -0.00798 D13 3.11887 0.00002 0.00000 0.00601 0.00599 3.12487 D14 0.00204 0.00007 0.00000 -0.00034 -0.00036 0.00168 D15 -3.08108 -0.00005 0.00000 -0.04940 -0.04905 -3.13013 D16 3.13265 -0.00002 0.00000 0.00805 0.00795 3.14060 D17 0.04953 -0.00013 0.00000 -0.04101 -0.04074 0.00879 D18 3.13033 0.00033 0.00000 0.02732 0.02732 -3.12554 D19 -0.04659 0.00028 0.00000 0.00827 0.00823 -0.03836 D20 -0.06971 0.00036 0.00000 0.07551 0.07584 0.00613 D21 3.03657 0.00031 0.00000 0.05647 0.05675 3.09332 D22 -0.92973 0.00029 0.00000 -0.09168 -0.09158 -1.02131 D23 2.91633 -0.00146 0.00000 -0.03915 -0.03903 2.87730 D24 1.23435 -0.00156 0.00000 -0.11066 -0.11085 1.12350 D25 2.24801 0.00023 0.00000 -0.07229 -0.07221 2.17580 D26 -0.18911 -0.00152 0.00000 -0.01976 -0.01966 -0.20877 D27 -1.87110 -0.00161 0.00000 -0.09127 -0.09148 -1.96258 D28 0.06031 -0.00040 0.00000 -0.00765 -0.00760 0.05271 D29 -3.10260 -0.00017 0.00000 -0.00314 -0.00316 -3.10576 D30 -3.11587 -0.00009 0.00000 -0.02597 -0.02578 3.14154 D31 0.00441 0.00013 0.00000 -0.02146 -0.02134 -0.01693 D32 0.74579 -0.00425 0.00000 0.09620 0.09575 0.84154 D33 -2.63816 -0.00346 0.00000 0.00090 0.00131 -2.63685 D34 -3.08438 -0.00371 0.00000 0.03985 0.03917 -3.04521 D35 -0.18514 -0.00292 0.00000 -0.05545 -0.05527 -0.24041 D36 -1.37405 0.00061 0.00000 0.11850 0.11834 -1.25571 D37 1.52518 0.00140 0.00000 0.02320 0.02390 1.54908 D38 -2.86887 0.00053 0.00000 0.01561 0.01556 -2.85331 D39 -0.44773 -0.00216 0.00000 0.00577 0.00559 -0.44213 D40 2.73426 0.00396 0.00000 -0.09632 -0.09744 2.63682 D41 -0.35482 0.00162 0.00000 -0.17948 -0.17924 -0.53406 D42 -0.15698 0.00202 0.00000 0.00588 0.00564 -0.15134 D43 3.03713 -0.00032 0.00000 -0.07729 -0.07617 2.96096 D44 -3.03928 -0.00087 0.00000 -0.05094 -0.05582 -3.09510 D45 0.06466 -0.00064 0.00000 -0.04909 -0.05320 0.01146 D46 0.05993 0.00021 0.00000 0.01174 0.01257 0.07250 D47 -3.11931 0.00044 0.00000 0.01359 0.01519 -3.10412 D48 3.03076 0.00233 0.00000 0.07464 0.07090 3.10166 D49 -0.20858 0.00355 0.00000 0.09662 0.09349 -0.11509 D50 -0.05841 -0.00019 0.00000 -0.00978 -0.00988 -0.06829 D51 2.98543 0.00103 0.00000 0.01220 0.01271 2.99815 D52 -0.01393 -0.00007 0.00000 -0.00945 -0.01037 -0.02430 D53 3.10654 0.00008 0.00000 -0.00144 -0.00150 3.10504 D54 -3.11767 -0.00029 0.00000 -0.01127 -0.01295 -3.13062 D55 0.00280 -0.00014 0.00000 -0.00326 -0.00408 -0.00129 D56 -0.03727 0.00004 0.00000 0.00481 0.00519 -0.03208 D57 3.12542 -0.00004 0.00000 0.00647 0.00687 3.13229 D58 3.12523 -0.00011 0.00000 -0.00316 -0.00362 3.12162 D59 0.00474 -0.00018 0.00000 -0.00151 -0.00194 0.00280 D60 0.03851 0.00002 0.00000 -0.00300 -0.00258 0.03593 D61 -3.07598 -0.00031 0.00000 -0.00084 -0.00122 -3.07720 D62 -3.12417 0.00009 0.00000 -0.00467 -0.00427 -3.12845 D63 0.04453 -0.00023 0.00000 -0.00251 -0.00291 0.04161 D64 0.00147 0.00012 0.00000 -0.00083 -0.00084 0.00062 D65 3.14158 0.00022 0.00000 0.00063 0.00062 -3.14099 D66 -3.11859 0.00002 0.00000 0.00076 0.00077 -3.11782 D67 0.02152 0.00012 0.00000 0.00222 0.00223 0.02376 D68 0.01209 -0.00006 0.00000 0.00533 0.00469 0.01678 D69 -3.03590 -0.00099 0.00000 -0.01333 -0.01507 -3.05097 D70 3.12642 0.00027 0.00000 0.00302 0.00317 3.12959 D71 0.07842 -0.00066 0.00000 -0.01565 -0.01658 0.06184 D72 1.70406 -0.00130 0.00000 -0.02531 -0.02543 1.67863 D73 -0.02968 0.00020 0.00000 -0.00069 -0.00071 -0.03039 D74 3.11815 0.00024 0.00000 0.00200 0.00196 3.12011 D75 3.13317 -0.00002 0.00000 -0.00521 -0.00515 3.12801 D76 -0.00220 0.00001 0.00000 -0.00252 -0.00248 -0.00467 Item Value Threshold Converged? Maximum Force 0.018348 0.000450 NO RMS Force 0.002819 0.000300 NO Maximum Displacement 0.590646 0.001800 NO RMS Displacement 0.132600 0.001200 NO Predicted change in Energy=-8.283282D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936032 0.184180 0.604633 2 8 0 -0.641603 0.103992 1.999600 3 6 0 0.666150 0.127061 2.389395 4 6 0 1.751126 0.232910 1.512897 5 6 0 3.046633 0.228499 2.015294 6 6 0 3.300820 0.117805 3.390566 7 6 0 4.669007 0.130583 3.951815 8 6 0 5.783688 -0.725822 3.700458 9 6 0 6.399413 -1.208902 2.530667 10 6 0 7.805687 -1.515933 2.567585 11 6 0 8.503236 -1.938873 1.472078 12 6 0 7.838202 -2.120336 0.239160 13 6 0 6.449537 -1.896278 0.175299 14 6 0 5.757503 -1.467789 1.278824 15 1 0 4.687574 -1.393062 1.203292 16 1 0 5.927856 -2.092245 -0.751105 17 7 0 8.544568 -2.543212 -0.895162 18 8 0 9.778600 -2.761499 -0.807789 19 8 0 7.934952 -2.698082 -1.982549 20 1 0 9.565687 -2.126621 1.534615 21 1 0 8.335999 -1.372795 3.501967 22 1 0 6.400156 -0.760590 4.594125 23 1 0 4.623264 0.301531 5.022772 24 6 0 2.200055 0.058614 4.249719 25 6 0 0.900591 0.044831 3.762497 26 1 0 0.055733 -0.021180 4.437267 27 1 0 2.361510 0.006613 5.320972 28 1 0 3.869941 0.322274 1.320392 29 1 0 1.597715 0.320984 0.446576 30 1 0 -2.019812 0.141829 0.527721 31 1 0 -0.577319 1.124180 0.178222 32 1 0 -0.498984 -0.656581 0.060268 33 8 0 5.205760 1.896290 3.480918 34 1 0 6.145114 1.723111 3.622436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427954 0.000000 3 C 2.399088 1.364804 0.000000 4 C 2.836924 2.445128 1.398794 0.000000 5 C 4.225346 3.690371 2.411833 1.389518 0.000000 6 C 5.071168 4.180631 2.818495 2.437302 1.402938 7 C 6.528626 5.658129 4.296979 3.804316 2.528200 8 C 7.454319 6.698199 5.351214 4.686806 3.352905 9 C 7.710969 7.182035 5.888553 4.972047 3.684137 10 C 9.119277 8.619946 7.328313 6.389720 5.098692 11 C 9.713886 9.385076 8.156560 7.092904 5.896363 12 C 9.079182 8.941693 7.817457 6.649261 5.624128 13 C 7.685003 7.590351 6.514882 5.328947 4.413617 14 C 6.927261 6.628618 5.449660 4.358695 3.281554 15 H 5.871203 5.592442 4.459760 3.370811 2.445709 16 H 7.357519 7.453028 6.517177 5.289340 4.619552 17 N 9.978468 9.988648 8.943609 7.723759 6.810318 18 O 11.201576 11.165711 10.079807 8.876509 7.888553 19 O 9.679633 9.862374 8.940403 7.684306 6.960122 20 H 10.793089 10.458519 9.220168 8.163040 6.948072 21 H 9.838154 9.221461 7.893920 7.063656 5.722913 22 H 8.404064 7.554167 6.207060 5.665200 4.344512 23 H 7.102077 6.074324 4.756455 4.535759 3.396472 24 C 4.810141 3.624929 2.412127 2.778869 2.395456 25 C 3.655778 2.343004 1.395398 2.412360 2.773436 26 H 3.964197 2.538536 2.142047 3.389817 3.856654 27 H 5.757532 4.478804 3.388643 3.863317 3.383214 28 H 4.860942 4.567604 3.383068 2.129418 1.081443 29 H 2.542356 2.733774 2.163323 1.080894 2.137474 30 H 1.087330 2.016760 3.268094 3.898569 5.281027 31 H 1.092750 2.088621 2.725756 2.827963 4.160542 32 H 1.092805 2.088018 2.719644 2.822112 4.144502 33 O 6.994708 6.292717 4.992960 4.309807 3.097000 34 H 7.849718 7.163426 5.838392 5.096861 3.797019 6 7 8 9 10 6 C 0.000000 7 C 1.478884 0.000000 8 C 2.640525 1.427979 0.000000 9 C 3.478628 2.609250 1.407442 0.000000 10 C 4.862121 3.803402 2.448705 1.439874 0.000000 11 C 5.914021 5.013287 3.719288 2.465672 1.365865 12 C 5.960576 5.375336 4.259845 2.855141 2.405810 13 C 4.930405 4.641177 3.773601 2.454131 2.776118 14 C 3.606779 3.299166 2.532886 1.430448 2.420388 15 H 2.998328 3.142644 2.807581 2.173990 3.405733 16 H 5.379505 5.351926 4.658787 3.431135 3.856434 17 N 7.276357 6.757392 5.660838 4.256569 3.686714 18 O 8.238823 7.558168 6.358270 4.997475 4.103288 19 O 7.633791 7.340600 6.388608 4.994463 4.702967 20 H 6.908731 5.908917 4.577841 3.443780 2.130156 21 H 5.252364 3.988651 2.640504 2.172706 1.083877 22 H 3.438898 2.050275 1.086224 2.111597 2.579326 23 H 2.108722 1.085479 2.037291 3.412726 4.411228 24 C 1.397617 2.487901 3.709374 4.711300 6.060684 25 C 2.429970 3.774142 4.943924 5.772892 7.179425 26 H 3.412549 4.641227 5.817979 6.729642 8.111214 27 H 2.149683 2.685983 3.856661 5.056475 6.287953 28 H 2.156693 2.756744 3.228876 3.194916 4.519357 29 H 3.407187 4.664309 5.404250 5.453465 6.812625 30 H 6.041985 7.514309 8.468393 8.758973 10.171019 31 H 5.135358 6.538438 7.502737 7.723474 9.107911 32 H 5.111660 6.517046 7.261387 7.348184 8.717378 33 O 2.607675 1.904618 2.694006 3.459769 4.386008 34 H 3.274260 2.196254 2.476689 3.139000 3.789673 11 12 13 14 15 11 C 0.000000 12 C 1.412546 0.000000 13 C 2.429224 1.408073 0.000000 14 C 2.792546 2.415787 1.371233 0.000000 15 H 3.863862 3.374157 2.101074 1.075192 0.000000 16 H 3.405678 2.151938 1.081100 2.130628 2.418020 17 N 2.443514 1.401594 2.439993 3.694656 4.539026 18 O 2.738807 2.296157 3.577391 4.711354 5.642306 19 O 3.582428 2.297638 2.739645 4.109922 4.732666 20 H 1.080724 2.159270 3.407519 3.873210 4.944075 21 H 2.113968 3.384159 3.859986 3.405882 4.312230 22 H 3.944422 4.783576 4.562702 3.450269 3.851066 23 H 5.716731 6.251736 5.627045 4.293500 4.179020 24 C 7.171843 7.254041 6.203273 4.879709 4.192354 25 C 8.184210 8.076651 6.886704 5.660940 4.791482 26 H 9.155883 9.088310 7.909557 6.676723 5.813313 27 H 7.504645 7.768068 6.841850 5.481387 4.932034 28 H 5.157830 4.783565 3.589920 2.601719 1.903841 29 H 7.337903 6.704233 5.341350 4.603931 3.613558 30 H 10.768271 10.118354 8.718254 7.977572 6.913849 31 H 9.670203 9.019511 7.648521 6.932503 5.925063 32 H 9.202034 8.466596 7.059180 6.425462 5.361836 33 O 5.442174 5.794138 5.182439 4.058407 4.034344 34 H 4.857458 5.393068 5.007534 3.978015 4.205617 16 17 18 19 20 16 H 0.000000 17 N 2.659193 0.000000 18 O 3.908880 1.256232 0.000000 19 O 2.431446 1.256195 2.187034 0.000000 20 H 4.296453 2.668342 2.436239 3.918712 0.000000 21 H 4.940180 4.555011 4.752220 5.656601 2.439438 22 H 5.528820 6.156989 6.678188 7.025817 4.609471 23 H 6.385121 7.647950 8.363916 8.309000 6.518490 24 C 6.597797 8.572757 9.537598 8.906716 8.148594 25 C 7.086119 9.317840 10.372176 9.487431 9.206658 26 H 8.104958 10.337107 11.382184 10.510087 10.163538 27 H 7.348071 9.130835 10.011863 9.577059 8.413523 28 H 3.788933 5.913698 6.996504 6.046179 6.203588 29 H 5.099826 7.632997 8.831875 7.428053 8.406139 30 H 8.354154 10.992732 12.223560 10.651942 11.848353 31 H 7.316169 9.889931 11.104764 9.577963 10.737229 32 H 6.635038 9.287522 10.526772 8.914713 10.277758 33 O 5.860021 7.071556 7.810178 7.642396 6.243467 34 H 5.807925 6.660899 7.276046 7.359777 5.556955 21 22 23 24 25 21 H 0.000000 22 H 2.305448 0.000000 23 H 4.347484 2.114045 0.000000 24 C 6.344910 4.293083 2.555105 0.000000 25 C 7.573825 5.620100 3.938588 1.387869 0.000000 26 H 8.441828 6.389291 4.616199 2.153986 1.083263 27 H 6.395785 4.174635 2.300311 1.084599 2.136490 28 H 5.251495 4.276904 3.778298 3.382158 3.854593 29 H 7.590044 6.437034 5.485972 3.859475 3.399643 30 H 10.880397 9.393927 8.022558 5.627385 4.359122 31 H 9.835111 8.469812 7.154892 5.042452 4.024456 32 H 9.508689 8.256198 7.195960 5.034661 4.019613 33 O 4.526119 3.118465 2.293440 3.605880 4.694855 34 H 3.794617 2.679178 2.509553 4.327532 5.508290 26 27 28 29 30 26 H 0.000000 27 H 2.469476 0.000000 28 H 4.937718 4.287149 0.000000 29 H 4.291900 4.943880 2.434454 0.000000 30 H 4.429335 6.495346 5.945593 3.622869 0.000000 31 H 4.455567 6.027732 4.661087 2.334076 1.779873 32 H 4.457529 6.024721 4.651191 2.345424 1.780137 33 O 5.577999 3.878974 2.988279 4.970594 8.000524 34 H 6.386475 4.488547 3.526778 5.721091 8.873766 31 32 33 34 31 H 0.000000 32 H 1.786381 0.000000 33 O 6.704324 7.124752 0.000000 34 H 7.577100 7.905442 0.965612 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.075833 -2.869002 0.226977 2 8 0 5.191082 -1.547584 -0.301821 3 6 0 4.124734 -0.704479 -0.180302 4 6 0 2.916403 -1.041378 0.438617 5 6 0 1.885701 -0.110998 0.491599 6 6 0 2.022519 1.169388 -0.065291 7 6 0 0.948200 2.183913 -0.004657 8 6 0 -0.395440 2.143293 -0.486431 9 6 0 -1.441231 1.206907 -0.384477 10 6 0 -2.799571 1.683481 -0.416549 11 6 0 -3.879808 0.860257 -0.271722 12 6 0 -3.690459 -0.530133 -0.109711 13 6 0 -2.381016 -1.046951 -0.140171 14 6 0 -1.301770 -0.213023 -0.281847 15 1 0 -0.330122 -0.661694 -0.384960 16 1 0 -2.236795 -2.116518 -0.076889 17 7 0 -4.789997 -1.384327 0.051015 18 8 0 -5.950493 -0.903323 0.049389 19 8 0 -4.600486 -2.617847 0.194329 20 1 0 -4.882591 1.263221 -0.268309 21 1 0 -2.965254 2.748668 -0.529321 22 1 0 -0.704920 3.155481 -0.730523 23 1 0 1.353579 3.160728 -0.249125 24 6 0 3.254216 1.497982 -0.638250 25 6 0 4.287438 0.574470 -0.714112 26 1 0 5.231049 0.834522 -1.178255 27 1 0 3.404290 2.491084 -1.047619 28 1 0 0.964165 -0.389239 0.984420 29 1 0 2.771360 -2.017068 0.880571 30 1 0 6.024291 -3.356641 0.015030 31 1 0 4.909819 -2.849640 1.306869 32 1 0 4.266534 -3.419274 -0.259292 33 8 0 0.856988 2.460428 1.877574 34 1 0 -0.006641 2.890915 1.842492 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6168596 0.1423485 0.1209281 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1409.1513435072 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.04D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 8.67D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999965 -0.006867 0.000121 -0.004677 Ang= -0.95 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= 21821427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2346 914. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2401 1617. Error on total polarization charges = 0.02478 SCF Done: E(RB3LYP) = -935.936783381 A.U. after 16 cycles NFock= 16 Conv=0.30D-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 0.000012033 -0.000014865 0.000023054 2 8 0.000063982 0.000146220 0.000091340 3 6 0.000214041 -0.000075023 -0.000830828 4 6 -0.001006619 -0.000123539 0.000201710 5 6 -0.003154378 -0.000863056 0.004005673 6 6 0.002209613 0.002957737 -0.014449536 7 6 0.000599640 0.015684826 0.003761608 8 6 0.006363675 0.003715109 -0.000099842 9 6 -0.000858089 -0.003711282 0.003078929 10 6 -0.000521546 -0.001050621 0.001928554 11 6 -0.000406525 0.000130490 0.000749480 12 6 0.002089582 -0.000509392 -0.001802997 13 6 -0.002372195 -0.000182804 0.001135118 14 6 0.001935586 -0.002015857 -0.003974067 15 1 -0.001005873 0.001044190 -0.000166121 16 1 0.000033170 -0.000239844 0.000028450 17 7 -0.001638068 0.001221747 0.002744910 18 8 0.001270525 -0.000454203 -0.000204245 19 8 -0.000357795 -0.000171052 -0.001358506 20 1 0.000015476 -0.000044087 -0.000116140 21 1 -0.000149729 0.000185960 0.000410232 22 1 0.006709690 -0.001207685 -0.003513968 23 1 -0.002956546 0.002133472 -0.000491915 24 6 -0.000811887 -0.002075373 0.000259288 25 6 0.000423953 0.000343836 0.000759872 26 1 0.000007369 0.000138475 0.000042761 27 1 -0.000017157 -0.000000896 -0.000005178 28 1 -0.001928902 0.002761746 0.001562515 29 1 -0.000047382 0.000017426 -0.000074244 30 1 0.000000858 0.000008513 0.000009331 31 1 0.000014797 0.000022235 0.000019375 32 1 0.000008650 0.000027997 0.000008046 33 8 -0.005713314 -0.020954863 0.007133284 34 1 0.000973366 0.003154463 -0.000865943 ------------------------------------------------------------------- Cartesian Forces: Max 0.020954863 RMS 0.003540344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014504831 RMS 0.002538136 Search for a saddle point. Step number 5 out of a maximum of 178 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 --- -0.04990 -0.01874 0.00049 0.00392 0.00631 Eigenvalues --- 0.00654 0.00969 0.01272 0.01385 0.01491 Eigenvalues --- 0.01681 0.01701 0.01729 0.01768 0.01942 Eigenvalues --- 0.01988 0.02080 0.02173 0.02273 0.02324 Eigenvalues --- 0.02356 0.02485 0.02530 0.02750 0.02758 Eigenvalues --- 0.02919 0.03060 0.03489 0.03739 0.05803 Eigenvalues --- 0.06976 0.08520 0.08557 0.09688 0.10882 Eigenvalues --- 0.10905 0.11204 0.11254 0.11411 0.11703 Eigenvalues --- 0.11793 0.12432 0.12557 0.12749 0.13759 Eigenvalues --- 0.16835 0.17321 0.17577 0.17683 0.18272 Eigenvalues --- 0.18490 0.19098 0.19622 0.19916 0.21577 Eigenvalues --- 0.21929 0.22063 0.24219 0.25271 0.26126 Eigenvalues --- 0.27556 0.31223 0.31933 0.32086 0.32882 Eigenvalues --- 0.33060 0.33805 0.34159 0.34648 0.34972 Eigenvalues --- 0.35144 0.35361 0.35466 0.35576 0.35857 Eigenvalues --- 0.36061 0.36479 0.36733 0.37127 0.38188 Eigenvalues --- 0.39149 0.40209 0.40736 0.42576 0.43682 Eigenvalues --- 0.44100 0.44777 0.45907 0.46102 0.48466 Eigenvalues --- 0.48503 0.51853 0.51881 0.52110 0.64396 Eigenvalues --- 2.76257 Eigenvectors required to have negative eigenvalues: R16 D34 D24 D22 R32 1 0.52829 0.28654 0.26119 0.25689 0.23116 D40 D41 D32 A17 A20 1 -0.22825 -0.21051 0.17773 0.16233 0.16103 RFO step: Lambda0=4.384294265D-03 Lambda=-2.40997766D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.622 Iteration 1 RMS(Cart)= 0.23417533 RMS(Int)= 0.00767018 Iteration 2 RMS(Cart)= 0.03477365 RMS(Int)= 0.00084550 Iteration 3 RMS(Cart)= 0.00038447 RMS(Int)= 0.00083636 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00083636 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69844 -0.00006 0.00000 -0.00010 -0.00010 2.69834 R2 2.05476 -0.00000 0.00000 -0.00003 -0.00003 2.05472 R3 2.06500 0.00002 0.00000 0.00011 0.00011 2.06510 R4 2.06510 -0.00002 0.00000 0.00004 0.00004 2.06515 R5 2.57911 -0.00014 0.00000 -0.00064 -0.00064 2.57847 R6 2.64334 -0.00125 0.00000 -0.00810 -0.00819 2.63515 R7 2.63692 -0.00062 0.00000 0.00162 0.00141 2.63833 R8 2.62581 0.00095 0.00000 0.00737 0.00746 2.63327 R9 2.04259 0.00008 0.00000 0.00006 0.00006 2.04265 R10 2.65117 -0.00309 0.00000 -0.01500 -0.01482 2.63634 R11 2.04363 -0.00223 0.00000 -0.00893 -0.00893 2.03470 R12 2.79469 0.00686 0.00000 0.02829 0.02829 2.82297 R13 2.64111 0.00158 0.00000 0.01937 0.01950 2.66061 R14 2.69849 0.01085 0.00000 0.02524 0.02524 2.72373 R15 2.05126 0.00319 0.00000 0.00578 0.00591 2.05717 R16 3.59921 -0.01450 0.00000 -0.19674 -0.19654 3.40267 R17 2.65968 -0.00091 0.00000 -0.02286 -0.02286 2.63682 R18 2.05267 0.00096 0.00000 0.00266 0.00266 2.05533 R19 2.72097 -0.00089 0.00000 0.00573 0.00572 2.72669 R20 2.70316 0.00271 0.00000 -0.00627 -0.00625 2.69691 R21 2.58111 -0.00018 0.00000 -0.00539 -0.00540 2.57571 R22 2.04823 0.00030 0.00000 0.00061 0.00061 2.04884 R23 2.66932 0.00069 0.00000 0.00867 0.00866 2.67798 R24 2.04227 0.00002 0.00000 0.00017 0.00017 2.04244 R25 2.66087 0.00143 0.00000 0.00264 0.00264 2.66351 R26 2.64863 -0.00150 0.00000 -0.01052 -0.01052 2.63811 R27 2.59126 -0.00138 0.00000 -0.00024 -0.00023 2.59103 R28 2.04298 0.00000 0.00000 0.00032 0.00032 2.04330 R29 2.03182 0.00109 0.00000 0.00054 0.00054 2.03236 R30 2.37393 0.00131 0.00000 0.00576 0.00576 2.37970 R31 2.37386 0.00137 0.00000 0.00601 0.00601 2.37987 R32 4.33397 -0.00557 0.00000 -0.08120 -0.08143 4.25254 R33 2.62269 -0.00073 0.00000 -0.00790 -0.00799 2.61470 R34 2.04960 -0.00001 0.00000 -0.00049 -0.00049 2.04910 R35 2.04707 0.00001 0.00000 0.00037 0.00037 2.04744 R36 1.82474 0.00025 0.00000 0.00102 0.00102 1.82576 A1 1.84671 -0.00000 0.00000 0.00036 0.00036 1.84707 A2 1.94102 -0.00005 0.00000 -0.00040 -0.00040 1.94062 A3 1.94010 0.00001 0.00000 -0.00025 -0.00025 1.93984 A4 1.91038 0.00001 0.00000 0.00019 0.00019 1.91057 A5 1.91073 0.00002 0.00000 0.00020 0.00020 1.91093 A6 1.91362 0.00001 0.00000 -0.00006 -0.00006 1.91356 A7 2.06647 -0.00009 0.00000 -0.00205 -0.00205 2.06442 A8 2.17189 0.00054 0.00000 0.00604 0.00611 2.17800 A9 2.02755 0.00037 0.00000 0.00269 0.00275 2.03030 A10 2.08373 -0.00091 0.00000 -0.00873 -0.00887 2.07487 A11 2.09021 0.00030 0.00000 0.00556 0.00568 2.09590 A12 2.11092 -0.00019 0.00000 0.00073 0.00066 2.11158 A13 2.08205 -0.00011 0.00000 -0.00632 -0.00640 2.07565 A14 2.12187 0.00180 0.00000 0.01232 0.01247 2.13435 A15 2.06825 -0.00110 0.00000 -0.02059 -0.02095 2.04730 A16 2.09302 -0.00072 0.00000 0.00791 0.00737 2.10038 A17 2.14000 0.01104 0.00000 0.12205 0.12059 2.26059 A18 2.05245 -0.00283 0.00000 -0.02342 -0.02388 2.02857 A19 2.08946 -0.00822 0.00000 -0.09467 -0.09580 1.99366 A20 2.27863 0.00278 0.00000 0.05462 0.05493 2.33356 A21 1.91432 -0.00259 0.00000 -0.05829 -0.05817 1.85615 A22 1.74660 -0.00414 0.00000 0.00085 0.00093 1.74753 A23 1.87655 -0.00066 0.00000 -0.01125 -0.01067 1.86588 A24 1.86762 0.00188 0.00000 -0.03118 -0.03135 1.83627 A25 2.33733 0.00827 0.00000 -0.00576 -0.00659 2.33074 A26 1.89378 0.00313 0.00000 -0.00430 -0.00520 1.88858 A27 2.00925 -0.01050 0.00000 -0.01067 -0.01153 1.99772 A28 2.07048 -0.00476 0.00000 0.00579 0.00577 2.07625 A29 2.20579 0.00442 0.00000 -0.01190 -0.01192 2.19387 A30 2.00658 0.00032 0.00000 0.00604 0.00608 2.01266 A31 2.14629 -0.00028 0.00000 -0.00662 -0.00663 2.13966 A32 2.06213 -0.00024 0.00000 0.00055 0.00055 2.06268 A33 2.07425 0.00051 0.00000 0.00594 0.00594 2.08019 A34 2.09371 0.00035 0.00000 0.00235 0.00234 2.09604 A35 2.10534 -0.00005 0.00000 0.00160 0.00161 2.10695 A36 2.08407 -0.00030 0.00000 -0.00394 -0.00393 2.08014 A37 2.07540 0.00000 0.00000 -0.00017 -0.00017 2.07523 A38 2.10352 -0.00000 0.00000 0.00033 0.00032 2.10384 A39 2.10404 0.00000 0.00000 -0.00028 -0.00029 2.10375 A40 2.10708 -0.00029 0.00000 -0.00283 -0.00280 2.10428 A41 2.07821 0.00006 0.00000 -0.00128 -0.00131 2.07690 A42 2.09754 0.00023 0.00000 0.00393 0.00391 2.10145 A43 2.13455 -0.00012 0.00000 0.00053 0.00043 2.13498 A44 2.08915 -0.00011 0.00000 -0.01304 -0.01321 2.07594 A45 2.05714 0.00024 0.00000 0.01039 0.01018 2.06732 A46 2.08427 0.00027 0.00000 0.00157 0.00157 2.08584 A47 2.08654 0.00027 0.00000 0.00271 0.00271 2.08925 A48 2.11238 -0.00054 0.00000 -0.00428 -0.00428 2.10810 A49 2.12005 0.00192 0.00000 0.01604 0.01631 2.13636 A50 2.08512 -0.00094 0.00000 -0.00777 -0.00793 2.07719 A51 2.07789 -0.00098 0.00000 -0.00827 -0.00838 2.06951 A52 2.09690 -0.00028 0.00000 -0.00108 -0.00121 2.09569 A53 2.07774 0.00017 0.00000 0.00159 0.00162 2.07937 A54 2.10851 0.00010 0.00000 -0.00041 -0.00038 2.10813 A55 1.64251 0.00316 0.00000 0.05384 0.05375 1.69626 A56 1.59464 0.00323 0.00000 0.05368 0.05351 1.64814 D1 3.13477 0.00001 0.00000 -0.00019 -0.00019 3.13458 D2 -1.07554 -0.00001 0.00000 0.00003 0.00003 -1.07552 D3 1.06198 -0.00003 0.00000 -0.00051 -0.00051 1.06147 D4 0.00721 0.00008 0.00000 -0.00112 -0.00111 0.00610 D5 -3.14060 -0.00026 0.00000 -0.00223 -0.00224 3.14034 D6 -3.12601 -0.00027 0.00000 0.00051 0.00097 -3.12504 D7 0.01831 0.00020 0.00000 0.01031 0.00984 0.02815 D8 0.02199 0.00008 0.00000 0.00161 0.00209 0.02408 D9 -3.11688 0.00056 0.00000 0.01141 0.01096 -3.10592 D10 3.13950 0.00016 0.00000 -0.00864 -0.00817 3.13133 D11 -0.01084 0.00012 0.00000 0.00332 0.00283 -0.00802 D12 -0.00798 -0.00016 0.00000 -0.00963 -0.00918 -0.01716 D13 3.12487 -0.00020 0.00000 0.00233 0.00181 3.12668 D14 0.00168 0.00011 0.00000 -0.00230 -0.00303 -0.00135 D15 -3.13013 0.00158 0.00000 0.04081 0.03874 -3.09139 D16 3.14060 -0.00036 0.00000 -0.01192 -0.01172 3.12888 D17 0.00879 0.00111 0.00000 0.03119 0.03005 0.03884 D18 -3.12554 0.00053 0.00000 -0.06988 -0.07420 3.08344 D19 -0.03836 -0.00011 0.00000 0.01146 0.01126 -0.02709 D20 0.00613 -0.00097 0.00000 -0.11375 -0.11736 -0.11123 D21 3.09332 -0.00161 0.00000 -0.03241 -0.03190 3.06142 D22 -1.02131 -0.00325 0.00000 0.11568 0.11582 -0.90549 D23 2.87730 -0.00174 0.00000 0.15431 0.15475 3.03206 D24 1.12350 -0.00295 0.00000 0.11096 0.11148 1.23498 D25 2.17580 -0.00277 0.00000 0.03035 0.02975 2.20555 D26 -0.20877 -0.00126 0.00000 0.06897 0.06868 -0.14009 D27 -1.96258 -0.00248 0.00000 0.02562 0.02541 -1.93717 D28 0.05271 0.00005 0.00000 -0.01945 -0.01843 0.03428 D29 -3.10576 0.00006 0.00000 -0.02011 -0.01815 -3.12391 D30 3.14154 0.00005 0.00000 0.06642 0.06061 -3.08104 D31 -0.01693 0.00006 0.00000 0.06576 0.06089 0.04396 D32 0.84154 -0.00302 0.00000 0.15179 0.15165 0.99319 D33 -2.63685 -0.00188 0.00000 0.07067 0.07055 -2.56630 D34 -3.04521 -0.00516 0.00000 0.09811 0.09788 -2.94733 D35 -0.24041 -0.00401 0.00000 0.01699 0.01677 -0.22364 D36 -1.25571 -0.00110 0.00000 0.14038 0.14073 -1.11498 D37 1.54908 0.00005 0.00000 0.05926 0.05963 1.60871 D38 -2.85331 -0.00145 0.00000 -0.03270 -0.03247 -2.88578 D39 -0.44213 0.00034 0.00000 0.01497 0.01528 -0.42686 D40 2.63682 0.00336 0.00000 -0.09676 -0.09666 2.54017 D41 -0.53406 0.00232 0.00000 -0.09927 -0.09913 -0.63319 D42 -0.15134 -0.00005 0.00000 -0.01261 -0.01274 -0.16408 D43 2.96096 -0.00109 0.00000 -0.01511 -0.01521 2.94575 D44 -3.09510 -0.00061 0.00000 0.00724 0.00728 -3.08782 D45 0.01146 -0.00059 0.00000 0.00294 0.00297 0.01443 D46 0.07250 0.00023 0.00000 0.00976 0.00981 0.08231 D47 -3.10412 0.00025 0.00000 0.00547 0.00549 -3.09863 D48 3.10166 0.00099 0.00000 -0.00365 -0.00372 3.09794 D49 -0.11509 0.00115 0.00000 -0.03708 -0.03693 -0.15201 D50 -0.06829 -0.00010 0.00000 -0.00607 -0.00610 -0.07439 D51 2.99815 0.00006 0.00000 -0.03949 -0.03931 2.95884 D52 -0.02430 -0.00015 0.00000 -0.00469 -0.00469 -0.02899 D53 3.10504 -0.00010 0.00000 -0.00326 -0.00326 3.10178 D54 -3.13062 -0.00016 0.00000 -0.00026 -0.00023 -3.13085 D55 -0.00129 -0.00011 0.00000 0.00117 0.00120 -0.00009 D56 -0.03208 -0.00010 0.00000 -0.00426 -0.00426 -0.03634 D57 3.13229 -0.00004 0.00000 0.00176 0.00177 3.13406 D58 3.12162 -0.00015 0.00000 -0.00571 -0.00571 3.11591 D59 0.00280 -0.00009 0.00000 0.00031 0.00033 0.00313 D60 0.03593 0.00023 0.00000 0.00806 0.00809 0.04402 D61 -3.07720 0.00012 0.00000 0.01519 0.01523 -3.06196 D62 -3.12845 0.00017 0.00000 0.00205 0.00206 -3.12638 D63 0.04161 0.00006 0.00000 0.00918 0.00921 0.05082 D64 0.00062 0.00012 0.00000 -0.00199 -0.00200 -0.00137 D65 -3.14099 0.00007 0.00000 -0.00203 -0.00204 3.14016 D66 -3.11782 0.00018 0.00000 0.00412 0.00413 -3.11368 D67 0.02376 0.00013 0.00000 0.00408 0.00409 0.02785 D68 0.01678 -0.00016 0.00000 -0.00282 -0.00285 0.01393 D69 -3.05097 -0.00030 0.00000 0.03098 0.03116 -3.01981 D70 3.12959 -0.00005 0.00000 -0.01011 -0.01018 3.11941 D71 0.06184 -0.00019 0.00000 0.02369 0.02383 0.08567 D72 1.67863 0.00041 0.00000 0.01220 0.01272 1.69135 D73 -0.03039 0.00005 0.00000 0.01861 0.01758 -0.01281 D74 3.12011 0.00009 0.00000 0.00643 0.00639 3.12650 D75 3.12801 0.00004 0.00000 0.01926 0.01730 -3.13787 D76 -0.00467 0.00008 0.00000 0.00708 0.00611 0.00143 Item Value Threshold Converged? Maximum Force 0.014505 0.000450 NO RMS Force 0.002538 0.000300 NO Maximum Displacement 0.874797 0.001800 NO RMS Displacement 0.257188 0.001200 NO Predicted change in Energy=-6.459659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242977 0.248219 0.829145 2 8 0 -0.817959 0.268570 2.192172 3 6 0 0.521208 0.241342 2.452288 4 6 0 1.519938 0.201617 1.479927 5 6 0 2.860638 0.156338 1.857052 6 6 0 3.258925 0.150340 3.194070 7 6 0 4.629699 0.038231 3.777171 8 6 0 5.717714 -0.888888 3.592448 9 6 0 6.446321 -1.306153 2.477994 10 6 0 7.847107 -1.614773 2.634590 11 6 0 8.642504 -1.969299 1.586049 12 6 0 8.094103 -2.080981 0.284115 13 6 0 6.712990 -1.863484 0.105728 14 6 0 5.922077 -1.498723 1.164671 15 1 0 4.857771 -1.452397 1.017154 16 1 0 6.279587 -2.020923 -0.872289 17 7 0 8.902032 -2.434700 -0.798026 18 8 0 10.127938 -2.653963 -0.611301 19 8 0 8.397875 -2.530905 -1.948068 20 1 0 9.696555 -2.158642 1.731944 21 1 0 8.284112 -1.523921 3.622647 22 1 0 6.246455 -0.985121 4.538025 23 1 0 4.519551 0.187420 4.849866 24 6 0 2.228643 0.226954 4.150591 25 6 0 0.891112 0.264240 3.798345 26 1 0 0.118896 0.309224 4.556986 27 1 0 2.488366 0.242347 5.203253 28 1 0 3.595787 0.174797 1.070584 29 1 0 1.273009 0.216006 0.427682 30 1 0 -2.329746 0.268382 0.857016 31 1 0 -0.876226 1.123884 0.287917 32 1 0 -0.908020 -0.661852 0.325311 33 8 0 5.298606 1.647729 3.325188 34 1 0 6.227736 1.444572 3.495174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427900 0.000000 3 C 2.397288 1.364467 0.000000 4 C 2.838907 2.444900 1.394462 0.000000 5 C 4.231394 3.695535 2.415464 1.393467 0.000000 6 C 5.086214 4.199852 2.837889 2.442332 1.395093 7 C 6.574441 5.678226 4.321604 3.869707 2.613500 8 C 7.574964 6.783473 5.438847 4.824237 3.502425 9 C 8.016239 7.438495 6.123917 5.247738 3.921935 10 C 9.453042 8.878405 7.559576 6.683232 5.348483 11 C 10.159381 9.740420 8.461249 7.446816 6.166177 12 C 9.638636 9.412009 8.212362 7.061152 5.904988 13 C 8.263173 8.100252 6.948007 5.755072 4.689075 14 C 7.382573 7.043235 5.818519 4.729626 3.548383 15 H 6.336132 6.046181 4.871769 3.753804 2.698517 16 H 8.039457 8.062745 7.023502 5.755594 4.886612 17 N 10.619179 10.522698 9.378910 8.162999 7.089525 18 O 11.823505 11.671046 10.490835 9.307268 8.173384 19 O 10.410690 10.483808 9.438769 8.156215 7.236104 20 H 11.237499 10.800841 9.511351 8.514188 7.218347 21 H 10.085116 9.386532 8.046650 7.302245 5.945979 22 H 8.447989 7.548557 6.215542 5.753283 4.467024 23 H 7.026850 5.963131 4.662406 4.511581 3.421972 24 C 4.804644 3.622005 2.408272 2.763213 2.380069 25 C 3.656602 2.345364 1.396145 2.402999 2.767543 26 H 3.969285 2.543953 2.143879 3.382719 3.850996 27 H 5.749415 4.472033 3.381940 3.847423 3.367944 28 H 4.845340 4.554987 3.371434 2.115994 1.076715 29 H 2.548018 2.736482 2.159832 1.080926 2.137107 30 H 1.087313 2.016964 3.267043 3.900327 5.287033 31 H 1.092806 2.088336 2.723271 2.830736 4.166831 32 H 1.092828 2.087813 2.717073 2.823774 4.149512 33 O 7.140110 6.371669 5.056027 4.446859 3.212999 34 H 8.021878 7.261034 5.924511 5.269679 3.959841 6 7 8 9 10 6 C 0.000000 7 C 1.493853 0.000000 8 C 2.698952 1.441336 0.000000 9 C 3.576819 2.606788 1.395344 0.000000 10 C 4.947733 3.793366 2.445141 1.442903 0.000000 11 C 6.005125 4.993375 3.707737 2.461411 1.363005 12 C 6.068409 5.356734 4.244217 2.851079 2.408961 13 C 5.052119 4.629915 3.754680 2.451403 2.782665 14 C 3.732325 3.295091 2.511526 1.427142 2.424845 15 H 3.140707 3.145104 2.772937 2.163084 3.402734 16 H 5.511267 5.346001 4.640159 3.429736 3.862677 17 N 7.379968 6.730576 5.639652 4.246933 3.683477 18 O 8.338363 7.532411 6.343269 4.991456 4.100965 19 O 7.748514 7.319697 6.369991 4.989850 4.705677 20 H 6.993732 5.889162 4.572190 3.441997 2.128619 21 H 5.314070 3.977302 2.643970 2.176036 1.084198 22 H 3.467106 2.059138 1.087633 2.094454 2.565466 23 H 2.081397 1.088607 2.043315 3.401321 4.384972 24 C 1.407935 2.437238 3.705434 4.789238 6.103880 25 C 2.446356 3.745472 4.966708 5.921977 7.298691 26 H 3.426743 4.585727 5.806253 6.853318 8.192840 27 H 2.153844 2.580830 3.781941 5.048792 6.225997 28 H 2.150178 2.900558 3.463206 3.507073 4.870564 29 H 3.406035 4.745318 5.567040 5.769221 7.172236 30 H 6.058795 7.550772 8.578081 9.062345 10.501161 31 H 5.147134 6.608233 7.645340 8.020051 9.439473 32 H 5.123754 6.562909 7.390946 7.689961 9.104564 33 O 2.533706 1.800614 2.584861 3.280307 4.197107 34 H 3.252621 2.147334 2.390527 2.940906 3.566870 11 12 13 14 15 11 C 0.000000 12 C 1.417127 0.000000 13 C 2.434250 1.409468 0.000000 14 C 2.792799 2.414975 1.371114 0.000000 15 H 3.861998 3.377323 2.107493 1.075478 0.000000 16 H 3.410200 2.152520 1.081269 2.133005 2.432032 17 N 2.442902 1.396029 2.436179 3.688952 4.540468 18 O 2.739275 2.294899 3.577829 4.709344 5.645377 19 O 3.586813 2.297248 2.739045 4.109029 4.742157 20 H 1.080814 2.161039 3.410770 3.873497 4.942017 21 H 2.115310 3.390018 3.866840 3.409032 4.305058 22 H 3.927317 4.765550 4.542514 3.427613 3.813571 23 H 5.683545 6.226488 5.614644 4.288452 4.182472 24 C 7.248311 7.394581 6.390635 5.053230 4.421647 25 C 8.364629 8.350626 7.215046 5.945997 5.139674 26 H 9.309673 9.358122 8.247208 6.960846 6.171763 27 H 7.473216 7.811534 6.947426 5.579592 5.099967 28 H 5.507468 5.093321 3.847400 2.867254 2.059907 29 H 7.773470 7.198895 5.832781 5.009719 3.997695 30 H 11.221808 10.700671 9.320963 8.444518 7.392369 31 H 10.092529 9.525648 8.158048 7.339188 6.328327 32 H 9.721696 9.113388 7.718285 6.932178 5.860713 33 O 5.223902 5.564729 4.969308 3.867391 3.890005 34 H 4.596779 5.120913 4.760992 3.766651 4.050903 16 17 18 19 20 16 H 0.000000 17 N 2.655926 0.000000 18 O 3.908792 1.259280 0.000000 19 O 2.429923 1.259375 2.189796 0.000000 20 H 4.298449 2.666125 2.433563 3.920157 0.000000 21 H 4.946674 4.555623 4.754262 5.662140 2.443895 22 H 5.508673 6.134070 6.660818 7.006244 4.599395 23 H 6.381032 7.614483 8.327773 8.285083 6.482809 24 C 6.833185 8.723952 9.663030 9.102683 8.204305 25 C 7.488154 9.622149 10.643300 9.858275 9.363556 26 H 8.535850 10.646538 11.647858 10.905208 10.286047 27 H 7.510524 9.182432 10.027996 9.682697 8.353007 28 H 3.974761 6.201405 7.314343 6.284356 6.565188 29 H 5.635566 8.168881 9.366215 7.997089 8.848513 30 H 9.074802 11.670418 12.879827 11.436186 12.299913 31 H 7.901997 10.462176 11.669291 10.215971 11.164402 32 H 7.412356 10.032049 11.253360 9.760189 10.801666 33 O 5.660402 6.830213 7.571192 7.407677 6.030659 34 H 5.575579 6.374337 6.990901 7.081158 5.303285 21 22 23 24 25 21 H 0.000000 22 H 2.297884 0.000000 23 H 4.313546 2.110520 0.000000 24 C 6.325582 4.214504 2.395580 0.000000 25 C 7.608209 5.548669 3.778514 1.383639 0.000000 26 H 8.420461 6.262800 4.412072 2.150107 1.083456 27 H 6.261685 4.009045 2.062429 1.084339 2.127314 28 H 5.601702 4.516038 3.890562 3.370199 3.842388 29 H 7.898780 6.562987 5.486033 3.843619 3.392571 30 H 11.113733 9.416598 7.928574 5.623902 4.361807 31 H 10.101638 8.558265 7.127605 5.036363 4.023130 32 H 9.803616 8.308909 7.116978 5.026072 4.019513 33 O 4.365902 3.049802 2.250350 3.482034 4.643697 34 H 3.613431 2.644107 2.516649 4.231419 5.473998 26 27 28 29 30 26 H 0.000000 27 H 2.456933 0.000000 28 H 4.925631 4.279006 0.000000 29 H 4.288568 4.927866 2.410461 0.000000 30 H 4.437037 6.488810 5.930119 3.628624 0.000000 31 H 4.458575 6.021471 4.638128 2.337303 1.780023 32 H 4.461459 6.012265 4.641087 2.353296 1.780266 33 O 5.489838 3.660557 3.186276 5.162442 8.135492 34 H 6.303522 4.283197 3.797120 5.955519 9.031822 31 32 33 34 31 H 0.000000 32 H 1.786410 0.000000 33 O 6.901302 7.270188 0.000000 34 H 7.801001 8.087278 0.966153 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.553611 -2.639324 0.042832 2 8 0 5.534743 -1.253335 -0.300060 3 6 0 4.366030 -0.565665 -0.148429 4 6 0 3.175766 -1.114749 0.327284 5 6 0 2.031835 -0.324970 0.424339 6 6 0 2.022941 1.021772 0.060343 7 6 0 0.887351 1.992005 0.034256 8 6 0 -0.429905 1.967823 -0.550296 9 6 0 -1.519130 1.104028 -0.430169 10 6 0 -2.853540 1.649353 -0.492961 11 6 0 -3.968328 0.883695 -0.323266 12 6 0 -3.846060 -0.511777 -0.108887 13 6 0 -2.561901 -1.092660 -0.119414 14 6 0 -1.445484 -0.313507 -0.282162 15 1 0 -0.493624 -0.800259 -0.399160 16 1 0 -2.471593 -2.166482 -0.030579 17 7 0 -4.981152 -1.303396 0.074968 18 8 0 -6.120951 -0.768549 0.050811 19 8 0 -4.854303 -2.542216 0.262742 20 1 0 -4.952513 1.330080 -0.340011 21 1 0 -2.963699 2.717034 -0.645952 22 1 0 -0.689812 2.982133 -0.844524 23 1 0 1.319581 2.963440 -0.199321 24 6 0 3.248604 1.554821 -0.382250 25 6 0 4.393992 0.786697 -0.494197 26 1 0 5.320252 1.220954 -0.851044 27 1 0 3.296906 2.601670 -0.660753 28 1 0 1.150497 -0.781444 0.841699 29 1 0 3.124424 -2.149470 0.635695 30 1 0 6.565630 -2.981280 -0.159984 31 1 0 5.324264 -2.787606 1.100960 32 1 0 4.847673 -3.206430 -0.568983 33 8 0 0.616266 2.209662 1.800990 34 1 0 -0.250645 2.631680 1.739197 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6982175 0.1304333 0.1139990 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1400.2113416034 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.42D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.52D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999872 -0.014016 0.001454 -0.007623 Ang= -1.84 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= 22064832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2249. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2628 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2249. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1470 1082. Error on total polarization charges = 0.02473 SCF Done: E(RB3LYP) = -935.937121275 A.U. after 17 cycles NFock= 17 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 -0.000061281 -0.000037349 -0.000251994 2 8 0.000942433 0.000140534 0.000175331 3 6 -0.000336425 -0.000080959 0.000175817 4 6 0.000316510 0.000822143 -0.000272027 5 6 0.003435695 0.002254067 0.000225934 6 6 -0.007988325 -0.008843547 0.006094263 7 6 0.005571014 0.033411525 -0.007236003 8 6 0.006778476 -0.001220387 0.004909630 9 6 -0.000804259 -0.004419843 0.003758279 10 6 -0.000701574 -0.001891184 0.000988689 11 6 -0.000232518 -0.000287211 -0.000015047 12 6 0.003891311 -0.000731886 -0.002258828 13 6 -0.004491658 0.000544260 0.002119957 14 6 0.001917393 -0.002001517 -0.007932587 15 1 -0.003118108 0.003698064 -0.001453446 16 1 -0.000007768 -0.000136050 0.000211057 17 7 -0.002798198 0.001431847 0.004125482 18 8 0.002382919 -0.000583454 -0.000233394 19 8 -0.000564172 -0.000199801 -0.002217707 20 1 0.000018834 0.000043909 -0.000080670 21 1 -0.000132972 0.000116445 0.000150270 22 1 0.004897928 -0.000768039 -0.002512122 23 1 0.000164281 0.001001437 -0.002831461 24 6 -0.001344703 -0.001476680 -0.002018925 25 6 -0.001061074 0.000264093 0.000623153 26 1 -0.000019115 0.000220125 -0.000036177 27 1 -0.000496792 -0.000028842 -0.000110526 28 1 0.003258686 -0.001449053 -0.002138828 29 1 0.000217167 -0.000219433 0.000001302 30 1 0.000017358 0.000010128 0.000008484 31 1 -0.000016251 -0.000003554 0.000045868 32 1 0.000007841 0.000036892 0.000043284 33 8 -0.010390132 -0.021992513 0.008745424 34 1 0.000747479 0.002375832 -0.000802482 ------------------------------------------------------------------- Cartesian Forces: Max 0.033411525 RMS 0.004882290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016211213 RMS 0.003281107 Search for a saddle point. Step number 6 out of a maximum of 178 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 --- -0.04630 0.00031 0.00244 0.00394 0.00630 Eigenvalues --- 0.00877 0.01133 0.01271 0.01436 0.01554 Eigenvalues --- 0.01678 0.01723 0.01733 0.01770 0.01962 Eigenvalues --- 0.01991 0.02102 0.02175 0.02305 0.02325 Eigenvalues --- 0.02360 0.02528 0.02589 0.02755 0.02773 Eigenvalues --- 0.03030 0.03122 0.03511 0.03806 0.06552 Eigenvalues --- 0.07304 0.08520 0.08557 0.09779 0.10882 Eigenvalues --- 0.10906 0.11205 0.11254 0.11405 0.11706 Eigenvalues --- 0.11791 0.12427 0.12556 0.12750 0.13586 Eigenvalues --- 0.16879 0.17344 0.17573 0.17659 0.18272 Eigenvalues --- 0.18508 0.19099 0.19645 0.19915 0.21855 Eigenvalues --- 0.21979 0.22661 0.24376 0.25334 0.26152 Eigenvalues --- 0.27558 0.31231 0.31933 0.32088 0.32882 Eigenvalues --- 0.33059 0.33803 0.34159 0.34523 0.34864 Eigenvalues --- 0.35181 0.35376 0.35462 0.35577 0.35857 Eigenvalues --- 0.36079 0.36479 0.36765 0.37125 0.38193 Eigenvalues --- 0.39147 0.40210 0.40744 0.42573 0.43678 Eigenvalues --- 0.44113 0.44803 0.46087 0.46204 0.48489 Eigenvalues --- 0.48508 0.51854 0.51881 0.52113 0.64402 Eigenvalues --- 2.77714 Eigenvectors required to have negative eigenvalues: R16 R32 D34 D35 D24 1 0.78736 0.33898 0.16021 0.13564 0.13362 D22 D27 D37 D25 A55 1 0.13308 0.12093 -0.12067 0.12039 -0.11979 RFO step: Lambda0=1.182849425D-02 Lambda=-8.25541994D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.612 Iteration 1 RMS(Cart)= 0.11968459 RMS(Int)= 0.00420580 Iteration 2 RMS(Cart)= 0.00757354 RMS(Int)= 0.00025092 Iteration 3 RMS(Cart)= 0.00006075 RMS(Int)= 0.00024776 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00024776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69834 0.00017 0.00000 0.00016 0.00016 2.69850 R2 2.05472 -0.00002 0.00000 -0.00001 -0.00001 2.05472 R3 2.06510 -0.00003 0.00000 -0.00004 -0.00004 2.06506 R4 2.06515 -0.00005 0.00000 -0.00008 -0.00008 2.06507 R5 2.57847 -0.00088 0.00000 -0.00027 -0.00027 2.57820 R6 2.63515 0.00079 0.00000 0.00333 0.00333 2.63848 R7 2.63833 0.00079 0.00000 -0.00074 -0.00075 2.63759 R8 2.63327 -0.00076 0.00000 -0.00350 -0.00350 2.62977 R9 2.04265 -0.00005 0.00000 -0.00007 -0.00007 2.04258 R10 2.63634 -0.00108 0.00000 0.00706 0.00707 2.64341 R11 2.03470 0.00376 0.00000 0.00401 0.00401 2.03871 R12 2.82297 0.00125 0.00000 -0.00972 -0.00972 2.81326 R13 2.66061 -0.00001 0.00000 -0.00533 -0.00532 2.65529 R14 2.72373 0.00949 0.00000 -0.03038 -0.03038 2.69335 R15 2.05717 0.00272 0.00000 -0.00327 -0.00284 2.05433 R16 3.40267 -0.01547 0.00000 0.26326 0.26402 3.66669 R17 2.63682 0.00116 0.00000 0.02156 0.02156 2.65838 R18 2.05533 0.00027 0.00000 -0.00102 -0.00102 2.05431 R19 2.72669 -0.00054 0.00000 -0.00694 -0.00694 2.71975 R20 2.69691 0.00696 0.00000 -0.00437 -0.00437 2.69254 R21 2.57571 0.00069 0.00000 0.00504 0.00504 2.58075 R22 2.04884 0.00009 0.00000 -0.00037 -0.00037 2.04847 R23 2.67798 0.00079 0.00000 -0.00762 -0.00762 2.67036 R24 2.04244 -0.00000 0.00000 -0.00022 -0.00022 2.04222 R25 2.66351 0.00290 0.00000 -0.00513 -0.00513 2.65838 R26 2.63811 -0.00203 0.00000 0.01485 0.01485 2.65297 R27 2.59103 -0.00304 0.00000 0.00253 0.00253 2.59356 R28 2.04330 -0.00017 0.00000 -0.00029 -0.00029 2.04301 R29 2.03236 0.00344 0.00000 0.00040 0.00040 2.03276 R30 2.37970 0.00239 0.00000 -0.00779 -0.00779 2.37190 R31 2.37987 0.00226 0.00000 -0.00787 -0.00787 2.37201 R32 4.25254 -0.00873 0.00000 0.09810 0.09726 4.34980 R33 2.61470 0.00065 0.00000 0.00257 0.00257 2.61727 R34 2.04910 -0.00023 0.00000 0.00009 0.00009 2.04919 R35 2.04744 -0.00000 0.00000 -0.00012 -0.00012 2.04732 R36 1.82576 0.00008 0.00000 -0.00051 -0.00051 1.82525 A1 1.84707 0.00000 0.00000 -0.00016 -0.00016 1.84691 A2 1.94062 -0.00004 0.00000 -0.00003 -0.00003 1.94059 A3 1.93984 -0.00002 0.00000 0.00012 0.00012 1.93997 A4 1.91057 0.00000 0.00000 -0.00004 -0.00004 1.91053 A5 1.91093 0.00003 0.00000 -0.00002 -0.00002 1.91091 A6 1.91356 0.00003 0.00000 0.00012 0.00012 1.91368 A7 2.06442 -0.00004 0.00000 0.00084 0.00084 2.06527 A8 2.17800 -0.00066 0.00000 -0.00201 -0.00200 2.17599 A9 2.03030 -0.00022 0.00000 -0.00027 -0.00027 2.03003 A10 2.07487 0.00087 0.00000 0.00228 0.00228 2.07715 A11 2.09590 -0.00033 0.00000 -0.00116 -0.00115 2.09474 A12 2.11158 0.00039 0.00000 -0.00018 -0.00019 2.11139 A13 2.07565 -0.00006 0.00000 0.00138 0.00137 2.07702 A14 2.13435 -0.00080 0.00000 -0.00319 -0.00319 2.13116 A15 2.04730 0.00135 0.00000 0.00463 0.00461 2.05191 A16 2.10038 -0.00054 0.00000 -0.00102 -0.00104 2.09934 A17 2.26059 -0.01621 0.00000 -0.03032 -0.03037 2.23022 A18 2.02857 0.00226 0.00000 0.00524 0.00522 2.03379 A19 1.99366 0.01396 0.00000 0.02547 0.02543 2.01909 A20 2.33356 -0.01567 0.00000 -0.01595 -0.01620 2.31736 A21 1.85615 0.00555 0.00000 0.02655 0.02498 1.88113 A22 1.74753 0.00014 0.00000 -0.03347 -0.03357 1.71396 A23 1.86588 0.00406 0.00000 0.03966 0.03924 1.90512 A24 1.83627 0.00834 0.00000 0.02990 0.02957 1.86584 A25 2.33074 -0.00624 0.00000 0.00620 0.00562 2.33637 A26 1.88858 0.00907 0.00000 0.02117 0.02062 1.90920 A27 1.99772 -0.00217 0.00000 -0.00595 -0.00663 1.99109 A28 2.07625 0.00131 0.00000 -0.01134 -0.01134 2.06491 A29 2.19387 -0.00150 0.00000 0.01230 0.01230 2.20617 A30 2.01266 0.00019 0.00000 -0.00079 -0.00079 2.01187 A31 2.13966 -0.00049 0.00000 0.00207 0.00207 2.14172 A32 2.06268 0.00003 0.00000 0.00121 0.00121 2.06389 A33 2.08019 0.00047 0.00000 -0.00325 -0.00325 2.07695 A34 2.09604 0.00064 0.00000 -0.00337 -0.00338 2.09267 A35 2.10695 -0.00025 0.00000 -0.00001 -0.00001 2.10695 A36 2.08014 -0.00039 0.00000 0.00338 0.00338 2.08352 A37 2.07523 0.00013 0.00000 0.00306 0.00306 2.07829 A38 2.10384 -0.00005 0.00000 -0.00143 -0.00143 2.10241 A39 2.10375 -0.00007 0.00000 -0.00163 -0.00163 2.10213 A40 2.10428 0.00014 0.00000 -0.00129 -0.00129 2.10300 A41 2.07690 0.00000 0.00000 0.00252 0.00252 2.07942 A42 2.10145 -0.00013 0.00000 -0.00113 -0.00113 2.10031 A43 2.13498 -0.00058 0.00000 -0.00010 -0.00010 2.13488 A44 2.07594 0.00055 0.00000 0.00406 0.00406 2.08000 A45 2.06732 0.00016 0.00000 -0.00367 -0.00367 2.06365 A46 2.08584 0.00068 0.00000 -0.00267 -0.00267 2.08317 A47 2.08925 0.00010 0.00000 -0.00323 -0.00323 2.08602 A48 2.10810 -0.00078 0.00000 0.00590 0.00590 2.11400 A49 2.13636 -0.00134 0.00000 -0.00344 -0.00343 2.13293 A50 2.07719 0.00114 0.00000 0.00186 0.00185 2.07905 A51 2.06951 0.00021 0.00000 0.00161 0.00160 2.07112 A52 2.09569 -0.00065 0.00000 0.00020 0.00019 2.09588 A53 2.07937 0.00028 0.00000 -0.00025 -0.00025 2.07912 A54 2.10813 0.00037 0.00000 0.00006 0.00006 2.10818 A55 1.69626 0.00244 0.00000 -0.02084 -0.02094 1.67532 A56 1.64814 0.00217 0.00000 -0.02355 -0.02411 1.62404 D1 3.13458 0.00000 0.00000 -0.00011 -0.00011 3.13446 D2 -1.07552 -0.00002 0.00000 -0.00027 -0.00027 -1.07579 D3 1.06147 -0.00003 0.00000 -0.00006 -0.00006 1.06142 D4 0.00610 -0.00007 0.00000 -0.00310 -0.00309 0.00300 D5 3.14034 -0.00002 0.00000 -0.00213 -0.00214 3.13820 D6 -3.12504 -0.00015 0.00000 0.00205 0.00207 -3.12297 D7 0.02815 -0.00023 0.00000 -0.00132 -0.00134 0.02681 D8 0.02408 -0.00020 0.00000 0.00107 0.00110 0.02518 D9 -3.10592 -0.00028 0.00000 -0.00229 -0.00231 -3.10823 D10 3.13133 0.00006 0.00000 0.00037 0.00040 3.13172 D11 -0.00802 -0.00005 0.00000 -0.00285 -0.00287 -0.01089 D12 -0.01716 0.00010 0.00000 0.00126 0.00128 -0.01588 D13 3.12668 -0.00001 0.00000 -0.00196 -0.00199 3.12469 D14 -0.00135 -0.00006 0.00000 -0.00152 -0.00155 -0.00290 D15 -3.09139 -0.00026 0.00000 -0.01082 -0.01091 -3.10231 D16 3.12888 0.00003 0.00000 0.00177 0.00178 3.13067 D17 0.03884 -0.00018 0.00000 -0.00753 -0.00758 0.03126 D18 3.08344 0.00129 0.00000 0.01614 0.01593 3.09937 D19 -0.02709 0.00037 0.00000 -0.00050 -0.00051 -0.02761 D20 -0.11123 0.00155 0.00000 0.02587 0.02570 -0.08553 D21 3.06142 0.00063 0.00000 0.00923 0.00926 3.07068 D22 -0.90549 -0.00260 0.00000 0.02333 0.02329 -0.88220 D23 3.03206 0.00164 0.00000 -0.07487 -0.07471 2.95735 D24 1.23498 -0.00191 0.00000 0.01652 0.01648 1.25146 D25 2.20555 -0.00185 0.00000 0.03943 0.03933 2.24488 D26 -0.14009 0.00239 0.00000 -0.05877 -0.05866 -0.19875 D27 -1.93717 -0.00116 0.00000 0.03262 0.03252 -1.90464 D28 0.03428 -0.00048 0.00000 0.00291 0.00296 0.03724 D29 -3.12391 -0.00003 0.00000 0.00531 0.00540 -3.11851 D30 -3.08104 -0.00075 0.00000 -0.01021 -0.01049 -3.09153 D31 0.04396 -0.00030 0.00000 -0.00781 -0.00805 0.03590 D32 0.99319 -0.00249 0.00000 -0.14423 -0.14460 0.84859 D33 -2.56630 -0.00003 0.00000 -0.08008 -0.08008 -2.64638 D34 -2.94733 -0.00634 0.00000 -0.04982 -0.05039 -2.99773 D35 -0.22364 -0.00389 0.00000 0.01433 0.01412 -0.20952 D36 -1.11498 0.00053 0.00000 -0.11323 -0.11283 -1.22781 D37 1.60871 0.00299 0.00000 -0.04908 -0.04831 1.56040 D38 -2.88578 0.00679 0.00000 -0.01249 -0.01140 -2.89718 D39 -0.42686 -0.00687 0.00000 -0.03504 -0.03477 -0.46163 D40 2.54017 0.00665 0.00000 0.08685 0.08666 2.62682 D41 -0.63319 0.00657 0.00000 0.09416 0.09398 -0.53921 D42 -0.16408 0.00221 0.00000 0.01478 0.01497 -0.14911 D43 2.94575 0.00213 0.00000 0.02210 0.02229 2.96804 D44 -3.08782 -0.00047 0.00000 0.01069 0.01064 -3.07717 D45 0.01443 -0.00023 0.00000 0.01167 0.01163 0.02606 D46 0.08231 -0.00036 0.00000 0.00386 0.00386 0.08617 D47 -3.09863 -0.00012 0.00000 0.00484 0.00485 -3.09378 D48 3.09794 0.00041 0.00000 -0.01180 -0.01184 3.08610 D49 -0.15201 0.00185 0.00000 -0.00881 -0.00884 -0.16085 D50 -0.07439 0.00035 0.00000 -0.00490 -0.00490 -0.07929 D51 2.95884 0.00179 0.00000 -0.00192 -0.00190 2.95694 D52 -0.02899 0.00015 0.00000 0.00043 0.00041 -0.02858 D53 3.10178 0.00006 0.00000 0.00034 0.00034 3.10212 D54 -3.13085 -0.00008 0.00000 -0.00066 -0.00068 -3.13154 D55 -0.00009 -0.00017 0.00000 -0.00075 -0.00075 -0.00084 D56 -0.03634 0.00000 0.00000 -0.00397 -0.00397 -0.04031 D57 3.13406 -0.00018 0.00000 -0.00401 -0.00400 3.13006 D58 3.11591 0.00009 0.00000 -0.00387 -0.00388 3.11203 D59 0.00313 -0.00009 0.00000 -0.00390 -0.00391 -0.00078 D60 0.04402 -0.00002 0.00000 0.00288 0.00289 0.04691 D61 -3.06196 -0.00045 0.00000 -0.00025 -0.00025 -3.06221 D62 -3.12638 0.00017 0.00000 0.00292 0.00292 -3.12346 D63 0.05082 -0.00027 0.00000 -0.00021 -0.00021 0.05061 D64 -0.00137 0.00015 0.00000 0.00160 0.00160 0.00022 D65 3.14016 0.00016 0.00000 0.00184 0.00183 -3.14119 D66 -3.11368 -0.00004 0.00000 0.00149 0.00149 -3.11220 D67 0.02785 -0.00002 0.00000 0.00173 0.00173 0.02957 D68 0.01393 -0.00022 0.00000 0.00178 0.00178 0.01571 D69 -3.01981 -0.00168 0.00000 -0.00165 -0.00166 -3.02146 D70 3.11941 0.00022 0.00000 0.00503 0.00503 3.12444 D71 0.08567 -0.00124 0.00000 0.00160 0.00159 0.08726 D72 1.69135 0.00087 0.00000 0.00058 0.00185 1.69320 D73 -0.01281 0.00029 0.00000 -0.00332 -0.00338 -0.01619 D74 3.12650 0.00040 0.00000 -0.00005 -0.00006 3.12645 D75 -3.13787 -0.00017 0.00000 -0.00571 -0.00581 3.13950 D76 0.00143 -0.00006 0.00000 -0.00244 -0.00249 -0.00105 Item Value Threshold Converged? Maximum Force 0.016211 0.000450 NO RMS Force 0.003281 0.000300 NO Maximum Displacement 0.453156 0.001800 NO RMS Displacement 0.123680 0.001200 NO Predicted change in Energy= 1.591231D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102959 0.200859 0.721102 2 8 0 -0.736571 0.196936 2.101277 3 6 0 0.590241 0.190202 2.418925 4 6 0 1.630103 0.190258 1.487192 5 6 0 2.952466 0.160583 1.919704 6 6 0 3.290381 0.133511 3.276838 7 6 0 4.650400 0.050894 3.876657 8 6 0 5.755186 -0.821555 3.653840 9 6 0 6.421903 -1.275400 2.501247 10 6 0 7.819058 -1.604595 2.605983 11 6 0 8.570878 -1.982596 1.530370 12 6 0 7.970542 -2.095859 0.256164 13 6 0 6.589200 -1.862543 0.128057 14 6 0 5.844523 -1.476019 1.214188 15 1 0 4.776179 -1.416556 1.103670 16 1 0 6.115201 -2.020910 -0.830618 17 7 0 8.735261 -2.470109 -0.860100 18 8 0 9.960011 -2.704159 -0.716474 19 8 0 8.184021 -2.564893 -1.983803 20 1 0 9.626340 -2.187662 1.639246 21 1 0 8.296521 -1.513232 3.574871 22 1 0 6.341298 -0.901856 4.565868 23 1 0 4.555098 0.240652 4.942820 24 6 0 2.223289 0.172433 4.190159 25 6 0 0.900630 0.190814 3.779725 26 1 0 0.095304 0.206769 4.504251 27 1 0 2.438216 0.175316 5.253027 28 1 0 3.724785 0.199306 1.167429 29 1 0 1.426284 0.220709 0.426133 30 1 0 -2.190115 0.198533 0.703010 31 1 0 -0.732273 1.096544 0.216605 32 1 0 -0.727971 -0.689875 0.211042 33 8 0 5.252218 1.844618 3.446266 34 1 0 6.186677 1.684372 3.630749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427984 0.000000 3 C 2.397841 1.364322 0.000000 4 C 2.838421 2.445054 1.396223 0.000000 5 C 4.229035 3.693682 2.414582 1.391615 0.000000 6 C 5.083086 4.195511 2.833723 2.441839 1.398833 7 C 6.563624 5.673866 4.316165 3.853720 2.593199 8 C 7.528640 6.752087 5.406045 4.768064 3.439049 9 C 7.872216 7.319255 6.013572 5.112514 3.799635 10 C 9.295957 8.757798 7.450643 6.540363 5.222121 11 C 9.950151 9.576267 8.318723 7.273067 6.025890 12 C 9.371205 9.191037 8.023244 6.851490 5.748041 13 C 7.986153 7.861423 6.741613 5.536595 4.530879 14 C 7.163976 6.848102 5.642266 4.540082 3.397089 15 H 6.109554 5.830008 4.672648 3.553411 2.545428 16 H 7.710118 7.775708 6.780393 5.511589 4.725047 17 N 10.316242 10.276112 9.174454 7.941700 6.934592 18 O 11.528012 11.435600 10.295662 9.089618 8.016350 19 O 10.060511 10.192769 9.200003 7.911542 7.073524 20 H 11.030225 10.643763 9.376205 8.343705 7.080501 21 H 9.971576 9.310903 7.976506 7.190369 5.839534 22 H 8.450749 7.574812 6.235112 5.732915 4.428899 23 H 7.059609 6.006499 4.700285 4.527637 3.422582 24 C 4.806151 3.622817 2.409240 2.767349 2.384703 25 C 3.656453 2.344708 1.395751 2.405793 2.769589 26 H 3.968386 2.542911 2.143321 3.385045 3.852973 27 H 5.751427 4.473619 3.383396 3.851595 3.372791 28 H 4.848331 4.558045 3.375158 2.118967 1.078839 29 H 2.546462 2.735802 2.161277 1.080887 2.136259 30 H 1.087309 2.016914 3.267233 3.899881 5.284688 31 H 1.092784 2.088373 2.724098 2.831355 4.165798 32 H 1.092786 2.087940 2.717897 2.822004 4.145892 33 O 7.107512 6.355269 5.052381 4.437859 3.233454 34 H 7.987844 7.244523 5.917868 5.252579 3.963550 6 7 8 9 10 6 C 0.000000 7 C 1.488711 0.000000 8 C 2.670120 1.425260 0.000000 9 C 3.520369 2.605577 1.406754 0.000000 10 C 4.896935 3.794160 2.443507 1.439230 0.000000 11 C 5.950774 5.001029 3.712851 2.461874 1.365672 12 C 5.999873 5.360957 4.251571 2.848128 2.405398 13 C 4.978078 4.633809 3.769666 2.450460 2.778345 14 C 3.656331 3.293348 2.527490 1.424828 2.419176 15 H 3.054990 3.139854 2.795683 2.163689 3.398737 16 H 5.430685 5.347565 4.656010 3.427999 3.858325 17 N 7.317091 6.743769 5.654576 4.251777 3.688126 18 O 8.275439 7.541826 6.350150 4.991322 4.102614 19 O 7.674858 7.326241 6.381339 4.988339 4.703350 20 H 6.943625 5.897213 4.572818 3.441465 2.130918 21 H 5.278449 3.978915 2.634965 2.173345 1.084003 22 H 3.470112 2.059582 1.087093 2.099689 2.553188 23 H 2.094393 1.087103 2.056688 3.427047 4.418052 24 C 1.405118 2.450290 3.708092 4.751526 6.081125 25 C 2.442762 3.753631 4.960589 5.853951 7.243329 26 H 3.423511 4.600769 5.815059 6.799611 8.157257 27 H 2.152500 2.608378 3.814897 5.054368 6.255269 28 H 2.154680 2.866829 3.368520 3.350862 4.699635 29 H 3.407196 4.725451 5.499436 5.612544 6.996502 30 H 6.055135 7.542312 8.536731 8.920369 10.346793 31 H 5.145309 6.592613 7.588202 7.875782 9.280654 32 H 5.120959 6.550752 7.341766 7.530509 8.923237 33 O 2.608716 1.940327 2.721129 3.463486 4.380846 34 H 3.304384 2.255853 2.542910 3.176690 3.812102 11 12 13 14 15 11 C 0.000000 12 C 1.413094 0.000000 13 C 2.430625 1.406752 0.000000 14 C 2.790986 2.412875 1.372452 0.000000 15 H 3.860338 3.373970 2.106602 1.075690 0.000000 16 H 3.406770 2.151511 1.081117 2.133402 2.428929 17 N 2.445207 1.403889 2.439502 3.694219 4.543204 18 O 2.738367 2.296528 3.575461 4.708824 5.642957 19 O 3.583034 2.298481 2.738010 4.109263 4.739679 20 H 1.080697 2.159401 3.407875 3.871595 4.940193 21 H 2.115552 3.385193 3.862316 3.403895 4.302207 22 H 3.918326 4.759583 4.547366 3.436599 3.834231 23 H 5.719628 6.252143 5.634088 4.302590 4.187396 24 C 7.211832 7.324779 6.301030 4.968615 4.309124 25 C 8.283478 8.223625 7.064756 5.813983 4.976423 26 H 9.245142 9.239465 8.099618 6.834458 6.009137 27 H 7.491616 7.793171 6.902815 5.535527 5.021682 28 H 5.327011 4.911684 3.679183 2.702257 1.928861 29 H 7.557719 6.944256 5.575347 4.797995 3.789656 30 H 11.010940 10.426065 9.036314 8.223189 7.162282 31 H 9.887148 9.269951 7.897342 7.132146 6.119281 32 H 9.480525 8.811524 7.411008 6.694924 5.623213 33 O 5.415878 5.752686 5.151803 4.044704 4.043467 34 H 4.852079 5.372165 5.001148 3.993108 4.241626 16 17 18 19 20 16 H 0.000000 17 N 2.658452 0.000000 18 O 3.906715 1.255158 0.000000 19 O 2.430179 1.255212 2.186243 0.000000 20 H 4.296060 2.668432 2.434651 3.917789 0.000000 21 H 4.942087 4.558187 4.754066 5.658400 2.443341 22 H 5.515928 6.134461 6.651806 7.004249 4.583657 23 H 6.393839 7.648260 8.361376 8.307723 6.521335 24 C 6.720561 8.654128 9.602432 9.007835 8.178164 25 C 7.303338 9.486303 10.519937 9.688135 9.293912 26 H 8.346409 10.516216 11.534380 10.733327 10.236318 27 H 7.440052 9.166318 10.025155 9.638191 8.385237 28 H 3.825656 6.028393 7.131427 6.120118 6.383461 29 H 5.346983 7.894051 9.093124 7.696388 8.632080 30 H 8.732480 11.354682 12.572435 11.066986 12.091280 31 H 7.596256 10.174208 11.385997 9.886770 10.959506 32 H 7.048810 9.688620 10.915613 9.367852 10.559114 33 O 5.829132 7.020915 7.757776 7.584517 6.217519 34 H 5.799830 6.627422 7.238481 7.319073 5.548875 21 22 23 24 25 21 H 0.000000 22 H 2.275688 0.000000 23 H 4.352660 2.153585 0.000000 24 C 6.332787 4.272382 2.451221 0.000000 25 C 7.592427 5.604714 3.835414 1.384998 0.000000 26 H 8.431021 6.343918 4.481434 2.151315 1.083394 27 H 6.323539 4.106889 2.140487 1.084385 2.129561 28 H 5.443284 4.428102 3.865838 3.375220 3.847079 29 H 7.753790 6.523414 5.494573 3.847785 3.394671 30 H 11.006691 9.429609 7.967161 5.624858 4.361071 31 H 9.980381 8.540791 7.143245 5.037704 4.022754 32 H 9.666164 8.305662 7.153070 5.028607 4.020380 33 O 4.534256 3.159545 2.301816 3.538925 4.667181 34 H 3.831349 2.754438 2.543208 4.278708 5.495016 26 27 28 29 30 26 H 0.000000 27 H 2.459856 0.000000 28 H 4.930271 4.283451 0.000000 29 H 4.289843 4.932036 2.415178 0.000000 30 H 4.435385 6.490350 5.933104 3.627050 0.000000 31 H 4.456512 6.022144 4.644832 2.338879 1.779976 32 H 4.462443 6.016221 4.640297 2.348668 1.780214 33 O 5.513225 3.737588 3.198937 5.137709 8.100825 34 H 6.328598 4.354308 3.786064 5.922265 8.997223 31 32 33 34 31 H 0.000000 32 H 1.786432 0.000000 33 O 6.841379 7.256238 0.000000 34 H 7.737816 8.071171 0.965881 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.325998 -2.763218 0.113264 2 8 0 5.376571 -1.396978 -0.299006 3 6 0 4.251427 -0.637475 -0.162694 4 6 0 3.040607 -1.097813 0.358307 5 6 0 1.944919 -0.243121 0.432885 6 6 0 2.008223 1.086163 0.001919 7 6 0 0.909361 2.090226 -0.022955 8 6 0 -0.419697 2.058085 -0.536704 9 6 0 -1.485390 1.146362 -0.427082 10 6 0 -2.829548 1.655619 -0.499746 11 6 0 -3.929055 0.863374 -0.330945 12 6 0 -3.770810 -0.522952 -0.107580 13 6 0 -2.475931 -1.072697 -0.111866 14 6 0 -1.377489 -0.266226 -0.275125 15 1 0 -0.414914 -0.733508 -0.385598 16 1 0 -2.358061 -2.143018 -0.015251 17 7 0 -4.892378 -1.345963 0.081214 18 8 0 -6.040076 -0.838802 0.049634 19 8 0 -4.731392 -2.575039 0.278728 20 1 0 -4.923280 1.286212 -0.356088 21 1 0 -2.967491 2.718681 -0.660783 22 1 0 -0.723463 3.064087 -0.815015 23 1 0 1.350929 3.060411 -0.236385 24 6 0 3.250264 1.530496 -0.482084 25 6 0 4.349071 0.692488 -0.574744 26 1 0 5.292340 1.055845 -0.964563 27 1 0 3.352367 2.560024 -0.806949 28 1 0 1.040167 -0.628784 0.876258 29 1 0 2.938698 -2.112950 0.715276 30 1 0 6.313408 -3.170793 -0.089580 31 1 0 5.110364 -2.845734 1.181379 32 1 0 4.577820 -3.319642 -0.456652 33 8 0 0.768280 2.393640 1.888302 34 1 0 -0.081010 2.852474 1.855079 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6495473 0.1358360 0.1170986 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1401.8938754204 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.40D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.79D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999953 0.008932 -0.001050 0.003740 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= 21951075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1307 467. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2534. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2577 2090. Error on total polarization charges = 0.02490 SCF Done: E(RB3LYP) = -935.934963440 A.U. after 16 cycles NFock= 16 Conv=0.33D-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 -0.000042436 -0.000003305 -0.000155876 2 8 0.000602257 0.000218930 0.000192375 3 6 -0.000023009 -0.000102465 -0.000500183 4 6 -0.000499422 0.000439174 0.000099280 5 6 0.002305671 0.001975642 0.001692761 6 6 -0.002017472 -0.004954499 -0.000299365 7 6 -0.000021595 0.017611025 -0.003132998 8 6 0.003007522 0.004966804 0.002805192 9 6 0.000973146 -0.003960994 0.003574511 10 6 -0.000998954 -0.000432656 0.001136469 11 6 -0.000309035 -0.000198334 -0.000297142 12 6 0.002509334 -0.000430837 -0.001345609 13 6 -0.002826537 0.000016434 0.001433326 14 6 0.000314150 -0.003086698 -0.005077013 15 1 -0.001407562 0.002899693 -0.001204297 16 1 0.000024486 -0.000115847 0.000109275 17 7 -0.001493889 0.000918525 0.002474391 18 8 0.001085232 -0.000354628 -0.000259122 19 8 -0.000210592 -0.000074469 -0.000995471 20 1 0.000012412 -0.000049164 -0.000105423 21 1 -0.000160090 0.000196385 0.000181496 22 1 0.004207387 0.000022715 -0.002337282 23 1 0.000437471 -0.000514329 -0.002283876 24 6 -0.001134092 -0.000993578 -0.000845617 25 6 -0.000259422 0.000153544 0.000691833 26 1 -0.000000394 0.000109233 -0.000011652 27 1 -0.000219693 -0.000077314 -0.000052635 28 1 0.000953892 0.000335421 -0.000179583 29 1 0.000103008 -0.000143708 -0.000010688 30 1 0.000012762 0.000006018 0.000009784 31 1 -0.000000534 -0.000004728 0.000038579 32 1 0.000004953 0.000018661 0.000019024 33 8 -0.005290412 -0.015668790 0.005032936 34 1 0.000361454 0.001278136 -0.000397402 ------------------------------------------------------------------- Cartesian Forces: Max 0.017611025 RMS 0.002882113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011376410 RMS 0.001670584 Search for a saddle point. Step number 7 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03623 0.00006 0.00132 0.00394 0.00627 Eigenvalues --- 0.00803 0.01271 0.01404 0.01436 0.01549 Eigenvalues --- 0.01706 0.01723 0.01770 0.01859 0.01969 Eigenvalues --- 0.01998 0.02153 0.02176 0.02292 0.02310 Eigenvalues --- 0.02343 0.02527 0.02620 0.02755 0.02792 Eigenvalues --- 0.03034 0.03187 0.03517 0.03990 0.06489 Eigenvalues --- 0.07465 0.08520 0.08557 0.09888 0.10882 Eigenvalues --- 0.10906 0.11190 0.11253 0.11409 0.11694 Eigenvalues --- 0.11793 0.12428 0.12559 0.12751 0.13558 Eigenvalues --- 0.16863 0.17358 0.17580 0.17689 0.18272 Eigenvalues --- 0.18510 0.19099 0.19641 0.19918 0.21860 Eigenvalues --- 0.21979 0.22774 0.24361 0.25313 0.26137 Eigenvalues --- 0.27582 0.31242 0.31944 0.32091 0.32882 Eigenvalues --- 0.33057 0.33808 0.34159 0.34710 0.35082 Eigenvalues --- 0.35179 0.35381 0.35472 0.35579 0.35857 Eigenvalues --- 0.36075 0.36480 0.36744 0.37132 0.38201 Eigenvalues --- 0.39144 0.40208 0.40745 0.42618 0.43675 Eigenvalues --- 0.44115 0.44817 0.46092 0.46322 0.48493 Eigenvalues --- 0.48515 0.51854 0.51881 0.52116 0.64403 Eigenvalues --- 2.78878 Eigenvectors required to have negative eigenvalues: R16 R32 A55 A24 A56 1 0.76652 0.35139 -0.16555 -0.15821 -0.15077 D34 D37 D35 D36 D25 1 0.14647 -0.14599 0.12258 -0.12210 0.11210 RFO step: Lambda0=5.980261413D-03 Lambda=-4.63610202D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.781 Iteration 1 RMS(Cart)= 0.10791904 RMS(Int)= 0.00248051 Iteration 2 RMS(Cart)= 0.00812152 RMS(Int)= 0.00024378 Iteration 3 RMS(Cart)= 0.00002709 RMS(Int)= 0.00024310 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69850 0.00009 0.00000 0.00085 0.00085 2.69935 R2 2.05472 -0.00001 0.00000 -0.00014 -0.00014 2.05458 R3 2.06506 -0.00002 0.00000 -0.00020 -0.00020 2.06486 R4 2.06507 -0.00002 0.00000 -0.00020 -0.00020 2.06487 R5 2.57820 -0.00059 0.00000 -0.00248 -0.00248 2.57571 R6 2.63848 -0.00012 0.00000 0.00106 0.00106 2.63954 R7 2.63759 0.00043 0.00000 0.00212 0.00211 2.63970 R8 2.62977 0.00008 0.00000 -0.00083 -0.00083 2.62894 R9 2.04258 -0.00001 0.00000 -0.00022 -0.00022 2.04236 R10 2.64341 -0.00237 0.00000 0.00061 0.00061 2.64403 R11 2.03871 0.00082 0.00000 0.00004 0.00004 2.03875 R12 2.81326 -0.00025 0.00000 -0.02339 -0.02339 2.78987 R13 2.65529 0.00050 0.00000 -0.00013 -0.00013 2.65516 R14 2.69335 0.00347 0.00000 -0.03877 -0.03877 2.65458 R15 2.05433 0.00040 0.00000 -0.00409 -0.00397 2.05036 R16 3.66669 -0.01138 0.00000 0.22731 0.22752 3.89421 R17 2.65838 0.00064 0.00000 0.01494 0.01494 2.67332 R18 2.05431 0.00031 0.00000 -0.00094 -0.00094 2.05337 R19 2.71975 -0.00114 0.00000 -0.00642 -0.00643 2.71332 R20 2.69254 0.00501 0.00000 0.00304 0.00305 2.69558 R21 2.58075 0.00051 0.00000 0.00336 0.00335 2.58410 R22 2.04847 0.00011 0.00000 -0.00008 -0.00008 2.04839 R23 2.67036 0.00021 0.00000 -0.00666 -0.00667 2.66369 R24 2.04222 0.00001 0.00000 -0.00003 -0.00003 2.04219 R25 2.65838 0.00176 0.00000 -0.00275 -0.00274 2.65563 R26 2.65297 -0.00144 0.00000 0.00889 0.00889 2.66186 R27 2.59356 -0.00190 0.00000 0.00056 0.00057 2.59413 R28 2.04301 -0.00009 0.00000 -0.00010 -0.00010 2.04292 R29 2.03276 0.00168 0.00000 -0.00425 -0.00425 2.02851 R30 2.37190 0.00109 0.00000 -0.00572 -0.00572 2.36618 R31 2.37201 0.00099 0.00000 -0.00571 -0.00571 2.36630 R32 4.34980 -0.00509 0.00000 0.11226 0.11201 4.46182 R33 2.61727 -0.00008 0.00000 -0.00149 -0.00149 2.61578 R34 2.04919 -0.00010 0.00000 0.00004 0.00004 2.04923 R35 2.04732 -0.00001 0.00000 -0.00021 -0.00021 2.04711 R36 1.82525 0.00006 0.00000 -0.00188 -0.00188 1.82337 A1 1.84691 -0.00000 0.00000 -0.00050 -0.00050 1.84641 A2 1.94059 -0.00005 0.00000 -0.00070 -0.00070 1.93989 A3 1.93997 -0.00000 0.00000 -0.00005 -0.00005 1.93991 A4 1.91053 0.00001 0.00000 0.00042 0.00042 1.91095 A5 1.91091 0.00002 0.00000 0.00021 0.00021 1.91111 A6 1.91368 0.00002 0.00000 0.00061 0.00061 1.91429 A7 2.06527 -0.00002 0.00000 0.00146 0.00146 2.06673 A8 2.17599 -0.00017 0.00000 -0.00103 -0.00103 2.17496 A9 2.03003 -0.00006 0.00000 -0.00178 -0.00177 2.02826 A10 2.07715 0.00023 0.00000 0.00281 0.00280 2.07995 A11 2.09474 -0.00010 0.00000 -0.00068 -0.00068 2.09407 A12 2.11139 0.00016 0.00000 -0.00051 -0.00051 2.11088 A13 2.07702 -0.00006 0.00000 0.00120 0.00120 2.07822 A14 2.13116 -0.00007 0.00000 -0.00428 -0.00429 2.12687 A15 2.05191 0.00056 0.00000 0.00603 0.00601 2.05793 A16 2.09934 -0.00050 0.00000 -0.00136 -0.00138 2.09796 A17 2.23022 -0.00608 0.00000 -0.01947 -0.01949 2.21073 A18 2.03379 0.00083 0.00000 0.00707 0.00707 2.04086 A19 2.01909 0.00526 0.00000 0.01250 0.01249 2.03158 A20 2.31736 -0.00378 0.00000 0.00419 0.00346 2.32082 A21 1.88113 0.00236 0.00000 0.02413 0.02316 1.90429 A22 1.71396 -0.00138 0.00000 0.03302 0.03296 1.74692 A23 1.90512 -0.00041 0.00000 0.02170 0.01991 1.92503 A24 1.86584 0.00269 0.00000 -0.06504 -0.06493 1.80092 A25 2.33637 0.00155 0.00000 -0.00164 -0.00241 2.33396 A26 1.90920 0.00363 0.00000 0.03240 0.03171 1.94091 A27 1.99109 -0.00450 0.00000 -0.00989 -0.01078 1.98031 A28 2.06491 -0.00090 0.00000 -0.01899 -0.01900 2.04592 A29 2.20617 0.00065 0.00000 0.01843 0.01842 2.22459 A30 2.01187 0.00024 0.00000 0.00068 0.00068 2.01255 A31 2.14172 -0.00031 0.00000 0.00295 0.00291 2.14464 A32 2.06389 -0.00012 0.00000 -0.00134 -0.00134 2.06255 A33 2.07695 0.00044 0.00000 -0.00130 -0.00130 2.07564 A34 2.09267 0.00048 0.00000 -0.00273 -0.00274 2.08992 A35 2.10695 -0.00012 0.00000 0.00133 0.00133 2.10828 A36 2.08352 -0.00035 0.00000 0.00142 0.00143 2.08495 A37 2.07829 0.00018 0.00000 0.00213 0.00212 2.08041 A38 2.10241 -0.00011 0.00000 -0.00088 -0.00089 2.10152 A39 2.10213 -0.00006 0.00000 -0.00108 -0.00109 2.10104 A40 2.10300 0.00000 0.00000 0.00210 0.00211 2.10511 A41 2.07942 0.00001 0.00000 0.00003 0.00000 2.07942 A42 2.10031 -0.00000 0.00000 -0.00189 -0.00191 2.09841 A43 2.13488 -0.00056 0.00000 -0.00380 -0.00388 2.13100 A44 2.08000 0.00070 0.00000 0.01548 0.01537 2.09537 A45 2.06365 -0.00005 0.00000 -0.00925 -0.00938 2.05428 A46 2.08317 0.00045 0.00000 -0.00173 -0.00173 2.08144 A47 2.08602 0.00006 0.00000 -0.00189 -0.00189 2.08413 A48 2.11400 -0.00051 0.00000 0.00361 0.00361 2.11761 A49 2.13293 -0.00038 0.00000 -0.00411 -0.00411 2.12882 A50 2.07905 0.00039 0.00000 0.00022 0.00021 2.07926 A51 2.07112 -0.00002 0.00000 0.00393 0.00393 2.07505 A52 2.09588 -0.00051 0.00000 -0.00062 -0.00063 2.09525 A53 2.07912 0.00025 0.00000 -0.00051 -0.00051 2.07861 A54 2.10818 0.00027 0.00000 0.00112 0.00112 2.10931 A55 1.67532 0.00129 0.00000 -0.07924 -0.07940 1.59592 A56 1.62404 0.00084 0.00000 -0.07868 -0.07812 1.54591 D1 3.13446 0.00001 0.00000 0.00014 0.00013 3.13460 D2 -1.07579 -0.00001 0.00000 -0.00003 -0.00003 -1.07582 D3 1.06142 -0.00002 0.00000 0.00021 0.00021 1.06163 D4 0.00300 0.00002 0.00000 -0.00299 -0.00299 0.00001 D5 3.13820 -0.00014 0.00000 -0.00305 -0.00305 3.13515 D6 -3.12297 -0.00021 0.00000 -0.00436 -0.00435 -3.12732 D7 0.02681 -0.00009 0.00000 -0.00574 -0.00574 0.02107 D8 0.02518 -0.00005 0.00000 -0.00429 -0.00428 0.02090 D9 -3.10823 0.00007 0.00000 -0.00566 -0.00567 -3.11389 D10 3.13172 0.00019 0.00000 0.00614 0.00615 3.13787 D11 -0.01089 0.00004 0.00000 0.00181 0.00180 -0.00909 D12 -0.01588 0.00004 0.00000 0.00607 0.00608 -0.00980 D13 3.12469 -0.00011 0.00000 0.00175 0.00174 3.12642 D14 -0.00290 0.00002 0.00000 -0.00134 -0.00134 -0.00424 D15 -3.10231 0.00044 0.00000 -0.01217 -0.01221 -3.11452 D16 3.13067 -0.00009 0.00000 -0.00000 0.00001 3.13068 D17 0.03126 0.00032 0.00000 -0.01083 -0.01085 0.02041 D18 3.09937 0.00097 0.00000 0.01416 0.01410 3.11348 D19 -0.02761 0.00002 0.00000 0.00488 0.00488 -0.02273 D20 -0.08553 0.00057 0.00000 0.02545 0.02539 -0.06014 D21 3.07068 -0.00039 0.00000 0.01617 0.01616 3.08684 D22 -0.88220 -0.00257 0.00000 0.03343 0.03363 -0.84857 D23 2.95735 0.00004 0.00000 -0.06288 -0.06279 2.89456 D24 1.25146 -0.00286 0.00000 -0.02555 -0.02579 1.22567 D25 2.24488 -0.00166 0.00000 0.04261 0.04277 2.28765 D26 -0.19875 0.00095 0.00000 -0.05371 -0.05365 -0.25240 D27 -1.90464 -0.00195 0.00000 -0.01637 -0.01665 -1.92129 D28 0.03724 -0.00003 0.00000 -0.00308 -0.00306 0.03419 D29 -3.11851 0.00018 0.00000 0.00017 0.00020 -3.11830 D30 -3.09153 -0.00078 0.00000 -0.01094 -0.01105 -3.10258 D31 0.03590 -0.00056 0.00000 -0.00770 -0.00779 0.02812 D32 0.84859 -0.00303 0.00000 -0.18462 -0.18498 0.66362 D33 -2.64638 -0.00132 0.00000 -0.10803 -0.10780 -2.75418 D34 -2.99773 -0.00491 0.00000 -0.08680 -0.08691 -3.08464 D35 -0.20952 -0.00320 0.00000 -0.01022 -0.00973 -0.21925 D36 -1.22781 -0.00086 0.00000 -0.16170 -0.16212 -1.38993 D37 1.56040 0.00084 0.00000 -0.08511 -0.08494 1.47546 D38 -2.89718 0.00225 0.00000 -0.00185 -0.00187 -2.89905 D39 -0.46163 -0.00159 0.00000 -0.01342 -0.01431 -0.47594 D40 2.62682 0.00383 0.00000 0.11135 0.11098 2.73781 D41 -0.53921 0.00328 0.00000 0.11781 0.11746 -0.42175 D42 -0.14911 0.00079 0.00000 0.02580 0.02615 -0.12296 D43 2.96804 0.00025 0.00000 0.03226 0.03263 3.00067 D44 -3.07717 -0.00068 0.00000 -0.00965 -0.00968 -3.08685 D45 0.02606 -0.00047 0.00000 -0.00020 -0.00023 0.02582 D46 0.08617 -0.00021 0.00000 -0.01569 -0.01566 0.07052 D47 -3.09378 0.00000 0.00000 -0.00623 -0.00622 -3.09999 D48 3.08610 0.00077 0.00000 0.00835 0.00823 3.09433 D49 -0.16085 0.00182 0.00000 0.03526 0.03534 -0.12551 D50 -0.07929 0.00023 0.00000 0.01439 0.01436 -0.06493 D51 2.95694 0.00128 0.00000 0.04129 0.04147 2.99841 D52 -0.02858 0.00007 0.00000 0.00680 0.00677 -0.02181 D53 3.10212 0.00007 0.00000 0.00946 0.00945 3.11157 D54 -3.13154 -0.00013 0.00000 -0.00272 -0.00274 -3.13428 D55 -0.00084 -0.00013 0.00000 -0.00006 -0.00006 -0.00090 D56 -0.04031 -0.00000 0.00000 0.00436 0.00437 -0.03595 D57 3.13006 -0.00011 0.00000 -0.00241 -0.00239 3.12767 D58 3.11203 -0.00000 0.00000 0.00174 0.00172 3.11375 D59 -0.00078 -0.00011 0.00000 -0.00504 -0.00504 -0.00582 D60 0.04691 0.00000 0.00000 -0.00581 -0.00576 0.04114 D61 -3.06221 -0.00032 0.00000 -0.01425 -0.01420 -3.07641 D62 -3.12346 0.00011 0.00000 0.00097 0.00099 -3.12247 D63 0.05061 -0.00021 0.00000 -0.00748 -0.00745 0.04316 D64 0.00022 0.00014 0.00000 0.00836 0.00835 0.00857 D65 -3.14119 0.00012 0.00000 0.00828 0.00826 -3.13293 D66 -3.11220 0.00002 0.00000 0.00144 0.00146 -3.11074 D67 0.02957 0.00001 0.00000 0.00136 0.00137 0.03094 D68 0.01571 -0.00017 0.00000 -0.00407 -0.00409 0.01162 D69 -3.02146 -0.00126 0.00000 -0.03216 -0.03202 -3.05348 D70 3.12444 0.00016 0.00000 0.00452 0.00447 3.12891 D71 0.08726 -0.00093 0.00000 -0.02357 -0.02345 0.06381 D72 1.69320 0.00105 0.00000 -0.01862 -0.01937 1.67383 D73 -0.01619 0.00002 0.00000 -0.00227 -0.00229 -0.01848 D74 3.12645 0.00017 0.00000 0.00213 0.00213 3.12858 D75 3.13950 -0.00020 0.00000 -0.00548 -0.00552 3.13398 D76 -0.00105 -0.00004 0.00000 -0.00107 -0.00109 -0.00215 Item Value Threshold Converged? Maximum Force 0.011376 0.000450 NO RMS Force 0.001671 0.000300 NO Maximum Displacement 0.341664 0.001800 NO RMS Displacement 0.105433 0.001200 NO Predicted change in Energy= 5.862420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.996992 0.179081 0.639431 2 8 0 -0.671305 0.124566 2.029173 3 6 0 0.643569 0.134428 2.388065 4 6 0 1.710993 0.194563 1.489179 5 6 0 3.019377 0.182103 1.961782 6 6 0 3.310273 0.115315 3.328735 7 6 0 4.651690 0.062621 3.943055 8 6 0 5.790777 -0.719476 3.689862 9 6 0 6.396909 -1.210981 2.509911 10 6 0 7.793517 -1.537667 2.575960 11 6 0 8.508855 -1.961661 1.490407 12 6 0 7.865091 -2.117537 0.246161 13 6 0 6.483994 -1.874873 0.153679 14 6 0 5.775115 -1.444090 1.247467 15 1 0 4.710239 -1.352737 1.147618 16 1 0 5.979891 -2.053252 -0.785874 17 7 0 8.591946 -2.537355 -0.885020 18 8 0 9.815117 -2.779679 -0.771165 19 8 0 8.003220 -2.660690 -1.983281 20 1 0 9.565675 -2.172205 1.572087 21 1 0 8.303351 -1.415767 3.524738 22 1 0 6.441140 -0.759710 4.559404 23 1 0 4.564335 0.267604 5.004933 24 6 0 2.217419 0.089419 4.211436 25 6 0 0.909372 0.087667 3.758614 26 1 0 0.080360 0.055395 4.455174 27 1 0 2.402123 0.059888 5.279585 28 1 0 3.817782 0.255644 1.239925 29 1 0 1.537859 0.257388 0.424220 30 1 0 -2.082729 0.152858 0.588731 31 1 0 -0.633065 1.103855 0.185237 32 1 0 -0.586018 -0.680324 0.104199 33 8 0 5.301870 1.979299 3.555486 34 1 0 6.210577 1.741799 3.776508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428436 0.000000 3 C 2.398157 1.363009 0.000000 4 C 2.838221 2.443734 1.396784 0.000000 5 C 4.228456 3.691745 2.414219 1.391178 0.000000 6 C 5.078283 4.188306 2.827814 2.438840 1.399158 7 C 6.544854 5.656947 4.299789 3.832312 2.569857 8 C 7.495756 6.725236 5.377507 4.724734 3.388181 9 C 7.752468 7.209330 5.909814 4.997525 3.694436 10 C 9.163537 8.643795 7.345268 6.417071 5.111481 11 C 9.781006 9.429631 8.189146 7.131636 5.912047 12 C 9.163277 9.004233 7.861901 6.690578 5.631399 13 C 7.773020 7.662476 6.568130 5.371002 4.416329 14 C 6.990410 6.680424 5.488665 4.388701 3.278543 15 H 5.931038 5.649830 4.504240 3.392091 2.424379 16 H 7.462687 7.543592 6.583021 5.334044 4.616391 17 N 10.082198 10.069069 9.001567 7.774813 6.822995 18 O 11.298041 11.235727 10.128674 8.923681 7.900837 19 O 9.795241 9.955140 9.004766 7.733212 6.963023 20 H 10.861323 10.501421 9.251505 8.203932 6.967686 21 H 9.867367 9.227881 7.897303 7.084903 5.737283 22 H 8.460103 7.600716 6.255080 5.719372 4.398082 23 H 7.070630 6.023913 4.715733 4.528512 3.413939 24 C 4.806215 3.620529 2.409089 2.770957 2.390120 25 C 3.656759 2.343259 1.396868 2.409223 2.773021 26 H 3.966848 2.540721 2.143919 3.387544 3.856278 27 H 5.753193 4.473849 3.385108 3.855253 3.376946 28 H 4.852680 4.559823 3.377654 2.122361 1.078859 29 H 2.545176 2.733847 2.161380 1.080769 2.136506 30 H 1.087236 2.016877 3.266596 3.899343 5.283712 31 H 1.092676 2.088198 2.724342 2.832258 4.164861 32 H 1.092680 2.088216 2.718777 2.821322 4.146476 33 O 7.170762 6.438049 5.144530 4.511020 3.313545 34 H 8.014511 7.282095 5.958439 5.279400 3.988689 6 7 8 9 10 6 C 0.000000 7 C 1.476335 0.000000 8 C 2.642005 1.404742 0.000000 9 C 3.457869 2.592634 1.414658 0.000000 10 C 4.837199 3.781659 2.433348 1.435827 0.000000 11 C 5.892244 4.999092 3.710603 2.462362 1.367445 12 C 5.935846 5.361535 4.256340 2.846396 2.401944 13 C 4.910635 4.633637 3.784189 2.449524 2.774167 14 C 3.583137 3.286100 2.547666 1.426441 2.418180 15 H 2.978650 3.133869 2.834006 2.172739 3.403081 16 H 5.362794 5.348253 4.674071 3.427175 3.854477 17 N 7.258682 6.752466 5.663990 4.254763 3.689884 18 O 8.216031 7.547417 6.351418 4.991034 4.102768 19 O 7.612324 7.332846 6.391226 4.987050 4.700195 20 H 6.888296 5.896031 4.565659 3.441590 2.133294 21 H 5.226228 3.961723 2.612492 2.169408 1.083961 22 H 3.475996 2.063552 1.086597 2.099053 2.523528 23 H 2.098929 1.085004 2.051316 3.430696 4.425667 24 C 1.405049 2.449168 3.700709 4.696208 6.034489 25 C 2.439238 3.746944 4.948164 5.775709 7.171599 26 H 3.421227 4.599933 5.813346 6.729528 8.097041 27 H 2.152586 2.616653 3.823298 5.024393 6.239303 28 H 2.154156 2.835414 3.293291 3.227345 4.561515 29 H 3.405561 4.702774 5.450321 5.487858 6.854594 30 H 6.049257 7.524097 8.507061 8.800867 10.215047 31 H 5.138940 6.567648 7.541398 7.757778 9.148797 32 H 5.119742 6.536235 7.315876 7.404751 8.778454 33 O 2.737208 2.060727 2.745992 3.531320 4.420048 34 H 3.355251 2.297282 2.498322 3.218368 3.834307 11 12 13 14 15 11 C 0.000000 12 C 1.409566 0.000000 13 C 2.427846 1.405300 0.000000 14 C 2.792890 2.413327 1.372755 0.000000 15 H 3.862354 3.369070 2.099225 1.073441 0.000000 16 H 3.403749 2.150166 1.081064 2.132484 2.416843 17 N 2.445604 1.408593 2.441565 3.698279 4.539007 18 O 2.736819 2.296951 3.573568 4.709595 5.637168 19 O 3.579220 2.298805 2.737180 4.108808 4.728318 20 H 1.080680 2.157094 3.405443 3.873484 4.942364 21 H 2.116303 3.381364 3.858093 3.402755 4.308727 22 H 3.890871 4.740823 4.544870 3.446867 3.871432 23 H 5.734175 6.263370 5.640032 4.302840 4.186367 24 C 7.154936 7.245017 6.207053 4.877906 4.204872 25 C 8.191255 8.098289 6.922682 5.685736 4.831010 26 H 9.159579 9.112599 7.952064 6.705824 5.861616 27 H 7.465703 7.740837 6.832268 5.467815 4.939237 28 H 5.194743 4.795860 3.581581 2.592355 1.841709 29 H 7.392951 6.760610 5.392957 4.639731 3.630400 30 H 10.838167 10.209368 8.814177 8.045489 6.980229 31 H 9.730137 9.088441 7.715333 6.977473 5.959189 32 H 9.288710 8.573622 7.170389 6.508027 5.439780 33 O 5.484567 5.857115 5.274879 4.155779 4.153350 34 H 4.921784 5.485913 5.126399 4.090912 4.328768 16 17 18 19 20 16 H 0.000000 17 N 2.658386 0.000000 18 O 3.903443 1.252130 0.000000 19 O 2.428297 1.252193 2.183197 0.000000 20 H 4.293248 2.668119 2.433532 3.914144 0.000000 21 H 4.938242 4.559300 4.753996 5.654926 2.445098 22 H 5.518877 6.117822 6.624120 6.990032 4.547738 23 H 6.397157 7.666876 8.379734 8.320815 6.538387 24 C 6.612137 8.573704 9.528014 8.911404 8.128836 25 C 7.137651 9.352861 10.394847 9.531291 9.209750 26 H 8.168197 10.377240 11.406917 10.564210 10.160984 27 H 7.352250 9.113832 9.981342 9.566769 8.369245 28 H 3.756272 5.925274 7.016103 6.034232 6.248445 29 H 5.151216 7.699665 8.897512 7.490803 8.465598 30 H 8.471263 11.106659 12.329145 10.782285 11.918818 31 H 7.391994 9.975204 11.187540 9.667456 10.801400 32 H 6.766707 9.416058 10.646932 9.058391 10.365196 33 O 5.963941 7.137426 7.857300 7.713931 6.272869 34 H 5.938936 6.761059 7.356480 7.467975 5.606744 21 22 23 24 25 21 H 0.000000 22 H 2.229075 0.000000 23 H 4.359467 2.185467 0.000000 24 C 6.306799 4.322259 2.483829 0.000000 25 C 7.548903 5.653297 3.865805 1.384210 0.000000 26 H 8.405214 6.413641 4.522533 2.151182 1.083282 27 H 6.330998 4.183785 2.189461 1.084403 2.131298 28 H 5.304180 4.351080 3.838329 3.379153 3.851085 29 H 7.627880 6.494336 5.490227 3.851367 3.397350 30 H 10.906484 9.447507 7.981195 5.623103 4.359481 31 H 9.867133 8.523532 7.137349 5.036330 4.022533 32 H 9.553107 8.320824 7.172301 5.032014 4.022530 33 O 4.531700 3.131766 2.361092 3.676378 4.786812 34 H 3.796488 2.631280 2.528318 4.343367 5.553309 26 27 28 29 30 26 H 0.000000 27 H 2.463790 0.000000 28 H 4.934192 4.285005 0.000000 29 H 4.291118 4.935639 2.421451 0.000000 30 H 4.431460 6.490506 5.937226 3.625831 0.000000 31 H 4.454279 6.021181 4.652082 2.342335 1.780092 32 H 4.462771 6.021755 4.643206 2.343624 1.780198 33 O 5.636933 3.881390 3.245817 5.190143 8.165160 34 H 6.394068 4.426329 3.790565 5.939327 9.025829 31 32 33 34 31 H 0.000000 32 H 1.786638 0.000000 33 O 6.881020 7.324766 0.000000 34 H 7.754975 8.096063 0.964886 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.160902 -2.838786 0.216020 2 8 0 5.247301 -1.506327 -0.291442 3 6 0 4.157266 -0.696254 -0.175684 4 6 0 2.946282 -1.074198 0.408852 5 6 0 1.888097 -0.172575 0.460778 6 6 0 1.995915 1.123280 -0.055728 7 6 0 0.936291 2.150791 -0.087134 8 6 0 -0.407368 2.128445 -0.496258 9 6 0 -1.445078 1.172501 -0.393373 10 6 0 -2.794588 1.658298 -0.459878 11 6 0 -3.884261 0.845725 -0.310741 12 6 0 -3.702725 -0.537181 -0.107043 13 6 0 -2.400141 -1.064566 -0.104314 14 6 0 -1.311940 -0.240372 -0.249159 15 1 0 -0.344544 -0.699595 -0.323554 16 1 0 -2.264917 -2.132896 -0.008995 17 7 0 -4.814721 -1.384534 0.064988 18 8 0 -5.967413 -0.897101 0.025737 19 8 0 -4.631564 -2.608752 0.254008 20 1 0 -4.885333 1.251800 -0.339510 21 1 0 -2.949334 2.720746 -0.608976 22 1 0 -0.761372 3.126987 -0.737693 23 1 0 1.382181 3.114058 -0.311925 24 6 0 3.235665 1.487251 -0.607732 25 6 0 4.294955 0.599144 -0.679892 26 1 0 5.239349 0.895429 -1.120158 27 1 0 3.365471 2.490434 -0.998506 28 1 0 0.976672 -0.490794 0.942417 29 1 0 2.816863 -2.060722 0.830849 30 1 0 6.126083 -3.296058 0.012527 31 1 0 4.977120 -2.839258 1.293130 32 1 0 4.375362 -3.403791 -0.291567 33 8 0 0.809072 2.599746 1.920066 34 1 0 -0.025358 3.065837 1.787813 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6142964 0.1407525 0.1197529 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1404.6332952024 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.28D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.77D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999948 0.009979 -0.000193 0.002164 Ang= 1.17 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= 22178883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 925. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1272 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 925. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2702 227. Error on total polarization charges = 0.02525 SCF Done: E(RB3LYP) = -935.933830260 A.U. after 16 cycles NFock= 16 Conv=0.42D-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 -0.000000925 0.000003911 -0.000023629 2 8 0.000144497 0.000106200 0.000050598 3 6 0.000166624 -0.000089501 -0.000286955 4 6 -0.000382199 0.000341137 0.000042774 5 6 -0.000851163 0.001968302 0.002082794 6 6 -0.000169851 -0.001518027 -0.003630096 7 6 0.001628942 0.007293011 0.003026507 8 6 0.001477625 0.001052272 -0.002176431 9 6 0.002672779 -0.003957275 0.002148831 10 6 -0.000773351 -0.000259018 0.000563773 11 6 0.000124612 -0.000252700 -0.000235887 12 6 0.000843249 -0.000067571 -0.000380552 13 6 -0.001100432 -0.000442860 0.000200281 14 6 0.002220823 -0.003137297 -0.001483805 15 1 -0.001450624 0.001071808 -0.000014268 16 1 0.000030784 -0.000013761 0.000064741 17 7 -0.000520504 0.000352890 0.000945277 18 8 0.000599132 -0.000183593 -0.000073445 19 8 -0.000204770 -0.000049306 -0.000508393 20 1 0.000004368 0.000064583 -0.000025308 21 1 -0.000050748 0.000152763 0.000004209 22 1 0.002183157 0.000447568 -0.001442780 23 1 0.000074383 0.000215188 -0.001197175 24 6 -0.000793062 -0.000174768 -0.000737879 25 6 -0.000158535 0.000092830 0.000301989 26 1 -0.000004492 0.000025290 -0.000000365 27 1 -0.000233278 -0.000012191 -0.000104986 28 1 -0.000512574 0.002359710 0.000404753 29 1 0.000040680 -0.000080860 -0.000091190 30 1 -0.000001560 0.000012056 -0.000001981 31 1 0.000028350 0.000002567 0.000005031 32 1 0.000004034 0.000008020 0.000021887 33 8 -0.005421525 -0.007247536 0.003211333 34 1 0.000385552 0.001916159 -0.000659652 ------------------------------------------------------------------- Cartesian Forces: Max 0.007293011 RMS 0.001607048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012610505 RMS 0.002027693 Search for a saddle point. Step number 8 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02923 -0.00720 0.00117 0.00236 0.00394 Eigenvalues --- 0.00641 0.01266 0.01309 0.01489 0.01664 Eigenvalues --- 0.01702 0.01718 0.01770 0.01823 0.01920 Eigenvalues --- 0.01983 0.02123 0.02170 0.02308 0.02333 Eigenvalues --- 0.02361 0.02532 0.02635 0.02790 0.02810 Eigenvalues --- 0.03040 0.03252 0.03648 0.04123 0.07430 Eigenvalues --- 0.08045 0.08520 0.08558 0.09989 0.10883 Eigenvalues --- 0.10905 0.11125 0.11253 0.11379 0.11662 Eigenvalues --- 0.11798 0.12427 0.12555 0.12751 0.13539 Eigenvalues --- 0.16771 0.17362 0.17553 0.17712 0.18272 Eigenvalues --- 0.18507 0.19099 0.19621 0.19919 0.21862 Eigenvalues --- 0.21976 0.22797 0.24191 0.25011 0.26088 Eigenvalues --- 0.27590 0.31244 0.31951 0.32092 0.32882 Eigenvalues --- 0.33054 0.33814 0.34159 0.34736 0.35160 Eigenvalues --- 0.35212 0.35382 0.35483 0.35581 0.35852 Eigenvalues --- 0.36043 0.36478 0.36657 0.37133 0.38204 Eigenvalues --- 0.39035 0.40194 0.40748 0.42612 0.43680 Eigenvalues --- 0.44117 0.44805 0.46092 0.46304 0.48492 Eigenvalues --- 0.48514 0.51855 0.51882 0.52114 0.64402 Eigenvalues --- 2.79498 Eigenvectors required to have negative eigenvalues: R16 R32 D34 D35 D27 1 -0.82143 -0.34186 -0.15338 -0.14449 -0.13090 D24 A55 D23 R14 D37 1 -0.11210 0.10949 0.10414 0.10158 0.10032 RFO step: Lambda0=1.962873208D-03 Lambda=-1.15711924D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.13951564 RMS(Int)= 0.00796446 Iteration 2 RMS(Cart)= 0.02019818 RMS(Int)= 0.00089612 Iteration 3 RMS(Cart)= 0.00051339 RMS(Int)= 0.00087836 Iteration 4 RMS(Cart)= 0.00000177 RMS(Int)= 0.00087836 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69935 -0.00002 0.00000 -0.00084 -0.00084 2.69851 R2 2.05458 0.00000 0.00000 0.00011 0.00011 2.05469 R3 2.06486 0.00000 0.00000 0.00033 0.00033 2.06519 R4 2.06487 -0.00001 0.00000 0.00012 0.00012 2.06499 R5 2.57571 -0.00018 0.00000 0.00204 0.00204 2.57775 R6 2.63954 -0.00065 0.00000 -0.00367 -0.00369 2.63585 R7 2.63970 -0.00033 0.00000 0.00209 0.00208 2.64177 R8 2.62894 0.00018 0.00000 0.00365 0.00365 2.63259 R9 2.04236 0.00008 0.00000 0.00011 0.00011 2.04246 R10 2.64403 -0.00133 0.00000 -0.01129 -0.01127 2.63275 R11 2.03875 -0.00049 0.00000 -0.00025 -0.00025 2.03849 R12 2.78987 0.00340 0.00000 -0.00211 -0.00211 2.78776 R13 2.65516 0.00082 0.00000 0.00419 0.00421 2.65936 R14 2.65458 0.00826 0.00000 -0.03267 -0.03267 2.62191 R15 2.05036 0.00013 0.00000 -0.00863 -0.00803 2.04233 R16 3.89421 -0.00479 0.00000 0.16700 0.16826 4.06247 R17 2.67332 0.00235 0.00000 0.01773 0.01773 2.69105 R18 2.05337 0.00014 0.00000 0.00152 0.00152 2.05489 R19 2.71332 -0.00046 0.00000 -0.00987 -0.00987 2.70345 R20 2.69558 0.00134 0.00000 -0.00078 -0.00077 2.69481 R21 2.58410 0.00045 0.00000 0.00479 0.00479 2.58889 R22 2.04839 -0.00000 0.00000 -0.00010 -0.00010 2.04829 R23 2.66369 -0.00002 0.00000 -0.00784 -0.00785 2.65584 R24 2.04219 -0.00001 0.00000 -0.00012 -0.00012 2.04207 R25 2.65563 0.00056 0.00000 -0.00404 -0.00405 2.65159 R26 2.66186 -0.00039 0.00000 0.01368 0.01368 2.67553 R27 2.59413 -0.00037 0.00000 0.00130 0.00131 2.59544 R28 2.04292 -0.00007 0.00000 -0.00028 -0.00028 2.04263 R29 2.02851 0.00153 0.00000 -0.00251 -0.00251 2.02599 R30 2.36618 0.00061 0.00000 -0.00796 -0.00796 2.35823 R31 2.36630 0.00055 0.00000 -0.00790 -0.00790 2.35840 R32 4.46182 -0.00253 0.00000 0.07638 0.07498 4.53679 R33 2.61578 -0.00002 0.00000 -0.00159 -0.00159 2.61418 R34 2.04923 -0.00014 0.00000 -0.00029 -0.00029 2.04893 R35 2.04711 0.00000 0.00000 0.00020 0.00020 2.04730 R36 1.82337 -0.00026 0.00000 0.00028 0.00028 1.82365 A1 1.84641 0.00001 0.00000 0.00057 0.00057 1.84697 A2 1.93989 -0.00001 0.00000 -0.00043 -0.00043 1.93946 A3 1.93991 -0.00004 0.00000 0.00063 0.00063 1.94054 A4 1.91095 0.00002 0.00000 0.00012 0.00012 1.91107 A5 1.91111 0.00001 0.00000 -0.00020 -0.00020 1.91091 A6 1.91429 0.00001 0.00000 -0.00064 -0.00064 1.91365 A7 2.06673 -0.00010 0.00000 -0.00171 -0.00171 2.06502 A8 2.17496 0.00014 0.00000 0.00136 0.00138 2.17634 A9 2.02826 0.00021 0.00000 0.00057 0.00060 2.02885 A10 2.07995 -0.00035 0.00000 -0.00193 -0.00197 2.07798 A11 2.09407 0.00006 0.00000 0.00080 0.00077 2.09484 A12 2.11088 0.00002 0.00000 0.00159 0.00160 2.11248 A13 2.07822 -0.00008 0.00000 -0.00238 -0.00237 2.07585 A14 2.12687 0.00109 0.00000 0.00323 0.00322 2.13009 A15 2.05793 -0.00068 0.00000 -0.00334 -0.00336 2.05456 A16 2.09796 -0.00043 0.00000 -0.00023 -0.00026 2.09770 A17 2.21073 0.00166 0.00000 0.01176 0.01142 2.22216 A18 2.04086 -0.00149 0.00000 -0.00289 -0.00316 2.03770 A19 2.03158 -0.00016 0.00000 -0.00907 -0.00938 2.02220 A20 2.32082 0.00386 0.00000 -0.03398 -0.03220 2.28862 A21 1.90429 -0.00047 0.00000 0.02402 0.02085 1.92514 A22 1.74692 -0.00918 0.00000 -0.16739 -0.16649 1.58043 A23 1.92503 -0.00335 0.00000 0.05289 0.05149 1.97651 A24 1.80092 0.00764 0.00000 0.13235 0.12804 1.92896 A25 2.33396 0.01261 0.00000 0.02448 0.02398 2.35794 A26 1.94091 -0.00431 0.00000 0.00373 0.00325 1.94416 A27 1.98031 -0.00753 0.00000 -0.01572 -0.01625 1.96405 A28 2.04592 -0.00159 0.00000 -0.01378 -0.01386 2.03205 A29 2.22459 0.00219 0.00000 0.01098 0.01088 2.23547 A30 2.01255 -0.00062 0.00000 0.00247 0.00246 2.01501 A31 2.14464 0.00031 0.00000 0.00034 0.00035 2.14498 A32 2.06255 -0.00026 0.00000 0.00032 0.00030 2.06285 A33 2.07564 -0.00005 0.00000 -0.00041 -0.00043 2.07521 A34 2.08992 0.00014 0.00000 -0.00280 -0.00280 2.08712 A35 2.10828 -0.00006 0.00000 0.00174 0.00174 2.11002 A36 2.08495 -0.00008 0.00000 0.00110 0.00109 2.08605 A37 2.08041 -0.00012 0.00000 0.00426 0.00426 2.08467 A38 2.10152 0.00004 0.00000 -0.00203 -0.00203 2.09949 A39 2.10104 0.00008 0.00000 -0.00218 -0.00218 2.09886 A40 2.10511 -0.00020 0.00000 -0.00179 -0.00177 2.10334 A41 2.07942 0.00010 0.00000 0.00059 0.00057 2.07999 A42 2.09841 0.00010 0.00000 0.00130 0.00129 2.09969 A43 2.13100 0.00047 0.00000 -0.00214 -0.00216 2.12884 A44 2.09537 -0.00059 0.00000 0.00425 0.00416 2.09953 A45 2.05428 0.00014 0.00000 -0.00065 -0.00075 2.05353 A46 2.08144 0.00018 0.00000 -0.00222 -0.00222 2.07922 A47 2.08413 -0.00002 0.00000 -0.00281 -0.00281 2.08132 A48 2.11761 -0.00015 0.00000 0.00503 0.00503 2.12264 A49 2.12882 0.00084 0.00000 0.00275 0.00273 2.13155 A50 2.07926 -0.00021 0.00000 -0.00087 -0.00090 2.07836 A51 2.07505 -0.00064 0.00000 -0.00175 -0.00178 2.07327 A52 2.09525 -0.00018 0.00000 -0.00113 -0.00117 2.09409 A53 2.07861 0.00009 0.00000 0.00081 0.00083 2.07944 A54 2.10931 0.00009 0.00000 0.00033 0.00034 2.10965 A55 1.59592 0.00188 0.00000 0.02004 0.02001 1.61593 A56 1.54591 0.00154 0.00000 0.01562 0.01415 1.56006 D1 3.13460 0.00002 0.00000 -0.00067 -0.00067 3.13393 D2 -1.07582 0.00004 0.00000 -0.00042 -0.00042 -1.07625 D3 1.06163 0.00001 0.00000 -0.00111 -0.00111 1.06052 D4 0.00001 0.00020 0.00000 -0.00649 -0.00649 -0.00648 D5 3.13515 -0.00016 0.00000 -0.00600 -0.00599 3.12916 D6 -3.12732 -0.00010 0.00000 -0.00482 -0.00481 -3.13213 D7 0.02107 0.00017 0.00000 -0.00551 -0.00556 0.01551 D8 0.02090 0.00026 0.00000 -0.00533 -0.00533 0.01557 D9 -3.11389 0.00053 0.00000 -0.00603 -0.00608 -3.11998 D10 3.13787 0.00015 0.00000 0.00457 0.00457 -3.14074 D11 -0.00909 0.00002 0.00000 0.00520 0.00516 -0.00392 D12 -0.00980 -0.00018 0.00000 0.00505 0.00506 -0.00474 D13 3.12642 -0.00031 0.00000 0.00568 0.00565 3.13207 D14 -0.00424 0.00014 0.00000 -0.01271 -0.01278 -0.01702 D15 -3.11452 0.00125 0.00000 -0.00017 -0.00030 -3.11481 D16 3.13068 -0.00012 0.00000 -0.01201 -0.01203 3.11865 D17 0.02041 0.00099 0.00000 0.00053 0.00045 0.02086 D18 3.11348 0.00086 0.00000 -0.01813 -0.01836 3.09512 D19 -0.02273 -0.00058 0.00000 0.02975 0.02972 0.00700 D20 -0.06014 -0.00028 0.00000 -0.03100 -0.03120 -0.09134 D21 3.08684 -0.00172 0.00000 0.01688 0.01688 3.10373 D22 -0.84857 -0.00486 0.00000 0.09108 0.08911 -0.75946 D23 2.89456 -0.00341 0.00000 -0.02045 -0.02116 2.87340 D24 1.22567 -0.00096 0.00000 0.07653 0.07930 1.30497 D25 2.28765 -0.00343 0.00000 0.04344 0.04141 2.32907 D26 -0.25240 -0.00199 0.00000 -0.06809 -0.06886 -0.32126 D27 -1.92129 0.00047 0.00000 0.02889 0.03160 -1.88969 D28 0.03419 0.00067 0.00000 -0.03008 -0.03002 0.00417 D29 -3.11830 0.00053 0.00000 -0.01584 -0.01573 -3.13403 D30 -3.10258 -0.00062 0.00000 0.01273 0.01241 -3.09017 D31 0.02812 -0.00076 0.00000 0.02697 0.02670 0.05482 D32 0.66362 -0.00423 0.00000 -0.22138 -0.22261 0.44101 D33 -2.75418 -0.00236 0.00000 -0.16424 -0.16522 -2.91940 D34 -3.08464 -0.00494 0.00000 -0.11642 -0.11834 3.08020 D35 -0.21925 -0.00308 0.00000 -0.05929 -0.06095 -0.28020 D36 -1.38993 -0.00179 0.00000 -0.09008 -0.08732 -1.47725 D37 1.47546 0.00007 0.00000 -0.03295 -0.02993 1.44553 D38 -2.89905 -0.00142 0.00000 -0.00699 -0.00194 -2.90099 D39 -0.47594 0.00204 0.00000 -0.06880 -0.07049 -0.54643 D40 2.73781 0.00130 0.00000 0.13860 0.13844 2.87624 D41 -0.42175 0.00014 0.00000 0.11583 0.11570 -0.30605 D42 -0.12296 -0.00105 0.00000 0.07807 0.07821 -0.04475 D43 3.00067 -0.00221 0.00000 0.05531 0.05547 3.05614 D44 -3.08685 -0.00076 0.00000 -0.02535 -0.02519 -3.11204 D45 0.02582 -0.00076 0.00000 -0.01497 -0.01484 0.01099 D46 0.07052 0.00023 0.00000 -0.00547 -0.00549 0.06503 D47 -3.09999 0.00022 0.00000 0.00491 0.00487 -3.09513 D48 3.09433 0.00103 0.00000 0.02769 0.02783 3.12216 D49 -0.12551 0.00121 0.00000 0.05009 0.05024 -0.07527 D50 -0.06493 -0.00012 0.00000 0.00515 0.00513 -0.05980 D51 2.99841 0.00006 0.00000 0.02755 0.02754 3.02595 D52 -0.02181 -0.00019 0.00000 0.00309 0.00311 -0.01869 D53 3.11157 -0.00012 0.00000 0.00982 0.00982 3.12139 D54 -3.13428 -0.00018 0.00000 -0.00738 -0.00732 3.14158 D55 -0.00090 -0.00011 0.00000 -0.00065 -0.00062 -0.00152 D56 -0.03595 -0.00001 0.00000 -0.00008 -0.00009 -0.03603 D57 3.12767 0.00005 0.00000 -0.00234 -0.00235 3.12532 D58 3.11375 -0.00009 0.00000 -0.00672 -0.00671 3.10705 D59 -0.00582 -0.00002 0.00000 -0.00899 -0.00897 -0.01479 D60 0.04114 0.00011 0.00000 -0.00029 -0.00029 0.04085 D61 -3.07641 0.00003 0.00000 -0.00507 -0.00504 -3.08145 D62 -3.12247 0.00005 0.00000 0.00198 0.00197 -3.12049 D63 0.04316 -0.00003 0.00000 -0.00280 -0.00277 0.04039 D64 0.00857 0.00001 0.00000 0.01396 0.01396 0.02253 D65 -3.13293 -0.00002 0.00000 0.01417 0.01416 -3.11877 D66 -3.11074 0.00008 0.00000 0.01159 0.01159 -3.09914 D67 0.03094 0.00004 0.00000 0.01180 0.01180 0.04275 D68 0.01162 -0.00004 0.00000 -0.00247 -0.00244 0.00917 D69 -3.05348 -0.00018 0.00000 -0.02459 -0.02450 -3.07799 D70 3.12891 0.00004 0.00000 0.00235 0.00235 3.13126 D71 0.06381 -0.00010 0.00000 -0.01977 -0.01971 0.04410 D72 1.67383 0.00104 0.00000 0.01578 0.01880 1.69263 D73 -0.01848 -0.00032 0.00000 0.01329 0.01323 -0.00524 D74 3.12858 -0.00018 0.00000 0.01264 0.01263 3.14121 D75 3.13398 -0.00018 0.00000 -0.00092 -0.00102 3.13296 D76 -0.00215 -0.00005 0.00000 -0.00157 -0.00163 -0.00377 Item Value Threshold Converged? Maximum Force 0.012611 0.000450 NO RMS Force 0.002028 0.000300 NO Maximum Displacement 0.734192 0.001800 NO RMS Displacement 0.148889 0.001200 NO Predicted change in Energy=-4.064164D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870028 0.174199 0.577962 2 8 0 -0.578696 0.040946 1.969553 3 6 0 0.726764 0.076147 2.363596 4 6 0 1.812628 0.226762 1.501172 5 6 0 3.109812 0.238393 2.009037 6 6 0 3.370840 0.122959 3.372680 7 6 0 4.690818 0.066965 4.029030 8 6 0 5.845543 -0.627656 3.698663 9 6 0 6.397896 -1.151962 2.495375 10 6 0 7.780914 -1.515701 2.535186 11 6 0 8.454382 -2.000920 1.445301 12 6 0 7.771318 -2.177897 0.229867 13 6 0 6.398445 -1.895802 0.162805 14 6 0 5.733045 -1.404823 1.259411 15 1 0 4.673804 -1.261773 1.175952 16 1 0 5.865683 -2.086603 -0.758137 17 7 0 8.457177 -2.659708 -0.911201 18 8 0 9.667787 -2.947199 -0.815922 19 8 0 7.837345 -2.786256 -1.986995 20 1 0 9.504495 -2.248305 1.506872 21 1 0 8.318540 -1.383560 3.467042 22 1 0 6.562409 -0.617043 4.516240 23 1 0 4.590017 0.246823 5.089935 24 6 0 2.256865 -0.015822 4.221339 25 6 0 0.961497 -0.042762 3.736575 26 1 0 0.118573 -0.150855 4.408527 27 1 0 2.416218 -0.101485 5.290387 28 1 0 3.920297 0.382417 1.311888 29 1 0 1.666851 0.341362 0.436372 30 1 0 -1.952226 0.110647 0.494197 31 1 0 -0.530670 1.139962 0.195264 32 1 0 -0.411683 -0.631731 -0.000388 33 8 0 4.962280 2.175457 3.709544 34 1 0 5.903387 2.130316 3.918291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427990 0.000000 3 C 2.397467 1.364088 0.000000 4 C 2.837555 2.443837 1.394833 0.000000 5 C 4.229801 3.694000 2.414737 1.393107 0.000000 6 C 5.079177 4.192175 2.830474 2.437487 1.393192 7 C 6.545562 5.657730 4.299707 3.834003 2.570864 8 C 7.448532 6.686382 5.336632 4.671552 3.330030 9 C 7.632685 7.097348 5.804081 4.890195 3.602930 10 C 9.029135 8.522100 7.233565 6.302841 5.017258 11 C 9.613950 9.275805 8.054412 7.005611 5.822091 12 C 8.962499 8.813201 7.698004 6.550160 5.543785 13 C 7.568881 7.462964 6.395313 5.227449 4.333413 14 C 6.823361 6.514034 5.336230 4.253257 3.184879 15 H 5.757923 5.469519 4.333550 3.241580 2.321767 16 H 7.229535 7.314149 6.389928 5.184920 4.545072 17 N 9.861307 9.860998 8.829976 7.635528 6.746932 18 O 11.078428 11.030789 9.959510 8.783307 7.818915 19 O 9.547860 9.719933 8.813702 7.585698 6.889582 20 H 10.694022 10.350144 9.120614 8.080273 6.879521 21 H 9.757211 9.134139 7.809187 6.984603 5.646889 22 H 8.448503 7.610121 6.258525 5.688854 4.351812 23 H 7.083450 6.041090 4.731467 4.538008 3.418042 24 C 4.804973 3.621350 2.408501 2.766858 2.384623 25 C 3.657648 2.345542 1.397966 2.407092 2.771045 26 H 3.969411 2.543928 2.145500 3.386020 3.854423 27 H 5.751727 4.474119 3.384068 3.851002 3.371031 28 H 4.850692 4.559613 3.376173 2.121869 1.078724 29 H 2.546319 2.735575 2.160623 1.080825 2.136823 30 H 1.087294 2.016957 3.266929 3.898923 5.285384 31 H 1.092849 2.087640 2.722959 2.833792 4.166018 32 H 1.092744 2.088313 2.717641 2.817668 4.146786 33 O 6.915754 6.187579 4.915107 4.312149 3.174206 34 H 7.801496 7.083816 5.782224 5.118622 3.876685 6 7 8 9 10 6 C 0.000000 7 C 1.475219 0.000000 8 C 2.606500 1.387455 0.000000 9 C 3.399728 2.598460 1.424040 0.000000 10 C 4.778635 3.779563 2.426513 1.430605 0.000000 11 C 5.836783 5.011608 3.710732 2.460187 1.369979 12 C 5.876684 5.381685 4.259625 2.841014 2.398560 13 C 4.852328 4.660058 3.796865 2.448302 2.771983 14 C 3.518528 3.305025 2.562537 1.426034 2.415298 15 H 2.905308 3.147362 2.852919 2.173805 3.400901 16 H 5.307546 5.379138 4.689562 3.426681 3.852274 17 N 7.208723 6.784253 5.674567 4.256606 3.693733 18 O 8.162217 7.571589 6.353842 4.987961 4.103583 19 O 7.559055 7.364378 6.399494 4.983430 4.697617 20 H 6.835631 5.907050 4.562716 3.439486 2.136555 21 H 5.172836 3.947179 2.596296 2.164866 1.083908 22 H 3.470078 2.051363 1.087402 2.096926 2.493375 23 H 2.109668 1.080754 2.068018 3.457855 4.451411 24 C 1.407275 2.442941 3.677790 4.627948 5.967233 25 C 2.442298 3.742380 4.919090 5.685537 7.079360 26 H 3.424207 4.593135 5.790460 6.640200 8.005229 27 H 2.153899 2.606377 3.817160 4.976882 6.194442 28 H 2.148508 2.841843 3.228546 3.145386 4.472546 29 H 3.401938 4.703920 5.389156 5.371433 6.725732 30 H 6.051516 7.525090 8.462794 8.678907 10.076937 31 H 5.133425 6.566051 7.486947 7.651696 9.033838 32 H 5.123927 6.539106 7.268829 7.271165 8.621438 33 O 2.618952 2.149768 2.939000 3.821900 4.790456 34 H 3.277341 2.395831 2.767309 3.611451 4.327995 11 12 13 14 15 11 C 0.000000 12 C 1.405410 0.000000 13 C 2.425432 1.403160 0.000000 14 C 2.792053 2.410842 1.373448 0.000000 15 H 3.861561 3.365851 2.098296 1.072110 0.000000 16 H 3.400565 2.148472 1.080914 2.133756 2.416944 17 N 2.446857 1.415832 2.444467 3.702321 4.541403 18 O 2.735128 2.298280 3.570986 4.708303 5.634544 19 O 3.574653 2.299769 2.735869 4.107990 4.726126 20 H 1.080614 2.153972 3.402693 3.872535 4.941490 21 H 2.118259 3.377828 3.855792 3.399833 4.306741 22 H 3.863333 4.719187 4.540320 3.451866 3.891019 23 H 5.767930 6.294458 5.669027 4.325201 4.195491 24 C 7.075041 7.142521 6.095794 4.773487 4.082692 25 C 8.076363 7.951696 6.765057 5.546100 4.671617 26 H 9.038205 8.951794 7.778675 6.558328 5.695069 27 H 7.406211 7.654897 6.735711 5.380410 4.834412 28 H 5.124062 4.749352 3.556949 2.546181 1.813729 29 H 7.250848 6.607105 5.240966 4.501166 3.486946 30 H 10.661181 9.992728 8.594729 7.870552 6.800926 31 H 9.599942 8.940493 7.565022 6.844156 5.815208 32 H 9.086903 8.330976 6.928373 6.320004 5.257653 33 O 5.896075 6.241037 5.587225 4.406319 4.279820 34 H 5.448887 5.971126 5.527964 4.426723 4.531950 16 17 18 19 20 16 H 0.000000 17 N 2.658519 0.000000 18 O 3.898713 1.247920 0.000000 19 O 2.426326 1.248014 2.178952 0.000000 20 H 4.289215 2.667058 2.431149 3.908437 0.000000 21 H 4.935880 4.562541 4.754914 5.652045 2.448783 22 H 5.519428 6.100799 6.595829 6.973020 4.513666 23 H 6.424340 7.708208 8.418115 8.356293 6.573895 24 C 6.488981 8.472129 9.428082 8.795480 8.054840 25 C 6.959221 9.199753 10.245022 9.357526 9.100484 26 H 7.966857 10.204223 11.238412 10.364723 10.045617 27 H 7.240452 9.027590 9.897998 9.463451 8.316699 28 H 3.763720 5.897451 6.974780 6.022157 6.175919 29 H 4.995203 7.545257 8.740587 7.330055 8.323521 30 H 8.216808 10.863042 12.086833 10.506382 11.740809 31 H 7.227242 9.820548 11.033400 9.497428 10.672638 32 H 6.488155 9.143247 10.374113 8.754145 10.159514 33 O 6.240310 7.546152 8.298388 8.083016 6.712164 34 H 6.297048 7.265684 7.897129 7.923716 6.160783 21 22 23 24 25 21 H 0.000000 22 H 2.184574 0.000000 23 H 4.381074 2.228389 0.000000 24 C 6.259678 4.357308 2.503406 0.000000 25 C 7.483079 5.684003 3.883504 1.383366 0.000000 26 H 8.345383 6.461575 4.540515 2.150713 1.083386 27 H 6.309177 4.249235 2.210634 1.084249 2.129318 28 H 5.206524 4.271715 3.839342 3.374982 3.848946 29 H 7.510345 6.444405 5.496316 3.847294 3.396529 30 H 10.796253 9.444859 7.996268 5.623525 4.361918 31 H 9.766331 8.489386 7.139814 5.031448 4.020731 32 H 9.423646 8.308917 7.190289 5.032243 4.024599 33 O 4.897948 3.318016 2.400768 3.518936 4.574658 34 H 4.287648 2.887878 2.577835 4.242036 5.401626 26 27 28 29 30 26 H 0.000000 27 H 2.461562 0.000000 28 H 4.932206 4.280756 0.000000 29 H 4.291556 4.931443 2.417899 0.000000 30 H 4.436054 6.490897 5.935403 3.626884 0.000000 31 H 4.454134 6.015449 4.651004 2.350531 1.780356 32 H 4.466648 6.022499 4.638601 2.336230 1.780171 33 O 5.418653 3.763770 3.170091 4.993738 7.900145 34 H 6.237639 4.361643 3.712295 5.768219 8.804211 31 32 33 34 31 H 0.000000 32 H 1.786430 0.000000 33 O 6.602645 7.107980 0.000000 34 H 7.499255 7.928749 0.965036 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 4.953714 -2.936597 0.284628 2 8 0 5.068375 -1.655064 -0.334794 3 6 0 4.024769 -0.784400 -0.218320 4 6 0 2.837024 -1.055053 0.461066 5 6 0 1.827620 -0.096146 0.509548 6 6 0 1.966778 1.154508 -0.088351 7 6 0 0.960058 2.230741 -0.155489 8 6 0 -0.398529 2.193403 -0.434553 9 6 0 -1.424236 1.211685 -0.324790 10 6 0 -2.771229 1.685729 -0.411534 11 6 0 -3.859215 0.862200 -0.289346 12 6 0 -3.667502 -0.515911 -0.091275 13 6 0 -2.363828 -1.034188 -0.065177 14 6 0 -1.279237 -0.199891 -0.183370 15 1 0 -0.306689 -0.649776 -0.217654 16 1 0 -2.222957 -2.101547 0.031134 17 7 0 -4.780951 -1.377848 0.056631 18 8 0 -5.931992 -0.901197 -0.015570 19 8 0 -4.587976 -2.594599 0.256169 20 1 0 -4.863368 1.257994 -0.341801 21 1 0 -2.931863 2.746770 -0.564001 22 1 0 -0.793379 3.189913 -0.617592 23 1 0 1.427335 3.164442 -0.434565 24 6 0 3.179417 1.405638 -0.756830 25 6 0 4.189269 0.462851 -0.827922 26 1 0 5.114837 0.677763 -1.348365 27 1 0 3.330757 2.369578 -1.229599 28 1 0 0.935064 -0.334933 1.066299 29 1 0 2.683973 -2.001184 0.960660 30 1 0 5.881022 -3.458232 0.060563 31 1 0 4.840961 -2.841938 1.367515 32 1 0 4.110987 -3.499059 -0.124686 33 8 0 1.291215 2.698169 1.916551 34 1 0 0.493751 3.239268 1.967113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5880745 0.1451249 0.1222355 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1407.8245335527 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.04D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.92D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999924 0.007328 -0.004657 0.008732 Ang= 1.41 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21870000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1981 1895. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 4.90D-15 for 2230 2024. Error on total polarization charges = 0.02554 SCF Done: E(RB3LYP) = -935.934039224 A.U. after 17 cycles NFock= 17 Conv=0.13D-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 0.000054142 0.000018912 0.000229018 2 8 -0.000547092 -0.000009773 -0.000276668 3 6 0.000255229 -0.000069034 0.001014906 4 6 0.000502129 0.000303955 -0.000048793 5 6 -0.001652966 0.004679811 -0.001162995 6 6 -0.004114694 -0.010768985 0.005086063 7 6 -0.008914190 0.003049973 -0.008086863 8 6 0.004830860 0.007113613 0.001702424 9 6 0.002221312 -0.004137982 -0.000115261 10 6 -0.000063399 0.000676036 0.000019375 11 6 0.000436433 -0.000498237 -0.000547238 12 6 -0.000581158 0.000282478 0.000821439 13 6 0.000569921 -0.000867287 -0.000805720 14 6 0.003094442 -0.002989834 0.001523862 15 1 -0.001193856 -0.000280182 0.000124800 16 1 -0.000067953 0.000231551 0.000010900 17 7 0.000479929 -0.000469883 -0.000750783 18 8 0.000060251 0.000092873 0.000126741 19 8 -0.000184056 0.000019246 0.000159179 20 1 0.000058229 0.000281164 0.000081653 21 1 0.000091536 0.000158405 -0.000267036 22 1 0.000764401 -0.001676939 -0.000696483 23 1 0.002107630 0.001188048 0.000704968 24 6 -0.000257319 0.001593661 -0.001257403 25 6 -0.000937539 0.000178153 -0.000736782 26 1 -0.000075777 -0.000077338 -0.000048188 27 1 -0.000104779 -0.000169674 0.000087988 28 1 -0.001005723 0.003287515 0.000766547 29 1 -0.000059379 -0.000141540 -0.000117006 30 1 -0.000021334 0.000022543 -0.000027171 31 1 0.000042651 -0.000031654 -0.000055827 32 1 -0.000021701 -0.000027994 -0.000025456 33 8 0.003540031 -0.003036372 0.002498386 34 1 0.000693791 0.002074770 0.000067424 ------------------------------------------------------------------- Cartesian Forces: Max 0.010768985 RMS 0.002276492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016562538 RMS 0.002658568 Search for a saddle point. Step number 9 out of a maximum of 178 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 --- -0.03513 0.00062 0.00175 0.00393 0.00513 Eigenvalues --- 0.00648 0.01266 0.01317 0.01489 0.01688 Eigenvalues --- 0.01705 0.01731 0.01776 0.01892 0.01951 Eigenvalues --- 0.01997 0.02163 0.02208 0.02307 0.02334 Eigenvalues --- 0.02445 0.02533 0.02642 0.02796 0.02813 Eigenvalues --- 0.03041 0.03242 0.03739 0.05739 0.07504 Eigenvalues --- 0.08415 0.08520 0.08559 0.10117 0.10883 Eigenvalues --- 0.10906 0.11130 0.11253 0.11379 0.11679 Eigenvalues --- 0.11798 0.12433 0.12555 0.12754 0.13616 Eigenvalues --- 0.16808 0.17362 0.17555 0.17715 0.18272 Eigenvalues --- 0.18506 0.19100 0.19618 0.19922 0.21863 Eigenvalues --- 0.21976 0.22819 0.24182 0.25009 0.26117 Eigenvalues --- 0.27598 0.31253 0.31952 0.32097 0.32882 Eigenvalues --- 0.33054 0.33816 0.34160 0.34749 0.35164 Eigenvalues --- 0.35294 0.35384 0.35501 0.35584 0.35852 Eigenvalues --- 0.36046 0.36478 0.36657 0.37134 0.38209 Eigenvalues --- 0.39037 0.40195 0.40749 0.42616 0.43683 Eigenvalues --- 0.44119 0.44806 0.46093 0.46317 0.48494 Eigenvalues --- 0.48518 0.51855 0.51884 0.52118 0.64402 Eigenvalues --- 2.81022 Eigenvectors required to have negative eigenvalues: R16 R32 D36 D37 D35 1 0.82065 0.33334 -0.16341 -0.13919 0.12519 D27 D23 D32 D25 D24 1 0.11575 -0.11117 -0.10658 0.10584 0.10440 RFO step: Lambda0=1.714005643D-05 Lambda=-4.59795180D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12656519 RMS(Int)= 0.00389919 Iteration 2 RMS(Cart)= 0.01678244 RMS(Int)= 0.00036934 Iteration 3 RMS(Cart)= 0.00008965 RMS(Int)= 0.00036792 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00036792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69851 -0.00014 0.00000 0.00046 0.00046 2.69897 R2 2.05469 0.00002 0.00000 -0.00004 -0.00004 2.05465 R3 2.06519 0.00000 0.00000 -0.00020 -0.00020 2.06498 R4 2.06499 0.00002 0.00000 -0.00017 -0.00017 2.06482 R5 2.57775 0.00052 0.00000 -0.00113 -0.00113 2.57662 R6 2.63585 -0.00001 0.00000 0.00598 0.00596 2.64182 R7 2.64177 -0.00107 0.00000 -0.00258 -0.00262 2.63915 R8 2.63259 -0.00011 0.00000 -0.00547 -0.00546 2.62714 R9 2.04246 0.00011 0.00000 -0.00006 -0.00006 2.04241 R10 2.63275 0.00189 0.00000 0.01473 0.01477 2.64752 R11 2.03849 -0.00081 0.00000 0.00357 0.00357 2.04206 R12 2.78776 0.00553 0.00000 -0.00605 -0.00605 2.78171 R13 2.65936 0.00049 0.00000 -0.00813 -0.00810 2.65126 R14 2.62191 0.00946 0.00000 0.00963 0.00963 2.63154 R15 2.04233 0.00083 0.00000 0.00327 0.00368 2.04601 R16 4.06247 -0.00057 0.00000 -0.02900 -0.02823 4.03424 R17 2.69105 0.00436 0.00000 -0.00150 -0.00150 2.68955 R18 2.05489 -0.00004 0.00000 -0.00186 -0.00186 2.05303 R19 2.70345 0.00060 0.00000 0.01105 0.01104 2.71449 R20 2.69481 -0.00083 0.00000 -0.00424 -0.00424 2.69057 R21 2.58889 0.00047 0.00000 -0.00375 -0.00376 2.58513 R22 2.04829 -0.00017 0.00000 -0.00016 -0.00016 2.04813 R23 2.65584 -0.00051 0.00000 0.00336 0.00336 2.65920 R24 2.04207 -0.00000 0.00000 0.00007 0.00007 2.04214 R25 2.65159 -0.00048 0.00000 -0.00060 -0.00059 2.65100 R26 2.67553 0.00067 0.00000 -0.00529 -0.00529 2.67024 R27 2.59544 0.00097 0.00000 0.00100 0.00101 2.59645 R28 2.04263 -0.00002 0.00000 0.00013 0.00013 2.04276 R29 2.02599 0.00113 0.00000 -0.00220 -0.00220 2.02380 R30 2.35823 0.00005 0.00000 0.00358 0.00358 2.36181 R31 2.35840 -0.00005 0.00000 0.00367 0.00367 2.36208 R32 4.53679 -0.00026 0.00000 -0.09313 -0.09402 4.44277 R33 2.61418 0.00091 0.00000 0.00385 0.00384 2.61802 R34 2.04893 0.00009 0.00000 0.00060 0.00060 2.04953 R35 2.04730 0.00004 0.00000 -0.00028 -0.00028 2.04702 R36 1.82365 0.00059 0.00000 0.00167 0.00167 1.82533 A1 1.84697 0.00003 0.00000 -0.00044 -0.00044 1.84653 A2 1.93946 0.00006 0.00000 0.00017 0.00017 1.93963 A3 1.94054 -0.00000 0.00000 -0.00000 -0.00000 1.94054 A4 1.91107 -0.00001 0.00000 0.00010 0.00010 1.91117 A5 1.91091 -0.00003 0.00000 -0.00018 -0.00018 1.91073 A6 1.91365 -0.00005 0.00000 0.00033 0.00033 1.91398 A7 2.06502 -0.00008 0.00000 0.00177 0.00177 2.06678 A8 2.17634 0.00010 0.00000 -0.00309 -0.00308 2.17326 A9 2.02885 0.00016 0.00000 -0.00113 -0.00112 2.02773 A10 2.07798 -0.00026 0.00000 0.00421 0.00419 2.08216 A11 2.09484 0.00024 0.00000 -0.00192 -0.00189 2.09294 A12 2.11248 -0.00018 0.00000 -0.00134 -0.00135 2.11113 A13 2.07585 -0.00006 0.00000 0.00327 0.00326 2.07911 A14 2.13009 0.00092 0.00000 -0.00559 -0.00555 2.12455 A15 2.05456 -0.00071 0.00000 0.01071 0.01062 2.06518 A16 2.09770 -0.00027 0.00000 -0.00441 -0.00452 2.09318 A17 2.22216 0.00202 0.00000 -0.04007 -0.04034 2.18182 A18 2.03770 -0.00218 0.00000 0.00772 0.00763 2.04532 A19 2.02220 0.00028 0.00000 0.03401 0.03377 2.05597 A20 2.28862 0.01252 0.00000 -0.00453 -0.00354 2.28507 A21 1.92514 -0.00399 0.00000 0.00986 0.01019 1.93533 A22 1.58043 0.00114 0.00000 0.10161 0.10175 1.68219 A23 1.97651 -0.00749 0.00000 0.00569 0.00403 1.98054 A24 1.92896 -0.00492 0.00000 -0.08962 -0.09007 1.83889 A25 2.35794 0.01656 0.00000 0.00343 0.00251 2.36045 A26 1.94416 -0.00678 0.00000 0.02119 0.02031 1.96447 A27 1.96405 -0.00913 0.00000 -0.01097 -0.01192 1.95213 A28 2.03205 -0.00269 0.00000 -0.01288 -0.01285 2.01920 A29 2.23547 0.00417 0.00000 0.02035 0.02038 2.25585 A30 2.01501 -0.00151 0.00000 -0.00746 -0.00751 2.00750 A31 2.14498 0.00098 0.00000 0.00579 0.00572 2.15070 A32 2.06285 -0.00035 0.00000 -0.00161 -0.00159 2.06126 A33 2.07521 -0.00063 0.00000 -0.00405 -0.00403 2.07118 A34 2.08712 -0.00013 0.00000 -0.00029 -0.00034 2.08678 A35 2.11002 -0.00009 0.00000 -0.00114 -0.00111 2.10890 A36 2.08605 0.00022 0.00000 0.00143 0.00145 2.08750 A37 2.08467 -0.00030 0.00000 -0.00413 -0.00417 2.08050 A38 2.09949 0.00016 0.00000 0.00218 0.00218 2.10167 A39 2.09886 0.00014 0.00000 0.00209 0.00210 2.10096 A40 2.10334 0.00001 0.00000 0.00413 0.00411 2.10745 A41 2.07999 0.00013 0.00000 -0.00047 -0.00046 2.07953 A42 2.09969 -0.00014 0.00000 -0.00358 -0.00357 2.09612 A43 2.12884 0.00095 0.00000 0.00369 0.00361 2.13245 A44 2.09953 -0.00054 0.00000 0.00310 0.00306 2.10258 A45 2.05353 -0.00042 0.00000 -0.00589 -0.00592 2.04761 A46 2.07922 -0.00004 0.00000 0.00021 0.00021 2.07943 A47 2.08132 -0.00025 0.00000 0.00137 0.00137 2.08269 A48 2.12264 0.00029 0.00000 -0.00158 -0.00158 2.12106 A49 2.13155 0.00114 0.00000 -0.00511 -0.00506 2.12650 A50 2.07836 -0.00044 0.00000 0.00240 0.00237 2.08073 A51 2.07327 -0.00070 0.00000 0.00271 0.00268 2.07595 A52 2.09409 0.00012 0.00000 0.00070 0.00068 2.09477 A53 2.07944 -0.00015 0.00000 -0.00032 -0.00032 2.07912 A54 2.10965 0.00002 0.00000 -0.00038 -0.00038 2.10927 A55 1.61593 0.00192 0.00000 0.10086 0.10123 1.71716 A56 1.56006 0.00087 0.00000 0.04350 0.04399 1.60405 D1 3.13393 0.00006 0.00000 0.00345 0.00345 3.13737 D2 -1.07625 0.00009 0.00000 0.00340 0.00340 -1.07285 D3 1.06052 0.00007 0.00000 0.00394 0.00394 1.06446 D4 -0.00648 0.00035 0.00000 -0.00028 -0.00028 -0.00676 D5 3.12916 -0.00016 0.00000 -0.00204 -0.00204 3.12712 D6 -3.13213 -0.00005 0.00000 -0.00491 -0.00484 -3.13697 D7 0.01551 0.00033 0.00000 -0.00744 -0.00752 0.00800 D8 0.01557 0.00047 0.00000 -0.00308 -0.00301 0.01255 D9 -3.11998 0.00086 0.00000 -0.00561 -0.00569 -3.12566 D10 -3.14074 0.00011 0.00000 0.00660 0.00667 -3.13407 D11 -0.00392 0.00001 0.00000 0.00394 0.00386 -0.00006 D12 -0.00474 -0.00037 0.00000 0.00492 0.00499 0.00024 D13 3.13207 -0.00047 0.00000 0.00226 0.00217 3.13425 D14 -0.01702 0.00043 0.00000 0.00208 0.00196 -0.01506 D15 -3.11481 0.00182 0.00000 -0.01627 -0.01662 -3.13144 D16 3.11865 0.00005 0.00000 0.00454 0.00458 3.12322 D17 0.02086 0.00144 0.00000 -0.01381 -0.01401 0.00685 D18 3.09512 0.00141 0.00000 0.03814 0.03745 3.13256 D19 0.00700 -0.00137 0.00000 -0.00257 -0.00259 0.00441 D20 -0.09134 -0.00002 0.00000 0.05730 0.05669 -0.03465 D21 3.10373 -0.00281 0.00000 0.01659 0.01666 3.12039 D22 -0.75946 -0.00493 0.00000 -0.08319 -0.08338 -0.84284 D23 2.87340 -0.00440 0.00000 -0.11300 -0.11265 2.76075 D24 1.30497 -0.00472 0.00000 -0.11063 -0.11053 1.19444 D25 2.32907 -0.00223 0.00000 -0.04346 -0.04383 2.28524 D26 -0.32126 -0.00170 0.00000 -0.07327 -0.07310 -0.39436 D27 -1.88969 -0.00202 0.00000 -0.07090 -0.07098 -1.96066 D28 0.00417 0.00149 0.00000 0.00443 0.00458 0.00875 D29 -3.13403 0.00101 0.00000 0.00469 0.00498 -3.12905 D30 -3.09017 -0.00104 0.00000 -0.02931 -0.03023 -3.12040 D31 0.05482 -0.00152 0.00000 -0.02906 -0.02983 0.02499 D32 0.44101 -0.00224 0.00000 -0.13773 -0.13812 0.30289 D33 -2.91940 0.00004 0.00000 -0.05179 -0.05168 -2.97108 D34 3.08020 -0.00182 0.00000 -0.10646 -0.10701 2.97320 D35 -0.28020 0.00045 0.00000 -0.02051 -0.02057 -0.30077 D36 -1.47725 -0.00767 0.00000 -0.19229 -0.19209 -1.66934 D37 1.44553 -0.00539 0.00000 -0.10635 -0.10566 1.33987 D38 -2.90099 -0.00581 0.00000 -0.09221 -0.09161 -2.99260 D39 -0.54643 0.00712 0.00000 -0.07733 -0.07975 -0.62618 D40 2.87624 -0.00092 0.00000 0.15220 0.15188 3.02813 D41 -0.30605 -0.00196 0.00000 0.15251 0.15218 -0.15388 D42 -0.04475 -0.00347 0.00000 0.06265 0.06299 0.01824 D43 3.05614 -0.00451 0.00000 0.06296 0.06328 3.11942 D44 -3.11204 -0.00047 0.00000 -0.02281 -0.02281 -3.13486 D45 0.01099 -0.00066 0.00000 -0.01494 -0.01494 -0.00395 D46 0.06503 0.00029 0.00000 -0.02377 -0.02376 0.04127 D47 -3.09513 0.00010 0.00000 -0.01591 -0.01589 -3.11101 D48 3.12216 0.00088 0.00000 0.02179 0.02177 -3.13926 D49 -0.07527 0.00051 0.00000 0.04110 0.04111 -0.03416 D50 -0.05980 -0.00017 0.00000 0.02198 0.02195 -0.03785 D51 3.02595 -0.00054 0.00000 0.04129 0.04129 3.06724 D52 -0.01869 -0.00026 0.00000 0.00708 0.00710 -0.01159 D53 3.12139 -0.00025 0.00000 0.00887 0.00887 3.13026 D54 3.14158 -0.00007 0.00000 -0.00086 -0.00084 3.14075 D55 -0.00152 -0.00006 0.00000 0.00093 0.00093 -0.00059 D56 -0.03603 0.00005 0.00000 0.01252 0.01251 -0.02352 D57 3.12532 0.00012 0.00000 0.00408 0.00407 3.12939 D58 3.10705 0.00004 0.00000 0.01076 0.01077 3.11781 D59 -0.01479 0.00010 0.00000 0.00232 0.00232 -0.01246 D60 0.04085 0.00006 0.00000 -0.01415 -0.01417 0.02669 D61 -3.08145 0.00008 0.00000 -0.01917 -0.01920 -3.10065 D62 -3.12049 -0.00001 0.00000 -0.00571 -0.00572 -3.12622 D63 0.04039 0.00001 0.00000 -0.01073 -0.01076 0.02963 D64 0.02253 -0.00011 0.00000 0.01856 0.01858 0.04110 D65 -3.11877 -0.00010 0.00000 0.01862 0.01864 -3.10013 D66 -3.09914 -0.00004 0.00000 0.01012 0.01011 -3.08904 D67 0.04275 -0.00003 0.00000 0.01018 0.01017 0.05291 D68 0.00917 0.00005 0.00000 -0.00362 -0.00368 0.00549 D69 -3.07799 0.00041 0.00000 -0.02271 -0.02271 -3.10069 D70 3.13126 0.00004 0.00000 0.00149 0.00144 3.13269 D71 0.04410 0.00040 0.00000 -0.01760 -0.01759 0.02651 D72 1.69263 0.00248 0.00000 0.13570 0.13390 1.82653 D73 -0.00524 -0.00064 0.00000 -0.00571 -0.00588 -0.01112 D74 3.14121 -0.00054 0.00000 -0.00301 -0.00301 3.13819 D75 3.13296 -0.00017 0.00000 -0.00596 -0.00628 3.12668 D76 -0.00377 -0.00006 0.00000 -0.00326 -0.00342 -0.00719 Item Value Threshold Converged? Maximum Force 0.016563 0.000450 NO RMS Force 0.002659 0.000300 NO Maximum Displacement 0.580034 0.001800 NO RMS Displacement 0.124029 0.001200 NO Predicted change in Energy=-2.917448D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836964 0.181036 0.547578 2 8 0 -0.551672 -0.070199 1.924291 3 6 0 0.744054 0.003342 2.342371 4 6 0 1.828510 0.302492 1.512409 5 6 0 3.113918 0.346981 2.040101 6 6 0 3.360609 0.115799 3.399704 7 6 0 4.689845 0.134178 4.031869 8 6 0 5.885445 -0.475144 3.659762 9 6 0 6.395049 -1.054698 2.463912 10 6 0 7.775757 -1.449102 2.502273 11 6 0 8.423842 -2.013860 1.438114 12 6 0 7.722435 -2.242636 0.239836 13 6 0 6.360913 -1.911968 0.169860 14 6 0 5.720353 -1.342074 1.243512 15 1 0 4.671982 -1.147428 1.143712 16 1 0 5.813753 -2.123325 -0.738142 17 7 0 8.377844 -2.811367 -0.875351 18 8 0 9.576416 -3.149453 -0.769712 19 8 0 7.747245 -2.964488 -1.943664 20 1 0 9.467284 -2.286589 1.506345 21 1 0 8.329699 -1.280117 3.418386 22 1 0 6.647341 -0.403506 4.430920 23 1 0 4.608219 0.309162 5.097215 24 6 0 2.253348 -0.169626 4.212649 25 6 0 0.967645 -0.233017 3.700522 26 1 0 0.124481 -0.457796 4.342357 27 1 0 2.405256 -0.342413 5.272533 28 1 0 3.932111 0.590104 1.377395 29 1 0 1.684454 0.504408 0.460460 30 1 0 -1.912896 0.065080 0.442289 31 1 0 -0.550123 1.196833 0.264799 32 1 0 -0.328054 -0.538109 -0.098750 33 8 0 5.029801 2.229917 3.808711 34 1 0 5.954427 2.253076 4.087158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428233 0.000000 3 C 2.398432 1.363490 0.000000 4 C 2.837323 2.444138 1.397989 0.000000 5 C 4.226657 3.691070 2.413651 1.390220 0.000000 6 C 5.075283 4.185377 2.824351 2.438045 1.401008 7 C 6.533613 5.653066 4.294273 3.816182 2.548720 8 C 7.436871 6.679245 5.329012 4.655595 3.313692 9 C 7.582966 7.036857 5.750474 4.858045 3.593068 10 C 8.980932 8.460586 7.181922 6.278349 5.017197 11 C 9.558930 9.196414 7.991616 6.990666 5.842196 12 C 8.901248 8.718815 7.626459 6.544882 5.584398 13 C 7.505516 7.365730 6.319598 5.220053 4.375343 14 C 6.767761 6.435793 5.270786 4.233598 3.206395 15 H 5.698129 5.390389 4.264935 3.213027 2.337592 16 H 7.155081 7.198785 6.301913 5.179935 4.594578 17 N 9.792440 9.751321 8.749347 7.634874 6.795877 18 O 11.012080 10.923261 9.881083 8.783738 7.866638 19 O 9.475719 9.602604 8.730566 7.592695 6.950103 20 H 10.638888 10.269691 9.057453 8.065622 6.898250 21 H 9.716183 9.087077 7.768338 6.957216 5.634846 22 H 8.452033 7.630208 6.275058 5.677788 4.331781 23 H 7.096874 6.069253 4.755466 4.536261 3.402986 24 C 4.806842 3.621409 2.409528 2.773928 2.393204 25 C 3.656379 2.343039 1.396579 2.411576 2.774867 26 H 3.966463 2.540563 2.143936 3.389743 3.858080 27 H 5.754232 4.475293 3.385999 3.858377 3.380249 28 H 4.857983 4.565019 3.382185 2.127460 1.080614 29 H 2.543562 2.733722 2.162639 1.080795 2.136214 30 H 1.087273 2.016820 3.267034 3.898672 5.282171 31 H 1.092742 2.087890 2.723164 2.830949 4.159224 32 H 1.092657 2.088454 2.720599 2.820144 4.147920 33 O 7.017965 6.324113 5.047318 4.385913 3.216215 34 H 7.933786 7.239124 5.937472 5.239972 3.986494 6 7 8 9 10 6 C 0.000000 7 C 1.472018 0.000000 8 C 2.606077 1.392550 0.000000 9 C 3.384315 2.603773 1.423249 0.000000 10 C 4.769468 3.790686 2.421086 1.436448 0.000000 11 C 5.832633 5.028356 3.707671 2.467439 1.367991 12 C 5.879839 5.406049 4.265496 2.849503 2.398158 13 C 4.852376 4.679134 3.803939 2.449234 2.766980 14 C 3.513253 3.319067 2.572371 1.423789 2.412596 15 H 2.899128 3.159792 2.873147 2.172668 3.401487 16 H 5.305973 5.395599 4.697148 3.425349 3.847639 17 N 7.212284 6.808699 5.677785 4.262399 3.691425 18 O 8.165914 7.597105 6.355741 4.996541 4.103590 19 O 7.568508 7.392998 6.407926 4.990236 4.697186 20 H 6.829916 5.921344 4.555009 3.445740 2.134132 21 H 5.161471 3.952863 2.584690 2.169034 1.083822 22 H 3.483632 2.068849 1.086417 2.087301 2.467038 23 H 2.115529 1.082702 2.076707 3.462248 4.456290 24 C 1.402988 2.462010 3.686618 4.582043 5.921102 25 C 2.436892 3.754916 4.923926 5.626817 7.018907 26 H 3.419084 4.614042 5.801288 6.573041 7.931622 27 H 2.151778 2.643053 3.838015 4.930937 6.143401 28 H 2.154370 2.797904 3.187392 3.154672 4.494144 29 H 3.405828 4.682350 5.370603 5.351105 6.714847 30 H 6.046382 7.515720 8.453290 8.623387 10.020294 31 H 5.127386 6.540437 7.465777 7.625018 9.018179 32 H 5.125721 6.534011 7.262090 7.213474 8.559614 33 O 2.724515 2.134828 2.841067 3.802772 4.773074 34 H 3.430515 2.468189 2.762355 3.710854 4.419867 11 12 13 14 15 11 C 0.000000 12 C 1.407188 0.000000 13 C 2.423741 1.402847 0.000000 14 C 2.792493 2.413858 1.373981 0.000000 15 H 3.861843 3.364779 2.094134 1.070948 0.000000 16 H 3.400094 2.147963 1.080983 2.132141 2.407776 17 N 2.447500 1.413031 2.443234 3.702791 4.536377 18 O 2.737243 2.297553 3.571222 4.710511 5.632297 19 O 3.577415 2.299860 2.738010 4.110791 4.721317 20 H 1.080652 2.156496 3.402363 3.873071 4.942076 21 H 2.113934 3.376150 3.850749 3.397440 4.309367 22 H 3.834852 4.701427 4.529253 3.449608 3.906559 23 H 5.774464 6.309053 5.681917 4.337563 4.213776 24 C 7.012434 7.070469 6.020962 4.712805 4.027935 25 C 7.992795 7.851249 6.661216 5.463986 4.592988 26 H 8.929465 8.817326 7.643130 6.457443 5.602383 27 H 7.329384 7.563814 6.644396 5.312457 4.778416 28 H 5.192299 4.866726 3.690201 2.636105 1.902902 29 H 7.260635 6.637179 5.271868 4.506789 3.481482 30 H 10.590647 9.909902 8.511102 7.803111 6.732220 31 H 9.602982 8.959118 7.578660 6.835408 5.791238 32 H 9.007523 8.235924 6.833881 6.247500 5.188000 33 O 5.928649 6.323834 5.671711 4.451542 4.317026 34 H 5.596622 6.175692 5.732193 4.589795 4.676748 16 17 18 19 20 16 H 0.000000 17 N 2.658344 0.000000 18 O 3.900202 1.249815 0.000000 19 O 2.428833 1.249957 2.181339 0.000000 20 H 4.290999 2.671095 2.436572 3.914159 0.000000 21 H 4.931299 4.558862 4.752777 5.650481 2.441923 22 H 5.511066 6.078565 6.570106 6.957280 4.477859 23 H 6.435969 7.721355 8.430056 8.375216 6.575925 24 C 6.403417 8.389040 9.345085 8.711736 7.990399 25 C 6.838111 9.082817 10.129143 9.234757 9.015289 26 H 7.807257 10.043992 11.077786 10.193336 9.933550 27 H 7.135664 8.919866 9.788449 9.353374 8.236275 28 H 3.921577 6.034021 7.102995 6.182217 6.239402 29 H 5.039120 7.588163 8.783341 7.387184 8.334025 30 H 8.116873 10.766125 11.991933 10.401412 11.669236 31 H 7.247638 9.852624 11.068298 9.541500 10.678208 32 H 6.375227 9.031250 10.264884 8.631424 10.078798 33 O 6.343435 7.652736 8.400672 8.213170 6.737282 34 H 6.515841 7.493199 8.117593 8.173615 6.293593 21 22 23 24 25 21 H 0.000000 22 H 2.150349 0.000000 23 H 4.381060 2.260501 0.000000 24 C 6.227847 4.405623 2.560685 0.000000 25 C 7.441496 5.729005 3.936812 1.385397 0.000000 26 H 8.297923 6.523687 4.611067 2.152194 1.083237 27 H 6.278230 4.325197 2.303981 1.084567 2.133052 28 H 5.196360 4.205206 3.791189 3.381434 3.855192 29 H 7.489534 6.420211 5.485072 3.854462 3.399355 30 H 10.750696 9.455496 8.015788 5.623904 4.359182 31 H 9.743287 8.468834 7.123812 5.031121 4.018991 32 H 9.374301 8.318183 7.216835 5.038609 4.025716 33 O 4.833427 3.152538 2.351015 3.691837 4.751722 34 H 4.309597 2.766899 2.571244 4.425293 5.585530 26 27 28 29 30 26 H 0.000000 27 H 2.465862 0.000000 28 H 4.938334 4.286371 0.000000 29 H 4.292840 4.938897 2.429006 0.000000 30 H 4.431122 6.491822 5.942573 3.624124 0.000000 31 H 4.451895 6.015060 4.657940 2.347568 1.780314 32 H 4.464827 6.029923 4.647674 2.334470 1.779968 33 O 5.618784 3.955741 3.131327 5.037808 8.013761 34 H 6.434456 4.553931 3.768031 5.868853 8.942437 31 32 33 34 31 H 0.000000 32 H 1.786479 0.000000 33 O 6.690451 7.185877 0.000000 34 H 7.618087 8.048734 0.965921 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 4.910098 -2.939385 0.411902 2 8 0 4.985126 -1.739909 -0.359770 3 6 0 3.973463 -0.832545 -0.248716 4 6 0 2.850645 -0.993986 0.568346 5 6 0 1.871596 -0.007633 0.604152 6 6 0 1.982643 1.168376 -0.149168 7 6 0 0.987109 2.252406 -0.174229 8 6 0 -0.395234 2.217818 -0.338932 9 6 0 -1.400155 1.214915 -0.239151 10 6 0 -2.754956 1.676614 -0.360519 11 6 0 -3.839636 0.846857 -0.280684 12 6 0 -3.645321 -0.532872 -0.083786 13 6 0 -2.338048 -1.035114 -0.001499 14 6 0 -1.255584 -0.192502 -0.079613 15 1 0 -0.282377 -0.638450 -0.049154 16 1 0 -2.189200 -2.099830 0.111405 17 7 0 -4.753166 -1.404286 0.016082 18 8 0 -5.906151 -0.940664 -0.117029 19 8 0 -4.558572 -2.619339 0.235565 20 1 0 -4.843441 1.237631 -0.367158 21 1 0 -2.921312 2.736660 -0.513158 22 1 0 -0.823262 3.206686 -0.477616 23 1 0 1.437008 3.182223 -0.498691 24 6 0 3.125285 1.310726 -0.950718 25 6 0 4.103082 0.331074 -1.010045 26 1 0 4.977591 0.456297 -1.636908 27 1 0 3.250488 2.213543 -1.538536 28 1 0 1.019207 -0.154539 1.251902 29 1 0 2.730316 -1.877031 1.179795 30 1 0 5.804732 -3.506148 0.165787 31 1 0 4.900608 -2.719318 1.482213 32 1 0 4.024930 -3.523458 0.148776 33 8 0 1.301245 2.909537 1.832507 34 1 0 0.563766 3.530244 1.894554 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5661917 0.1471340 0.1231042 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1406.9721201829 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.05D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 7.91D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999905 0.013745 -0.001012 0.000652 Ang= 1.58 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 22048563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1874 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 34. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2660 625. Error on total polarization charges = 0.02555 SCF Done: E(RB3LYP) = -935.936655875 A.U. after 16 cycles NFock= 16 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 -0.000011391 -0.000015628 -0.000022357 2 8 0.000087927 -0.000075957 0.000037317 3 6 0.000332805 0.000357634 -0.000616250 4 6 -0.000786393 -0.000089615 0.000059218 5 6 -0.001148098 0.001821270 0.003799944 6 6 0.000117920 -0.004846254 -0.005628845 7 6 0.000387194 0.006384185 -0.001519655 8 6 0.001227578 0.000745644 -0.002876373 9 6 0.006002318 -0.002759788 0.004260458 10 6 -0.000410732 0.001227644 -0.000131985 11 6 0.000197334 -0.000488005 -0.000211734 12 6 0.000517434 -0.000144964 -0.000269697 13 6 -0.000631855 -0.000358620 -0.000325934 14 6 0.001315563 -0.002794695 -0.000842106 15 1 -0.003116611 0.000269746 0.000284919 16 1 0.000028513 0.000251812 -0.000019545 17 7 -0.000407224 0.000306054 0.000655803 18 8 0.000518969 -0.000008943 -0.000091835 19 8 -0.000267670 -0.000257133 -0.000196810 20 1 0.000041341 0.000213535 -0.000029435 21 1 -0.000020687 0.000107417 -0.000042088 22 1 -0.001067283 -0.001225629 0.001189601 23 1 0.001601925 -0.000490728 -0.000155820 24 6 -0.000928051 0.001772204 0.000175127 25 6 0.000408443 -0.000171589 0.000359189 26 1 -0.000032116 -0.000037094 -0.000039959 27 1 -0.000084589 -0.000094847 -0.000084514 28 1 -0.001447178 0.003002861 0.001314891 29 1 -0.000054292 -0.000046655 -0.000104485 30 1 0.000002107 0.000027129 0.000005533 31 1 0.000031907 -0.000019791 0.000005944 32 1 -0.000004343 -0.000027794 0.000017992 33 8 -0.002285534 -0.001332013 0.000904498 34 1 -0.000115230 -0.001201390 0.000138993 ------------------------------------------------------------------- Cartesian Forces: Max 0.006384185 RMS 0.001561470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009249893 RMS 0.001784713 Search for a saddle point. Step number 10 out of a maximum of 178 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 --- -0.03597 0.00059 0.00237 0.00393 0.00486 Eigenvalues --- 0.00640 0.01266 0.01314 0.01490 0.01703 Eigenvalues --- 0.01715 0.01738 0.01776 0.01930 0.01957 Eigenvalues --- 0.02036 0.02162 0.02241 0.02307 0.02335 Eigenvalues --- 0.02444 0.02533 0.02632 0.02793 0.02808 Eigenvalues --- 0.03041 0.03231 0.03733 0.05609 0.07589 Eigenvalues --- 0.08520 0.08553 0.08615 0.10211 0.10884 Eigenvalues --- 0.10906 0.11132 0.11253 0.11383 0.11690 Eigenvalues --- 0.11800 0.12437 0.12556 0.12755 0.13722 Eigenvalues --- 0.16808 0.17363 0.17570 0.17747 0.18272 Eigenvalues --- 0.18507 0.19100 0.19623 0.19928 0.21864 Eigenvalues --- 0.21979 0.22822 0.24208 0.25035 0.26152 Eigenvalues --- 0.27596 0.31253 0.31955 0.32102 0.32882 Eigenvalues --- 0.33058 0.33818 0.34160 0.34749 0.35168 Eigenvalues --- 0.35307 0.35389 0.35505 0.35584 0.35853 Eigenvalues --- 0.36051 0.36479 0.36671 0.37135 0.38211 Eigenvalues --- 0.39049 0.40199 0.40755 0.42617 0.43691 Eigenvalues --- 0.44120 0.44806 0.46095 0.46319 0.48494 Eigenvalues --- 0.48519 0.51855 0.51884 0.52120 0.64402 Eigenvalues --- 2.81233 Eigenvectors required to have negative eigenvalues: R16 R32 D35 D27 D34 1 -0.82221 -0.34392 -0.13171 -0.12846 -0.12681 D24 D36 D37 D25 D22 1 -0.12525 0.12116 0.11626 -0.11394 -0.11073 RFO step: Lambda0=1.935832063D-04 Lambda=-2.29013038D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16383184 RMS(Int)= 0.00592081 Iteration 2 RMS(Cart)= 0.01762983 RMS(Int)= 0.00026961 Iteration 3 RMS(Cart)= 0.00010288 RMS(Int)= 0.00026529 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00026529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69897 -0.00002 0.00000 -0.00023 -0.00023 2.69874 R2 2.05465 -0.00001 0.00000 0.00000 0.00000 2.05465 R3 2.06498 -0.00001 0.00000 -0.00002 -0.00002 2.06496 R4 2.06482 0.00001 0.00000 0.00011 0.00011 2.06493 R5 2.57662 -0.00011 0.00000 0.00050 0.00050 2.57712 R6 2.64182 -0.00109 0.00000 -0.00142 -0.00143 2.64038 R7 2.63915 -0.00029 0.00000 0.00158 0.00156 2.64071 R8 2.62714 0.00053 0.00000 0.00076 0.00076 2.62790 R9 2.04241 0.00010 0.00000 0.00008 0.00008 2.04249 R10 2.64752 -0.00274 0.00000 -0.00522 -0.00520 2.64232 R11 2.04206 -0.00123 0.00000 0.00237 0.00237 2.04443 R12 2.78171 0.00347 0.00000 0.00054 0.00054 2.78225 R13 2.65126 0.00080 0.00000 -0.00174 -0.00172 2.64955 R14 2.63154 0.00516 0.00000 -0.00774 -0.00774 2.62380 R15 2.04601 -0.00013 0.00000 -0.00143 -0.00130 2.04471 R16 4.03424 -0.00227 0.00000 0.07037 0.07037 4.10461 R17 2.68955 0.00060 0.00000 0.00786 0.00786 2.69741 R18 2.05303 0.00002 0.00000 -0.00013 -0.00013 2.05290 R19 2.71449 -0.00066 0.00000 -0.00772 -0.00774 2.70675 R20 2.69057 0.00186 0.00000 -0.00055 -0.00057 2.69000 R21 2.58513 0.00058 0.00000 0.00377 0.00375 2.58888 R22 2.04813 -0.00003 0.00000 -0.00027 -0.00027 2.04786 R23 2.65920 0.00036 0.00000 -0.00236 -0.00235 2.65685 R24 2.04214 -0.00002 0.00000 -0.00018 -0.00018 2.04195 R25 2.65100 0.00056 0.00000 0.00042 0.00045 2.65145 R26 2.67024 -0.00038 0.00000 0.00542 0.00542 2.67567 R27 2.59645 0.00000 0.00000 0.00086 0.00088 2.59733 R28 2.04276 -0.00005 0.00000 -0.00035 -0.00035 2.04241 R29 2.02380 0.00307 0.00000 0.00805 0.00805 2.03185 R30 2.36181 0.00049 0.00000 -0.00214 -0.00214 2.35967 R31 2.36208 0.00033 0.00000 -0.00248 -0.00248 2.35960 R32 4.44277 -0.00074 0.00000 -0.02039 -0.02044 4.42234 R33 2.61802 -0.00038 0.00000 -0.00019 -0.00020 2.61783 R34 2.04953 -0.00008 0.00000 -0.00008 -0.00008 2.04945 R35 2.04702 0.00001 0.00000 0.00007 0.00007 2.04709 R36 1.82533 -0.00010 0.00000 -0.00096 -0.00096 1.82437 A1 1.84653 0.00001 0.00000 0.00025 0.00025 1.84678 A2 1.93963 -0.00001 0.00000 0.00012 0.00012 1.93975 A3 1.94054 -0.00004 0.00000 -0.00035 -0.00035 1.94018 A4 1.91117 0.00001 0.00000 -0.00010 -0.00010 1.91107 A5 1.91073 0.00001 0.00000 0.00022 0.00022 1.91095 A6 1.91398 0.00001 0.00000 -0.00012 -0.00012 1.91386 A7 2.06678 -0.00007 0.00000 -0.00070 -0.00070 2.06609 A8 2.17326 0.00029 0.00000 0.00008 0.00010 2.17336 A9 2.02773 0.00025 0.00000 -0.00091 -0.00089 2.02684 A10 2.08216 -0.00054 0.00000 0.00082 0.00079 2.08296 A11 2.09294 -0.00001 0.00000 -0.00362 -0.00362 2.08932 A12 2.11113 -0.00005 0.00000 0.00131 0.00132 2.11245 A13 2.07911 0.00006 0.00000 0.00230 0.00230 2.08141 A14 2.12455 0.00130 0.00000 0.00253 0.00256 2.12711 A15 2.06518 -0.00081 0.00000 0.00570 0.00569 2.07087 A16 2.09318 -0.00052 0.00000 -0.00812 -0.00815 2.08503 A17 2.18182 0.00398 0.00000 -0.02171 -0.02195 2.15987 A18 2.04532 -0.00144 0.00000 0.00246 0.00229 2.04762 A19 2.05597 -0.00251 0.00000 0.01969 0.01942 2.07539 A20 2.28507 0.00741 0.00000 -0.01513 -0.01520 2.26987 A21 1.93533 -0.00153 0.00000 0.03054 0.02980 1.96513 A22 1.68219 -0.00550 0.00000 -0.00557 -0.00541 1.67678 A23 1.98054 -0.00578 0.00000 -0.00191 -0.00154 1.97900 A24 1.83889 0.00326 0.00000 0.01581 0.01573 1.85462 A25 2.36045 0.00925 0.00000 -0.00569 -0.00662 2.35383 A26 1.96447 -0.00565 0.00000 -0.00158 -0.00252 1.96195 A27 1.95213 -0.00334 0.00000 0.01557 0.01464 1.96677 A28 2.01920 0.00133 0.00000 0.01404 0.01410 2.03330 A29 2.25585 -0.00145 0.00000 -0.02130 -0.02124 2.23461 A30 2.00750 0.00010 0.00000 0.00748 0.00734 2.01484 A31 2.15070 -0.00015 0.00000 -0.00418 -0.00433 2.14637 A32 2.06126 0.00003 0.00000 0.00360 0.00365 2.06490 A33 2.07118 0.00012 0.00000 0.00068 0.00073 2.07191 A34 2.08678 0.00019 0.00000 -0.00055 -0.00064 2.08614 A35 2.10890 -0.00014 0.00000 -0.00043 -0.00039 2.10852 A36 2.08750 -0.00005 0.00000 0.00098 0.00103 2.08853 A37 2.08050 0.00021 0.00000 0.00472 0.00465 2.08515 A38 2.10167 -0.00004 0.00000 -0.00261 -0.00260 2.09908 A39 2.10096 -0.00017 0.00000 -0.00201 -0.00200 2.09896 A40 2.10745 -0.00036 0.00000 -0.00403 -0.00411 2.10334 A41 2.07953 0.00024 0.00000 0.00229 0.00228 2.08181 A42 2.09612 0.00012 0.00000 0.00193 0.00192 2.09804 A43 2.13245 0.00001 0.00000 -0.00178 -0.00195 2.13050 A44 2.10258 -0.00045 0.00000 -0.00771 -0.00774 2.09484 A45 2.04761 0.00042 0.00000 0.01021 0.01017 2.05778 A46 2.07943 0.00016 0.00000 -0.00017 -0.00018 2.07925 A47 2.08269 -0.00012 0.00000 -0.00147 -0.00147 2.08123 A48 2.12106 -0.00004 0.00000 0.00164 0.00164 2.12271 A49 2.12650 0.00080 0.00000 -0.00362 -0.00359 2.12290 A50 2.08073 -0.00031 0.00000 0.00174 0.00171 2.08244 A51 2.07595 -0.00049 0.00000 0.00191 0.00188 2.07783 A52 2.09477 -0.00011 0.00000 0.00134 0.00133 2.09610 A53 2.07912 0.00000 0.00000 -0.00155 -0.00154 2.07758 A54 2.10927 0.00011 0.00000 0.00019 0.00019 2.10946 A55 1.71716 -0.00110 0.00000 -0.06879 -0.07027 1.64689 A56 1.60405 -0.00161 0.00000 -0.15389 -0.15309 1.45097 D1 3.13737 0.00005 0.00000 0.00709 0.00709 -3.13872 D2 -1.07285 0.00006 0.00000 0.00718 0.00718 -1.06567 D3 1.06446 0.00004 0.00000 0.00687 0.00687 1.07133 D4 -0.00676 0.00030 0.00000 -0.00134 -0.00135 -0.00811 D5 3.12712 -0.00010 0.00000 -0.00185 -0.00185 3.12528 D6 -3.13697 0.00003 0.00000 0.00150 0.00155 -3.13542 D7 0.00800 0.00038 0.00000 0.00164 0.00159 0.00959 D8 0.01255 0.00044 0.00000 0.00202 0.00207 0.01463 D9 -3.12566 0.00079 0.00000 0.00216 0.00212 -3.12355 D10 -3.13407 0.00006 0.00000 0.00057 0.00062 -3.13345 D11 -0.00006 -0.00004 0.00000 -0.00199 -0.00202 -0.00209 D12 0.00024 -0.00031 0.00000 0.00009 0.00014 0.00039 D13 3.13425 -0.00042 0.00000 -0.00246 -0.00250 3.13175 D14 -0.01506 0.00035 0.00000 0.00716 0.00707 -0.00799 D15 -3.13144 0.00164 0.00000 0.00231 0.00211 -3.12932 D16 3.12322 0.00000 0.00000 0.00702 0.00703 3.13025 D17 0.00685 0.00130 0.00000 0.00217 0.00207 0.00892 D18 3.13256 0.00083 0.00000 0.02289 0.02245 -3.12817 D19 0.00441 -0.00124 0.00000 -0.01774 -0.01775 -0.01335 D20 -0.03465 -0.00049 0.00000 0.02801 0.02764 -0.00700 D21 3.12039 -0.00256 0.00000 -0.01262 -0.01256 3.10783 D22 -0.84284 -0.00523 0.00000 -0.05685 -0.05672 -0.89956 D23 2.76075 -0.00352 0.00000 -0.09479 -0.09497 2.66578 D24 1.19444 -0.00202 0.00000 -0.04834 -0.04821 1.14623 D25 2.28524 -0.00314 0.00000 -0.01612 -0.01604 2.26920 D26 -0.39436 -0.00143 0.00000 -0.05406 -0.05429 -0.44865 D27 -1.96066 0.00006 0.00000 -0.00761 -0.00753 -1.96820 D28 0.00875 0.00139 0.00000 0.01996 0.02001 0.02876 D29 -3.12905 0.00085 0.00000 0.01179 0.01194 -3.11711 D30 -3.12040 -0.00058 0.00000 -0.01734 -0.01785 -3.13825 D31 0.02499 -0.00112 0.00000 -0.02551 -0.02593 -0.00094 D32 0.30289 -0.00291 0.00000 -0.17897 -0.17878 0.12411 D33 -2.97108 -0.00070 0.00000 -0.08865 -0.08870 -3.05977 D34 2.97320 -0.00368 0.00000 -0.13379 -0.13391 2.83929 D35 -0.30077 -0.00147 0.00000 -0.04346 -0.04382 -0.34459 D36 -1.66934 -0.00316 0.00000 -0.17737 -0.17709 -1.84643 D37 1.33987 -0.00094 0.00000 -0.08705 -0.08701 1.25286 D38 -2.99260 -0.00281 0.00000 -0.18094 -0.18025 3.11033 D39 -0.62618 0.00419 0.00000 -0.19384 -0.19326 -0.81944 D40 3.02813 -0.00117 0.00000 0.10468 0.10489 3.13301 D41 -0.15388 -0.00172 0.00000 0.11196 0.11213 -0.04175 D42 0.01824 -0.00324 0.00000 0.01573 0.01556 0.03380 D43 3.11942 -0.00379 0.00000 0.02301 0.02280 -3.14096 D44 -3.13486 -0.00031 0.00000 -0.02958 -0.02951 3.11882 D45 -0.00395 -0.00042 0.00000 -0.01705 -0.01698 -0.02093 D46 0.04127 0.00020 0.00000 -0.03507 -0.03511 0.00616 D47 -3.11101 0.00009 0.00000 -0.02254 -0.02258 -3.13360 D48 -3.13926 0.00043 0.00000 0.02735 0.02745 -3.11181 D49 -0.03416 0.00013 0.00000 0.05163 0.05161 0.01745 D50 -0.03785 -0.00009 0.00000 0.03471 0.03477 -0.00309 D51 3.06724 -0.00039 0.00000 0.05899 0.05893 3.12617 D52 -0.01159 -0.00018 0.00000 0.00924 0.00924 -0.00236 D53 3.13026 -0.00019 0.00000 0.00960 0.00959 3.13986 D54 3.14075 -0.00007 0.00000 -0.00337 -0.00336 3.13739 D55 -0.00059 -0.00007 0.00000 -0.00301 -0.00300 -0.00358 D56 -0.02352 0.00003 0.00000 0.01882 0.01883 -0.00470 D57 3.12939 0.00010 0.00000 0.00881 0.00880 3.13819 D58 3.11781 0.00003 0.00000 0.01847 0.01847 3.13629 D59 -0.01246 0.00010 0.00000 0.00845 0.00845 -0.00401 D60 0.02669 0.00007 0.00000 -0.01900 -0.01900 0.00769 D61 -3.10065 0.00000 0.00000 -0.03443 -0.03443 -3.13508 D62 -3.12622 0.00000 0.00000 -0.00899 -0.00898 -3.13520 D63 0.02963 -0.00007 0.00000 -0.02443 -0.02441 0.00522 D64 0.04110 -0.00021 0.00000 -0.01109 -0.01111 0.03000 D65 -3.10013 -0.00029 0.00000 -0.01183 -0.01185 -3.11198 D66 -3.08904 -0.00014 0.00000 -0.02127 -0.02125 -3.11029 D67 0.05291 -0.00022 0.00000 -0.02201 -0.02199 0.03092 D68 0.00549 -0.00005 0.00000 -0.00923 -0.00916 -0.00366 D69 -3.10069 0.00026 0.00000 -0.03244 -0.03248 -3.13317 D70 3.13269 0.00003 0.00000 0.00635 0.00642 3.13911 D71 0.02651 0.00033 0.00000 -0.01685 -0.01690 0.00961 D72 1.82653 0.00072 0.00000 0.15216 0.15392 1.98045 D73 -0.01112 -0.00064 0.00000 -0.01151 -0.01159 -0.02271 D74 3.13819 -0.00053 0.00000 -0.00890 -0.00889 3.12930 D75 3.12668 -0.00010 0.00000 -0.00336 -0.00354 3.12314 D76 -0.00719 0.00001 0.00000 -0.00075 -0.00084 -0.00803 Item Value Threshold Converged? Maximum Force 0.009250 0.000450 NO RMS Force 0.001785 0.000300 NO Maximum Displacement 0.601170 0.001800 NO RMS Displacement 0.158832 0.001200 NO Predicted change in Energy=-1.376296D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746182 0.193913 0.486409 2 8 0 -0.467416 -0.174550 1.837711 3 6 0 0.814147 -0.059767 2.289647 4 6 0 1.889035 0.388041 1.517420 5 6 0 3.159069 0.459019 2.079391 6 6 0 3.398760 0.102053 3.409897 7 6 0 4.721975 0.176575 4.051169 8 6 0 5.945173 -0.334124 3.637906 9 6 0 6.420802 -0.974769 2.454332 10 6 0 7.804553 -1.344425 2.439718 11 6 0 8.393213 -1.988567 1.383596 12 6 0 7.622526 -2.313768 0.253567 13 6 0 6.260351 -1.978457 0.227262 14 6 0 5.680843 -1.329145 1.291060 15 1 0 4.632245 -1.099466 1.229731 16 1 0 5.669428 -2.235337 -0.640461 17 7 0 8.215821 -2.975766 -0.848494 18 8 0 9.421695 -3.294406 -0.788920 19 8 0 7.521257 -3.226969 -1.855267 20 1 0 9.441417 -2.249737 1.409228 21 1 0 8.410005 -1.103629 3.305631 22 1 0 6.728399 -0.180591 4.374885 23 1 0 4.657663 0.324484 5.121092 24 6 0 2.299308 -0.319170 4.171214 25 6 0 1.030136 -0.413680 3.624126 26 1 0 0.191502 -0.751435 4.220865 27 1 0 2.444428 -0.581757 5.213413 28 1 0 3.976836 0.819089 1.469441 29 1 0 1.749854 0.684544 0.487409 30 1 0 -1.811615 0.027286 0.347652 31 1 0 -0.515741 1.247339 0.309625 32 1 0 -0.185463 -0.427856 -0.215745 33 8 0 4.902148 2.339044 3.955628 34 1 0 5.756156 2.361473 4.405283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428109 0.000000 3 C 2.398051 1.363753 0.000000 4 C 2.836378 2.443759 1.397230 0.000000 5 C 4.225975 3.689337 2.410810 1.390624 0.000000 6 C 5.073043 4.182773 2.821590 2.437729 1.398256 7 C 6.527524 5.652651 4.293011 3.806593 2.531869 8 C 7.415187 6.662391 5.312297 4.633598 3.289441 9 C 7.523576 6.961904 5.683215 4.824102 3.582629 10 C 8.904885 8.375947 7.109054 6.232610 4.996276 11 C 9.439106 9.055806 7.872957 6.926074 5.819887 12 C 8.739448 8.516626 7.455211 6.462972 5.562772 13 C 7.340153 7.149158 6.131553 5.135486 4.357708 14 C 6.653858 6.279571 5.127693 4.168666 3.190352 15 H 5.581473 5.218395 4.096617 3.133790 2.306740 16 H 6.952060 6.931740 6.073910 5.082315 4.578106 17 N 9.599288 9.511105 8.551945 7.545924 6.777980 18 O 10.824997 10.697065 9.696924 8.696009 7.844482 19 O 9.248591 9.315270 8.496871 7.494347 6.935181 20 H 10.517138 10.132865 8.944322 8.000503 6.874182 21 H 9.667853 9.045804 7.734270 6.924292 5.614077 22 H 8.433852 7.630009 6.272256 5.648707 4.291679 23 H 7.120315 6.107050 4.789296 4.544864 3.393498 24 C 4.807916 3.622280 2.411077 2.776886 2.391755 25 C 3.656466 2.343314 1.397405 2.412193 2.771311 26 H 3.964732 2.538974 2.143757 3.389489 3.854550 27 H 5.755539 4.476608 3.388023 3.861261 3.378760 28 H 4.864576 4.568842 3.383450 2.132374 1.081866 29 H 2.543800 2.734528 2.162778 1.080837 2.138026 30 H 1.087274 2.016900 3.267039 3.897860 5.281383 31 H 1.092731 2.087859 2.719856 2.824910 4.154245 32 H 1.092713 2.088144 2.722443 2.823666 4.152119 33 O 6.967116 6.295708 5.024096 4.339369 3.176962 34 H 7.895334 7.194212 5.895912 5.214289 3.971645 6 7 8 9 10 6 C 0.000000 7 C 1.472305 0.000000 8 C 2.593542 1.388457 0.000000 9 C 3.347445 2.600287 1.427409 0.000000 10 C 4.737569 3.796380 2.431801 1.432350 0.000000 11 C 5.781103 5.028099 3.716450 2.462655 1.369976 12 C 5.799897 5.388579 4.264535 2.842609 2.398337 13 C 4.758822 4.651132 3.799428 2.448055 2.771556 14 C 3.427200 3.287069 2.562737 1.423489 2.414496 15 H 2.778175 3.097878 2.847602 2.171206 3.404059 16 H 5.198530 5.359699 4.689890 3.425104 3.852271 17 N 7.128179 6.793446 5.679956 4.258491 3.693610 18 O 8.089606 7.586932 6.359737 4.990466 4.103861 19 O 7.469894 7.369266 6.405274 4.985584 4.697992 20 H 6.785816 5.927898 4.567308 3.441206 2.135608 21 H 5.155300 3.974457 2.603448 2.167543 1.083678 22 H 3.478158 2.063515 1.086349 2.100918 2.501497 23 H 2.136002 1.082011 2.071542 3.450844 4.458469 24 C 1.402080 2.475781 3.684694 4.512672 5.861480 25 C 2.433569 3.763037 4.915701 5.544594 6.939873 26 H 3.416521 4.627655 5.798165 6.478788 7.841089 27 H 2.151980 2.667040 3.846916 4.855774 6.083255 28 H 2.147949 2.762857 3.147457 3.187617 4.502627 29 H 3.405748 4.668182 5.344531 5.332903 6.677396 30 H 6.044083 7.511733 8.433513 8.556571 9.936248 31 H 5.123152 6.525287 7.437869 7.592968 8.971167 32 H 5.125694 6.531068 7.241830 7.146409 8.469471 33 O 2.749933 2.172064 2.886984 3.942279 4.928477 34 H 3.413662 2.443094 2.809064 3.921540 4.668304 11 12 13 14 15 11 C 0.000000 12 C 1.405945 0.000000 13 C 2.426172 1.403085 0.000000 14 C 2.792911 2.411640 1.374446 0.000000 15 H 3.867694 3.371825 2.104352 1.075208 0.000000 16 H 3.402456 2.149425 1.080796 2.133562 2.421480 17 N 2.447091 1.415902 2.444533 3.703399 4.547696 18 O 2.735473 2.299008 3.571896 4.709834 5.641945 19 O 3.575497 2.300298 2.735982 4.109530 4.731794 20 H 1.080554 2.155926 3.404382 3.873418 4.948078 21 H 2.116038 3.376338 3.855216 3.399658 4.310551 22 H 3.871459 4.726010 4.544685 3.453480 3.889754 23 H 5.768312 6.280413 5.641074 4.295408 4.143787 24 C 6.906040 6.903842 5.830768 4.555230 3.834551 25 C 7.855900 7.643992 6.429802 5.283025 4.379340 26 H 8.766337 8.567406 7.367861 6.249030 5.365464 27 H 7.213506 7.376492 6.432242 5.139827 4.574308 28 H 5.233993 4.958245 3.818862 2.747793 2.041537 29 H 7.216848 6.597941 5.244409 4.489262 3.470146 30 H 10.453486 9.720720 8.318301 7.672474 6.600830 31 H 9.539076 8.883469 7.505196 6.782267 5.732002 32 H 8.864953 8.046217 6.644481 6.123425 5.074522 33 O 6.126264 6.538684 5.863979 4.600207 4.396217 34 H 5.916715 6.525180 6.045251 4.829567 4.829639 16 17 18 19 20 16 H 0.000000 17 N 2.660006 0.000000 18 O 3.901689 1.248684 0.000000 19 O 2.426595 1.248645 2.180208 0.000000 20 H 4.292940 2.669552 2.433840 3.911383 0.000000 21 H 4.935906 4.560631 4.752722 5.650957 2.444119 22 H 5.522417 6.108119 6.604132 6.980246 4.520725 23 H 6.385283 7.693380 8.409554 8.335621 6.579426 24 C 6.179128 8.201226 9.175149 8.487787 7.897175 25 C 6.559585 8.843228 9.909178 8.948352 8.889687 26 H 7.472759 9.748628 10.805605 9.837325 9.783207 27 H 6.884968 8.705572 9.595245 9.096020 8.137066 28 H 4.079959 6.143512 7.188012 6.323542 6.267612 29 H 5.016059 7.549254 8.736028 7.355077 8.283712 30 H 7.877933 10.535585 11.769141 10.126477 11.530069 31 H 7.161565 9.768113 10.981206 9.449843 10.610545 32 H 6.142240 8.801920 10.042067 8.361615 9.931596 33 O 6.529756 7.893493 8.641343 8.462077 6.938734 34 H 6.826252 7.882782 8.509106 8.575591 6.619725 21 22 23 24 25 21 H 0.000000 22 H 2.196156 0.000000 23 H 4.406299 2.258290 0.000000 24 C 6.221352 4.435936 2.622670 0.000000 25 C 7.418890 5.752232 3.993088 1.385293 0.000000 26 H 8.276804 6.563582 4.681304 2.152247 1.083274 27 H 6.284910 4.383660 2.393367 1.084523 2.134083 28 H 5.169276 4.124568 3.747362 3.377768 3.852977 29 H 7.449667 6.375487 5.482337 3.857430 3.400453 30 H 10.700940 9.444239 8.045223 5.624887 4.359504 31 H 9.704228 8.428695 7.125026 5.028949 4.016794 32 H 9.313368 8.302801 7.245945 5.042947 4.027715 33 O 4.957777 3.139989 2.340200 3.726574 4.762338 34 H 4.501009 2.721814 2.422477 4.380688 5.535969 26 27 28 29 30 26 H 0.000000 27 H 2.467716 0.000000 28 H 4.936156 4.281119 0.000000 29 H 4.292923 4.941768 2.437609 0.000000 30 H 4.429521 6.493109 5.949078 3.624304 0.000000 31 H 4.448942 6.012931 4.659595 2.341211 1.780243 32 H 4.464338 6.034548 4.660414 2.340365 1.780152 33 O 5.640177 4.019140 3.057384 4.970199 7.964693 34 H 6.378838 4.503689 3.763522 5.849127 8.898537 31 32 33 34 31 H 0.000000 32 H 1.786442 0.000000 33 O 6.621079 7.137218 0.000000 34 H 7.573137 8.027272 0.965413 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 4.780045 -2.967584 0.552873 2 8 0 4.813895 -1.874207 -0.365211 3 6 0 3.851664 -0.913086 -0.264314 4 6 0 2.817756 -0.923218 0.675464 5 6 0 1.883925 0.107182 0.683876 6 6 0 1.950169 1.171096 -0.221012 7 6 0 0.994301 2.290780 -0.238528 8 6 0 -0.393748 2.280179 -0.270434 9 6 0 -1.395513 1.268100 -0.172154 10 6 0 -2.756920 1.707021 -0.246633 11 6 0 -3.821760 0.846732 -0.193221 12 6 0 -3.591161 -0.533980 -0.062301 13 6 0 -2.273158 -1.010274 0.005960 14 6 0 -1.212343 -0.137828 -0.045123 15 1 0 -0.219995 -0.548965 0.002672 16 1 0 -2.099333 -2.072805 0.100474 17 7 0 -4.680180 -1.436813 -0.001408 18 8 0 -5.843501 -0.993461 -0.098015 19 8 0 -4.454378 -2.655868 0.147027 20 1 0 -4.835428 1.216504 -0.251042 21 1 0 -2.949753 2.768223 -0.351633 22 1 0 -0.813650 3.278242 -0.358229 23 1 0 1.426134 3.199831 -0.635890 24 6 0 3.011780 1.171745 -1.136877 25 6 0 3.941221 0.145146 -1.172534 26 1 0 4.750156 0.152670 -1.892985 27 1 0 3.107425 1.993340 -1.838322 28 1 0 1.097238 0.088255 1.426303 29 1 0 2.732232 -1.719536 1.401255 30 1 0 5.627090 -3.598179 0.293972 31 1 0 4.885577 -2.620175 1.583519 32 1 0 3.854820 -3.539920 0.450830 33 8 0 1.552004 3.099326 1.698760 34 1 0 0.937041 3.841813 1.648195 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5395449 0.1523096 0.1257094 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1409.7870418129 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.00D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 7.50D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999871 0.015073 -0.003915 0.003956 Ang= 1.84 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= 21370683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1258. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 385 128. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 877. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1941 830. Error on total polarization charges = 0.02561 SCF Done: E(RB3LYP) = -935.937986135 A.U. after 19 cycles NFock= 19 Conv=0.16D-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 -0.000003953 -0.000054123 0.000004170 2 8 0.000020364 0.000004453 0.000053015 3 6 0.000000148 0.000077234 -0.000038866 4 6 -0.000218567 -0.000083495 0.000172012 5 6 -0.000659349 0.000860622 0.001666444 6 6 0.000848742 -0.001710756 -0.003068747 7 6 -0.000409182 0.002986712 -0.001629266 8 6 0.001350831 -0.000288956 -0.002318282 9 6 0.003401660 0.001481418 0.002840549 10 6 -0.000057745 0.000389103 0.000093601 11 6 -0.000354859 -0.000129205 0.000165153 12 6 0.000649974 -0.000235087 -0.000449751 13 6 -0.000639813 0.000362360 0.000348679 14 6 -0.000118459 -0.002144457 -0.000794754 15 1 -0.000750089 -0.001073098 0.000114318 16 1 0.000018242 -0.000107820 0.000030236 17 7 -0.000276690 0.000400252 0.000497763 18 8 0.000273256 -0.000006828 -0.000066277 19 8 -0.000161539 -0.000210032 -0.000209031 20 1 0.000016174 0.000099698 -0.000084732 21 1 -0.000096419 0.000121652 0.000147511 22 1 0.000115893 -0.002868540 0.000849284 23 1 -0.000527419 0.000559209 -0.000185981 24 6 -0.000348065 0.000251892 0.000393299 25 6 -0.000072213 0.000071916 0.000194721 26 1 -0.000025141 0.000049120 0.000000276 27 1 -0.000110218 -0.000110680 -0.000006687 28 1 -0.001410064 0.001873255 0.000860233 29 1 -0.000000495 0.000058094 -0.000017077 30 1 0.000004798 -0.000002457 0.000001447 31 1 0.000004160 -0.000004923 -0.000002597 32 1 0.000006293 -0.000006363 -0.000013145 33 8 -0.000702599 -0.001369264 0.000650860 34 1 0.000232343 0.000759095 -0.000198378 ------------------------------------------------------------------- Cartesian Forces: Max 0.003401660 RMS 0.000923984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006145577 RMS 0.001255119 Search for a saddle point. Step number 11 out of a maximum of 178 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 --- -0.03551 0.00126 0.00208 0.00393 0.00554 Eigenvalues --- 0.00640 0.01266 0.01313 0.01492 0.01704 Eigenvalues --- 0.01720 0.01739 0.01776 0.01933 0.01968 Eigenvalues --- 0.02049 0.02176 0.02243 0.02309 0.02339 Eigenvalues --- 0.02481 0.02538 0.02633 0.02790 0.02808 Eigenvalues --- 0.03042 0.03238 0.03733 0.05591 0.07580 Eigenvalues --- 0.08519 0.08548 0.08582 0.10223 0.10884 Eigenvalues --- 0.10906 0.11134 0.11253 0.11382 0.11691 Eigenvalues --- 0.11801 0.12439 0.12555 0.12755 0.13762 Eigenvalues --- 0.16807 0.17364 0.17568 0.17743 0.18272 Eigenvalues --- 0.18507 0.19100 0.19621 0.19929 0.21864 Eigenvalues --- 0.21978 0.22823 0.24199 0.25027 0.26143 Eigenvalues --- 0.27600 0.31254 0.31954 0.32103 0.32882 Eigenvalues --- 0.33057 0.33819 0.34160 0.34744 0.35166 Eigenvalues --- 0.35272 0.35386 0.35494 0.35583 0.35852 Eigenvalues --- 0.36048 0.36478 0.36663 0.37135 0.38210 Eigenvalues --- 0.39043 0.40195 0.40755 0.42620 0.43696 Eigenvalues --- 0.44119 0.44804 0.46096 0.46320 0.48494 Eigenvalues --- 0.48519 0.51856 0.51884 0.52120 0.64402 Eigenvalues --- 2.81285 Eigenvectors required to have negative eigenvalues: R16 R32 D34 D35 D27 1 -0.82219 -0.34574 -0.13775 -0.13642 -0.12997 D24 D25 D22 D37 D36 1 -0.12879 -0.11504 -0.11385 0.10575 0.10442 RFO step: Lambda0=4.166557398D-05 Lambda=-1.00303438D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12166111 RMS(Int)= 0.00454264 Iteration 2 RMS(Cart)= 0.00960899 RMS(Int)= 0.00027890 Iteration 3 RMS(Cart)= 0.00004813 RMS(Int)= 0.00027775 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69874 0.00000 0.00000 -0.00039 -0.00039 2.69834 R2 2.05465 -0.00001 0.00000 0.00004 0.00004 2.05469 R3 2.06496 0.00000 0.00000 0.00010 0.00010 2.06506 R4 2.06493 0.00001 0.00000 0.00017 0.00017 2.06509 R5 2.57712 -0.00005 0.00000 0.00137 0.00137 2.57850 R6 2.64038 -0.00030 0.00000 0.00140 0.00137 2.64175 R7 2.64071 -0.00041 0.00000 -0.00128 -0.00132 2.63939 R8 2.62790 0.00027 0.00000 -0.00048 -0.00047 2.62743 R9 2.04249 0.00003 0.00000 0.00004 0.00004 2.04252 R10 2.64232 -0.00104 0.00000 0.00188 0.00192 2.64424 R11 2.04443 -0.00093 0.00000 0.00274 0.00274 2.04717 R12 2.78225 0.00161 0.00000 0.00088 0.00088 2.78314 R13 2.64955 0.00091 0.00000 -0.00271 -0.00268 2.64687 R14 2.62380 0.00417 0.00000 -0.01171 -0.01171 2.61209 R15 2.04471 0.00002 0.00000 -0.00052 -0.00020 2.04450 R16 4.10461 -0.00062 0.00000 0.09459 0.09477 4.19938 R17 2.69741 -0.00107 0.00000 0.00279 0.00279 2.70020 R18 2.05290 0.00025 0.00000 0.00054 0.00054 2.05344 R19 2.70675 -0.00044 0.00000 -0.00646 -0.00646 2.70029 R20 2.69000 0.00165 0.00000 -0.00194 -0.00195 2.68806 R21 2.58888 0.00002 0.00000 0.00177 0.00177 2.59065 R22 2.04786 0.00009 0.00000 0.00025 0.00025 2.04811 R23 2.65685 0.00006 0.00000 -0.00242 -0.00241 2.65444 R24 2.04195 -0.00001 0.00000 -0.00003 -0.00003 2.04192 R25 2.65145 0.00032 0.00000 -0.00027 -0.00027 2.65118 R26 2.67567 -0.00033 0.00000 0.00466 0.00466 2.68033 R27 2.59733 -0.00048 0.00000 0.00024 0.00024 2.59756 R28 2.04241 -0.00001 0.00000 0.00003 0.00003 2.04244 R29 2.03185 0.00050 0.00000 0.00202 0.00202 2.03387 R30 2.35967 0.00026 0.00000 -0.00255 -0.00255 2.35712 R31 2.35960 0.00030 0.00000 -0.00260 -0.00260 2.35699 R32 4.42234 -0.00010 0.00000 0.01709 0.01677 4.43911 R33 2.61783 -0.00016 0.00000 0.00202 0.00200 2.61983 R34 2.04945 0.00001 0.00000 0.00011 0.00011 2.04957 R35 2.04709 0.00000 0.00000 0.00000 0.00000 2.04710 R36 1.82437 0.00013 0.00000 0.00078 0.00078 1.82514 A1 1.84678 0.00001 0.00000 0.00014 0.00014 1.84692 A2 1.93975 -0.00001 0.00000 0.00045 0.00045 1.94021 A3 1.94018 0.00001 0.00000 0.00029 0.00029 1.94047 A4 1.91107 -0.00000 0.00000 -0.00036 -0.00036 1.91071 A5 1.91095 -0.00000 0.00000 -0.00012 -0.00012 1.91083 A6 1.91386 -0.00001 0.00000 -0.00040 -0.00040 1.91346 A7 2.06609 -0.00004 0.00000 -0.00002 -0.00002 2.06607 A8 2.17336 0.00015 0.00000 -0.00106 -0.00105 2.17231 A9 2.02684 0.00012 0.00000 -0.00003 -0.00002 2.02682 A10 2.08296 -0.00027 0.00000 0.00112 0.00109 2.08404 A11 2.08932 0.00031 0.00000 0.00090 0.00093 2.09026 A12 2.11245 -0.00014 0.00000 -0.00108 -0.00110 2.11135 A13 2.08141 -0.00017 0.00000 0.00019 0.00017 2.08158 A14 2.12711 0.00039 0.00000 -0.00416 -0.00416 2.12295 A15 2.07087 -0.00064 0.00000 0.00015 -0.00001 2.07086 A16 2.08503 0.00024 0.00000 0.00449 0.00432 2.08936 A17 2.15987 0.00370 0.00000 -0.01199 -0.01222 2.14766 A18 2.04762 -0.00090 0.00000 0.00493 0.00486 2.05247 A19 2.07539 -0.00282 0.00000 0.00623 0.00598 2.08137 A20 2.26987 0.00562 0.00000 -0.00976 -0.00975 2.26012 A21 1.96513 -0.00270 0.00000 -0.00773 -0.00817 1.95696 A22 1.67678 -0.00340 0.00000 -0.01986 -0.01984 1.65694 A23 1.97900 -0.00277 0.00000 0.02767 0.02775 2.00675 A24 1.85462 0.00160 0.00000 0.02537 0.02529 1.87990 A25 2.35383 0.00615 0.00000 -0.02513 -0.02598 2.32785 A26 1.96195 -0.00226 0.00000 0.04197 0.04109 2.00304 A27 1.96677 -0.00383 0.00000 -0.01430 -0.01514 1.95164 A28 2.03330 -0.00101 0.00000 0.00395 0.00395 2.03726 A29 2.23461 0.00115 0.00000 -0.00945 -0.00945 2.22516 A30 2.01484 -0.00016 0.00000 0.00532 0.00529 2.02013 A31 2.14637 0.00001 0.00000 -0.00328 -0.00330 2.14307 A32 2.06490 -0.00020 0.00000 0.00031 0.00032 2.06523 A33 2.07191 0.00019 0.00000 0.00296 0.00297 2.07488 A34 2.08614 0.00026 0.00000 0.00014 0.00013 2.08627 A35 2.10852 -0.00009 0.00000 0.00022 0.00023 2.10874 A36 2.08853 -0.00017 0.00000 -0.00037 -0.00036 2.08817 A37 2.08515 -0.00006 0.00000 0.00191 0.00190 2.08705 A38 2.09908 0.00008 0.00000 -0.00122 -0.00121 2.09786 A39 2.09896 -0.00002 0.00000 -0.00069 -0.00069 2.09827 A40 2.10334 0.00002 0.00000 -0.00190 -0.00191 2.10142 A41 2.08181 -0.00005 0.00000 -0.00024 -0.00024 2.08157 A42 2.09804 0.00004 0.00000 0.00214 0.00214 2.10018 A43 2.13050 -0.00007 0.00000 -0.00212 -0.00215 2.12835 A44 2.09484 0.00041 0.00000 -0.00181 -0.00180 2.09305 A45 2.05778 -0.00034 0.00000 0.00398 0.00398 2.06176 A46 2.07925 0.00004 0.00000 -0.00066 -0.00066 2.07859 A47 2.08123 0.00004 0.00000 -0.00094 -0.00094 2.08028 A48 2.12271 -0.00008 0.00000 0.00160 0.00160 2.12431 A49 2.12290 0.00065 0.00000 -0.00244 -0.00239 2.12051 A50 2.08244 -0.00019 0.00000 0.00223 0.00221 2.08465 A51 2.07783 -0.00046 0.00000 0.00021 0.00019 2.07802 A52 2.09610 -0.00019 0.00000 -0.00029 -0.00031 2.09578 A53 2.07758 0.00007 0.00000 0.00005 0.00005 2.07763 A54 2.10946 0.00012 0.00000 0.00021 0.00021 2.10968 A55 1.64689 0.00071 0.00000 0.01262 0.01075 1.65764 A56 1.45097 0.00065 0.00000 -0.05657 -0.05504 1.39592 D1 -3.13872 0.00001 0.00000 -0.00206 -0.00206 -3.14078 D2 -1.06567 0.00001 0.00000 -0.00216 -0.00216 -1.06783 D3 1.07133 -0.00000 0.00000 -0.00216 -0.00216 1.06917 D4 -0.00811 0.00018 0.00000 0.00491 0.00492 -0.00319 D5 3.12528 -0.00009 0.00000 0.00921 0.00920 3.13448 D6 -3.13542 -0.00003 0.00000 -0.00172 -0.00170 -3.13712 D7 0.00959 0.00028 0.00000 -0.00418 -0.00419 0.00540 D8 0.01463 0.00025 0.00000 -0.00614 -0.00611 0.00852 D9 -3.12355 0.00056 0.00000 -0.00861 -0.00860 -3.13214 D10 -3.13345 0.00005 0.00000 0.00524 0.00526 -3.12818 D11 -0.00209 -0.00002 0.00000 0.00111 0.00109 -0.00100 D12 0.00039 -0.00021 0.00000 0.00930 0.00931 0.00969 D13 3.13175 -0.00028 0.00000 0.00516 0.00513 3.13688 D14 -0.00799 0.00019 0.00000 -0.00123 -0.00125 -0.00924 D15 -3.12932 0.00120 0.00000 -0.02908 -0.02911 3.12476 D16 3.13025 -0.00012 0.00000 0.00119 0.00119 3.13144 D17 0.00892 0.00089 0.00000 -0.02667 -0.02667 -0.01775 D18 -3.12817 0.00071 0.00000 0.04152 0.04137 -3.08681 D19 -0.01335 -0.00063 0.00000 0.00527 0.00525 -0.00809 D20 -0.00700 -0.00032 0.00000 0.06954 0.06946 0.06246 D21 3.10783 -0.00166 0.00000 0.03330 0.03335 3.14118 D22 -0.89956 -0.00341 0.00000 -0.11604 -0.11608 -1.01564 D23 2.66578 -0.00281 0.00000 -0.15245 -0.15222 2.51356 D24 1.14623 -0.00144 0.00000 -0.10531 -0.10534 1.04089 D25 2.26920 -0.00208 0.00000 -0.07923 -0.07937 2.18982 D26 -0.44865 -0.00148 0.00000 -0.11564 -0.11552 -0.56417 D27 -1.96820 -0.00011 0.00000 -0.06850 -0.06864 -2.03683 D28 0.02876 0.00067 0.00000 -0.00208 -0.00203 0.02673 D29 -3.11711 0.00047 0.00000 -0.00131 -0.00123 -3.11834 D30 -3.13825 -0.00049 0.00000 -0.03680 -0.03701 3.10792 D31 -0.00094 -0.00070 0.00000 -0.03603 -0.03622 -0.03715 D32 0.12411 -0.00153 0.00000 -0.06745 -0.06794 0.05617 D33 -3.05977 0.00005 0.00000 0.01700 0.01729 -3.04248 D34 2.83929 -0.00210 0.00000 -0.03768 -0.03811 2.80118 D35 -0.34459 -0.00051 0.00000 0.04677 0.04712 -0.29747 D36 -1.84643 -0.00197 0.00000 -0.05800 -0.05825 -1.90468 D37 1.25286 -0.00039 0.00000 0.02645 0.02699 1.27985 D38 3.11033 -0.00247 0.00000 -0.17404 -0.17364 2.93669 D39 -0.81944 0.00283 0.00000 -0.18418 -0.18405 -1.00349 D40 3.13301 -0.00118 0.00000 0.06468 0.06405 -3.08612 D41 -0.04175 -0.00197 0.00000 0.05768 0.05708 0.01533 D42 0.03380 -0.00280 0.00000 -0.02093 -0.02033 0.01347 D43 -3.14096 -0.00359 0.00000 -0.02793 -0.02730 3.11493 D44 3.11882 -0.00016 0.00000 -0.01869 -0.01872 3.10010 D45 -0.02093 -0.00038 0.00000 -0.01618 -0.01622 -0.03715 D46 0.00616 0.00050 0.00000 -0.01230 -0.01230 -0.00614 D47 -3.13360 0.00028 0.00000 -0.00979 -0.00979 3.13980 D48 -3.11181 0.00039 0.00000 0.02303 0.02302 -3.08879 D49 0.01745 -0.00013 0.00000 0.02751 0.02750 0.04495 D50 -0.00309 -0.00040 0.00000 0.01608 0.01609 0.01300 D51 3.12617 -0.00093 0.00000 0.02056 0.02057 -3.13644 D52 -0.00236 -0.00025 0.00000 0.00078 0.00075 -0.00160 D53 3.13986 -0.00026 0.00000 -0.00038 -0.00039 3.13946 D54 3.13739 -0.00003 0.00000 -0.00174 -0.00177 3.13562 D55 -0.00358 -0.00004 0.00000 -0.00290 -0.00291 -0.00650 D56 -0.00470 -0.00013 0.00000 0.00775 0.00775 0.00305 D57 3.13819 0.00003 0.00000 0.00461 0.00461 -3.14038 D58 3.13629 -0.00012 0.00000 0.00889 0.00888 -3.13802 D59 -0.00401 0.00004 0.00000 0.00575 0.00575 0.00173 D60 0.00769 0.00022 0.00000 -0.00400 -0.00399 0.00369 D61 -3.13508 0.00035 0.00000 -0.00795 -0.00793 3.14018 D62 -3.13520 0.00006 0.00000 -0.00086 -0.00086 -3.13606 D63 0.00522 0.00020 0.00000 -0.00480 -0.00479 0.00042 D64 0.03000 -0.00017 0.00000 -0.01911 -0.01912 0.01087 D65 -3.11198 -0.00022 0.00000 -0.01950 -0.01951 -3.13149 D66 -3.11029 -0.00002 0.00000 -0.02229 -0.02228 -3.13257 D67 0.03092 -0.00007 0.00000 -0.02267 -0.02266 0.00825 D68 -0.00366 0.00006 0.00000 -0.00847 -0.00845 -0.01211 D69 -3.13317 0.00057 0.00000 -0.01282 -0.01281 3.13720 D70 3.13911 -0.00007 0.00000 -0.00449 -0.00446 3.13465 D71 0.00961 0.00043 0.00000 -0.00883 -0.00883 0.00078 D72 1.98045 0.00025 0.00000 0.15544 0.15663 2.13708 D73 -0.02271 -0.00028 0.00000 -0.00512 -0.00518 -0.02789 D74 3.12930 -0.00020 0.00000 -0.00091 -0.00092 3.12838 D75 3.12314 -0.00007 0.00000 -0.00590 -0.00598 3.11717 D76 -0.00803 0.00000 0.00000 -0.00169 -0.00172 -0.00975 Item Value Threshold Converged? Maximum Force 0.006146 0.000450 NO RMS Force 0.001255 0.000300 NO Maximum Displacement 0.535345 0.001800 NO RMS Displacement 0.123071 0.001200 NO Predicted change in Energy=-5.881311D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719790 0.241530 0.487987 2 8 0 -0.414506 -0.242948 1.796033 3 6 0 0.862875 -0.107184 2.256114 4 6 0 1.907111 0.474671 1.531340 5 6 0 3.175582 0.557979 2.094536 6 6 0 3.439066 0.081421 3.383500 7 6 0 4.752789 0.213884 4.035911 8 6 0 5.989764 -0.244119 3.622671 9 6 0 6.443184 -0.923226 2.450096 10 6 0 7.821290 -1.299554 2.417847 11 6 0 8.376225 -1.997090 1.376264 12 6 0 7.572697 -2.368798 0.285728 13 6 0 6.214293 -2.018262 0.275134 14 6 0 5.669989 -1.311819 1.321134 15 1 0 4.624991 -1.058713 1.273250 16 1 0 5.601007 -2.305711 -0.567130 17 7 0 8.131892 -3.091972 -0.798749 18 8 0 9.339782 -3.401118 -0.763027 19 8 0 7.403727 -3.402953 -1.762460 20 1 0 9.423342 -2.263644 1.383963 21 1 0 8.449700 -1.023016 3.256463 22 1 0 6.792724 -0.096267 4.339726 23 1 0 4.663543 0.392222 5.099279 24 6 0 2.372892 -0.478346 4.098894 25 6 0 1.107203 -0.588977 3.544124 26 1 0 0.292682 -1.034727 4.102111 27 1 0 2.538646 -0.837259 5.108859 28 1 0 3.975166 0.997983 1.510895 29 1 0 1.744283 0.863563 0.536101 30 1 0 -1.775626 0.032829 0.333522 31 1 0 -0.546811 1.318106 0.415642 32 1 0 -0.130719 -0.276929 -0.272546 33 8 0 4.788770 2.433918 3.944308 34 1 0 5.544563 2.530018 4.537903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427902 0.000000 3 C 2.398479 1.364481 0.000000 4 C 2.836115 2.444370 1.397956 0.000000 5 C 4.225525 3.690436 2.411880 1.390377 0.000000 6 C 5.070080 4.180344 2.818391 2.435575 1.399271 7 C 6.522089 5.650370 4.289778 3.799838 2.524861 8 C 7.421604 6.659675 5.307656 4.643100 3.301239 9 C 7.517627 6.922318 5.642995 4.834685 3.605220 10 C 8.890969 8.326548 7.061688 6.237890 5.013737 11 C 9.409460 8.973860 7.797198 6.926982 5.838747 12 C 8.695979 8.402123 7.349764 6.460320 5.583227 13 C 7.296127 7.028929 6.017821 5.132697 4.379612 14 C 6.628446 6.195892 5.043181 4.170729 3.211909 15 H 5.556433 5.131793 4.003117 3.131254 2.321419 16 H 6.895953 6.784240 5.937518 5.077299 4.600855 17 N 9.545690 9.375006 8.430881 7.543087 6.801341 18 O 10.771671 10.567353 9.582440 8.690826 7.863680 19 O 9.183588 9.152774 8.354267 7.489852 6.960072 20 H 10.486266 10.051679 8.870882 8.000863 6.892094 21 H 9.661422 9.017511 7.707098 6.929977 5.627250 22 H 8.449134 7.644347 6.285274 5.664116 4.307276 23 H 7.089922 6.091096 4.772637 4.509423 3.357079 24 C 4.808487 3.623281 2.411172 2.778043 2.394939 25 C 3.656175 2.343321 1.396707 2.412985 2.773987 26 H 3.964319 2.538705 2.143166 3.390211 3.857225 27 H 5.756183 4.477625 3.388122 3.862465 3.382088 28 H 4.864275 4.570605 3.385720 2.133337 1.083317 29 H 2.541829 2.733526 2.162793 1.080857 2.137924 30 H 1.087293 2.016839 3.267668 3.897762 5.281233 31 H 1.092782 2.088031 2.721397 2.824518 4.153636 32 H 1.092801 2.088231 2.722162 2.823413 4.151118 33 O 6.862721 6.233359 4.971905 4.238515 3.089203 34 H 7.802635 7.121635 5.837773 5.147322 3.933326 6 7 8 9 10 6 C 0.000000 7 C 1.472772 0.000000 8 C 2.582487 1.382260 0.000000 9 C 3.302315 2.581717 1.428883 0.000000 10 C 4.695047 3.784749 2.433112 1.428929 0.000000 11 C 5.720554 5.009133 3.716779 2.458241 1.370913 12 C 5.717226 5.355932 4.260883 2.837247 2.398126 13 C 4.666100 4.611065 3.795260 2.445804 2.773121 14 C 3.342377 3.246389 2.557207 1.422460 2.414752 15 H 2.675720 3.044361 2.836538 2.170057 3.403591 16 H 5.097045 5.315620 4.685693 3.424059 3.853841 17 N 7.041608 6.761728 5.678726 4.255607 3.695365 18 O 8.008759 7.559004 6.357956 4.985418 4.103699 19 O 7.371588 7.330082 6.401341 4.981699 4.698256 20 H 6.731199 5.914815 4.569436 3.437252 2.136575 21 H 5.132483 3.975502 2.606161 2.164785 1.083813 22 H 3.491843 2.085625 1.086634 2.092066 2.489873 23 H 2.130690 1.081905 2.084265 3.451911 4.474768 24 C 1.400662 2.479326 3.655600 4.414038 5.760672 25 C 2.431628 3.765201 4.895355 5.457225 6.844880 26 H 3.414955 4.632059 5.771626 6.369479 7.719250 27 H 2.152113 2.675547 3.804049 4.724598 5.946562 28 H 2.152706 2.755942 3.171911 3.265617 4.570985 29 H 3.404661 4.660672 5.364511 5.379188 6.719379 30 H 6.041336 7.507375 8.437801 8.540654 9.910623 31 H 5.121014 6.512405 7.446637 7.617257 8.993669 32 H 5.122348 6.530877 7.254937 7.144696 8.456857 33 O 2.769557 2.222214 2.952578 4.029909 5.046293 34 H 3.429489 2.498675 2.954943 4.134168 4.933938 11 12 13 14 15 11 C 0.000000 12 C 1.404668 0.000000 13 C 2.426291 1.402944 0.000000 14 C 2.792194 2.410305 1.374571 0.000000 15 H 3.868193 3.373499 2.107807 1.076279 0.000000 16 H 3.402038 2.149165 1.080812 2.134976 2.427882 17 N 2.447273 1.418369 2.446071 3.704567 4.552546 18 O 2.734283 2.299600 3.571940 4.709170 5.644691 19 O 3.574045 2.300675 2.735674 4.109409 4.736283 20 H 1.080539 2.154545 3.404073 3.872671 4.948564 21 H 2.118813 3.377207 3.856927 3.399368 4.308458 22 H 3.860403 4.712500 4.533162 3.442382 3.876679 23 H 5.775262 6.265515 5.611384 4.265098 4.092089 24 C 6.764562 6.719525 5.634611 4.391067 3.659650 25 C 7.714990 7.455704 6.229889 5.126714 4.213354 26 H 8.584873 8.327253 7.118888 6.060201 5.174160 27 H 7.025297 7.137918 6.186279 4.937345 4.371930 28 H 5.325214 5.077251 3.954558 2.871170 2.169965 29 H 7.271304 6.669427 5.324848 4.556285 3.540765 30 H 10.405189 9.652008 8.249193 7.630245 6.560675 31 H 9.567335 8.918327 7.540797 6.810655 5.756066 32 H 8.834344 8.001888 6.602376 6.104017 5.061369 33 O 6.252880 6.648424 5.942799 4.657052 4.399982 34 H 6.205560 6.796522 6.269497 5.012289 4.937870 16 17 18 19 20 16 H 0.000000 17 N 2.660307 0.000000 18 O 3.900863 1.247336 0.000000 19 O 2.425398 1.247266 2.178803 0.000000 20 H 4.291710 2.667996 2.431130 3.908561 0.000000 21 H 4.937633 4.563587 4.754357 5.652234 2.448141 22 H 5.511721 6.096847 6.591481 6.967365 4.511564 23 H 6.345539 7.678267 8.403765 8.306348 6.596429 24 C 5.960853 7.999001 8.984343 8.259425 7.763181 25 C 6.328021 8.629703 9.707473 8.701983 8.753797 26 H 7.183003 9.471214 10.541319 9.516757 9.605598 27 H 6.614473 8.442036 9.343868 8.801524 7.956662 28 H 4.227995 6.272205 7.300816 6.468240 6.351137 29 H 5.112312 7.630834 8.807204 7.450896 8.334641 30 H 7.790678 10.450136 11.685321 10.022887 11.480161 31 H 7.203718 9.810373 11.018397 9.499663 10.638164 32 H 6.087316 8.744833 9.984564 8.292150 9.898037 33 O 6.593700 8.013022 8.770311 8.571713 7.078256 34 H 7.031985 8.171958 8.813734 8.851622 6.926143 21 22 23 24 25 21 H 0.000000 22 H 2.185839 0.000000 23 H 4.442280 2.312781 0.000000 24 C 6.159054 4.442848 2.646836 0.000000 25 C 7.360938 5.762022 4.003600 1.386354 0.000000 26 H 8.200744 6.571736 4.704780 2.153333 1.083276 27 H 6.197293 4.386094 2.454975 1.084584 2.135198 28 H 5.210844 4.139843 3.703688 3.382983 3.857159 29 H 7.478113 6.393402 5.437539 3.858674 3.400580 30 H 10.687174 9.459543 8.019009 5.625791 4.359508 31 H 9.720511 8.442018 7.066930 5.031724 4.019966 32 H 9.307747 8.321043 7.231128 5.041639 4.024524 33 O 5.081922 3.251772 2.349076 3.787036 4.780374 34 H 4.765077 2.914542 2.379393 4.393459 5.514154 26 27 28 29 30 26 H 0.000000 27 H 2.469188 0.000000 28 H 4.940345 4.286846 0.000000 29 H 4.292678 4.943068 2.438264 0.000000 30 H 4.429429 6.494139 5.948894 3.622281 0.000000 31 H 4.453159 6.015973 4.663726 2.338853 1.780075 32 H 4.459950 6.033158 4.654499 2.338860 1.780165 33 O 5.680774 4.137612 2.940299 4.832265 7.867292 34 H 6.362356 4.549734 3.738036 5.764860 8.803291 31 32 33 34 31 H 0.000000 32 H 1.786301 0.000000 33 O 6.493453 7.023668 0.000000 34 H 7.454301 7.951616 0.965823 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 4.777861 -2.915384 0.647422 2 8 0 4.721619 -1.926357 -0.380957 3 6 0 3.776480 -0.946668 -0.287510 4 6 0 2.846495 -0.841096 0.750885 5 6 0 1.920979 0.196469 0.745696 6 6 0 1.898912 1.155202 -0.273275 7 6 0 0.977467 2.304111 -0.275357 8 6 0 -0.404184 2.323026 -0.238959 9 6 0 -1.397080 1.301220 -0.130443 10 6 0 -2.761292 1.721074 -0.197421 11 6 0 -3.811790 0.841288 -0.154603 12 6 0 -3.557679 -0.535624 -0.042196 13 6 0 -2.232870 -0.991849 0.028454 14 6 0 -1.187270 -0.100286 -0.007351 15 1 0 -0.185847 -0.489932 0.053509 16 1 0 -2.043209 -2.052266 0.116199 17 7 0 -4.633876 -1.458462 0.001840 18 8 0 -5.803177 -1.030588 -0.072361 19 8 0 -4.387029 -2.676009 0.112832 20 1 0 -4.831836 1.194069 -0.205749 21 1 0 -2.969337 2.780703 -0.289909 22 1 0 -0.848960 3.308487 -0.347652 23 1 0 1.435852 3.193347 -0.687257 24 6 0 2.853462 1.041503 -1.291980 25 6 0 3.769200 0.000863 -1.313629 26 1 0 4.495337 -0.084116 -2.112999 27 1 0 2.877391 1.780920 -2.085083 28 1 0 1.198389 0.251993 1.550902 29 1 0 2.835113 -1.555254 1.562119 30 1 0 5.591393 -3.582490 0.372937 31 1 0 4.990028 -2.462626 1.619105 32 1 0 3.844828 -3.481667 0.702075 33 8 0 1.715864 3.144881 1.644568 34 1 0 1.257623 3.989558 1.547870 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5294479 0.1550033 0.1277521 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1411.9907486874 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.30D-06 NBF= 624 NBsUse= 620 1.00D-06 EigRej= 9.96D-07 NBFU= 620 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999934 0.010591 -0.004280 0.000785 Ang= 1.31 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 21370683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 639. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2459 339. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 512. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2577 1114. Error on total polarization charges = 0.02569 SCF Done: E(RB3LYP) = -935.938170824 A.U. after 17 cycles NFock= 17 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 0.000023492 -0.000010105 0.000038924 2 8 -0.000108615 -0.000028373 -0.000014557 3 6 0.000235209 0.000176058 -0.000390481 4 6 -0.000552975 -0.000485300 0.000022609 5 6 -0.000648705 -0.002373775 0.000871442 6 6 0.000492337 0.002137661 -0.004463145 7 6 0.000348097 0.000758339 0.000034111 8 6 0.000679311 -0.002342305 -0.000848528 9 6 0.002525931 0.000968533 0.000075911 10 6 -0.000160037 0.000380502 0.000031675 11 6 0.000271784 -0.000136417 -0.000331104 12 6 0.000043335 0.000268232 0.000373518 13 6 -0.000116535 0.000197628 -0.000222762 14 6 -0.000154584 -0.001437785 -0.000632967 15 1 -0.000413150 -0.001158919 0.000083731 16 1 -0.000038115 -0.000034365 0.000088387 17 7 0.000155346 -0.000100772 -0.000264355 18 8 -0.000071064 0.000028857 0.000043832 19 8 -0.000052821 0.000026812 0.000067112 20 1 -0.000001117 -0.000045851 -0.000006165 21 1 0.000049556 -0.000105717 -0.000030729 22 1 -0.002172334 0.000116683 0.002144163 23 1 0.001627859 0.000115145 0.000107037 24 6 -0.000764169 0.000318216 0.000042593 25 6 0.000071220 0.000108596 0.000314500 26 1 -0.000009822 0.000014965 0.000030381 27 1 -0.000051366 0.000056161 -0.000009895 28 1 -0.001634635 0.002087567 0.002308730 29 1 0.000026106 -0.000037626 -0.000074020 30 1 -0.000010730 -0.000005608 0.000004342 31 1 -0.000006471 0.000005522 -0.000002970 32 1 0.000006688 -0.000006095 0.000019806 33 8 0.000320404 0.000070889 0.001046899 34 1 0.000090573 0.000472649 -0.000458026 ------------------------------------------------------------------- Cartesian Forces: Max 0.004463145 RMS 0.000878439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006183373 RMS 0.001100499 Search for a saddle point. Step number 12 out of a maximum of 178 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 --- -0.03581 0.00038 0.00374 0.00407 0.00602 Eigenvalues --- 0.00640 0.01266 0.01310 0.01491 0.01703 Eigenvalues --- 0.01721 0.01739 0.01776 0.01939 0.01972 Eigenvalues --- 0.02050 0.02228 0.02256 0.02314 0.02355 Eigenvalues --- 0.02475 0.02537 0.02638 0.02791 0.02806 Eigenvalues --- 0.03043 0.03254 0.03736 0.05597 0.07579 Eigenvalues --- 0.08520 0.08551 0.08593 0.10224 0.10883 Eigenvalues --- 0.10906 0.11142 0.11253 0.11383 0.11691 Eigenvalues --- 0.11801 0.12440 0.12556 0.12755 0.13806 Eigenvalues --- 0.16807 0.17364 0.17571 0.17754 0.18272 Eigenvalues --- 0.18506 0.19100 0.19612 0.19926 0.21864 Eigenvalues --- 0.21978 0.22798 0.24189 0.25020 0.26140 Eigenvalues --- 0.27599 0.31269 0.31955 0.32102 0.32882 Eigenvalues --- 0.33057 0.33818 0.34160 0.34735 0.35161 Eigenvalues --- 0.35203 0.35384 0.35482 0.35581 0.35852 Eigenvalues --- 0.36049 0.36478 0.36664 0.37135 0.38208 Eigenvalues --- 0.39041 0.40196 0.40755 0.42631 0.43694 Eigenvalues --- 0.44119 0.44803 0.46096 0.46319 0.48494 Eigenvalues --- 0.48518 0.51856 0.51884 0.52119 0.64402 Eigenvalues --- 2.81426 Eigenvectors required to have negative eigenvalues: R16 R32 D35 D34 D27 1 0.82771 0.34437 0.14055 0.13718 0.12163 D24 D36 D37 D25 D22 1 0.11856 -0.11000 -0.10663 0.10640 0.10334 RFO step: Lambda0=1.600007152D-05 Lambda=-8.01688084D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07311553 RMS(Int)= 0.00978694 Iteration 2 RMS(Cart)= 0.01041299 RMS(Int)= 0.00076358 Iteration 3 RMS(Cart)= 0.00035428 RMS(Int)= 0.00067274 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00067274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69834 -0.00007 0.00000 0.00014 0.00014 2.69848 R2 2.05469 0.00001 0.00000 -0.00003 -0.00003 2.05465 R3 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R4 2.06509 -0.00001 0.00000 -0.00010 -0.00010 2.06500 R5 2.57850 0.00008 0.00000 -0.00120 -0.00120 2.57729 R6 2.64175 -0.00065 0.00000 -0.00408 -0.00408 2.63768 R7 2.63939 -0.00033 0.00000 0.00382 0.00378 2.64318 R8 2.62743 0.00056 0.00000 0.00343 0.00347 2.63090 R9 2.04252 0.00005 0.00000 -0.00001 -0.00001 2.04252 R10 2.64424 -0.00197 0.00000 -0.01456 -0.01452 2.62972 R11 2.04717 -0.00160 0.00000 -0.00219 -0.00219 2.04498 R12 2.78314 0.00301 0.00000 0.00559 0.00559 2.78873 R13 2.64687 0.00087 0.00000 0.00714 0.00713 2.65399 R14 2.61209 0.00143 0.00000 0.00424 0.00424 2.61633 R15 2.04450 -0.00004 0.00000 -0.00109 -0.00001 2.04449 R16 4.19938 0.00033 0.00000 -0.00241 -0.00269 4.19669 R17 2.70020 0.00179 0.00000 0.00280 0.00280 2.70300 R18 2.05344 -0.00017 0.00000 -0.00009 -0.00009 2.05335 R19 2.70029 0.00019 0.00000 -0.00777 -0.00777 2.69251 R20 2.68806 0.00152 0.00000 0.01372 0.01373 2.70179 R21 2.59065 0.00033 0.00000 0.00440 0.00439 2.59504 R22 2.04811 -0.00002 0.00000 -0.00007 -0.00007 2.04804 R23 2.65444 -0.00019 0.00000 -0.00306 -0.00307 2.65137 R24 2.04192 0.00001 0.00000 0.00002 0.00002 2.04194 R25 2.65118 -0.00004 0.00000 0.00466 0.00466 2.65584 R26 2.68033 0.00015 0.00000 0.00040 0.00040 2.68072 R27 2.59756 -0.00016 0.00000 -0.00448 -0.00447 2.59309 R28 2.04244 -0.00004 0.00000 -0.00037 -0.00037 2.04207 R29 2.03387 0.00013 0.00000 0.00471 0.00471 2.03858 R30 2.35712 -0.00008 0.00000 0.00025 0.00025 2.35737 R31 2.35699 -0.00003 0.00000 0.00034 0.00034 2.35733 R32 4.43911 0.00020 0.00000 -0.02761 -0.02784 4.41127 R33 2.61983 -0.00021 0.00000 -0.00328 -0.00332 2.61651 R34 2.04957 -0.00004 0.00000 -0.00033 -0.00033 2.04923 R35 2.04710 0.00002 0.00000 0.00003 0.00003 2.04712 R36 1.82514 -0.00016 0.00000 0.00037 0.00037 1.82551 A1 1.84692 -0.00001 0.00000 0.00010 0.00010 1.84702 A2 1.94021 0.00002 0.00000 -0.00038 -0.00038 1.93982 A3 1.94047 -0.00003 0.00000 -0.00051 -0.00051 1.93996 A4 1.91071 0.00000 0.00000 0.00015 0.00015 1.91086 A5 1.91083 0.00001 0.00000 0.00047 0.00047 1.91130 A6 1.91346 0.00001 0.00000 0.00018 0.00018 1.91364 A7 2.06607 0.00001 0.00000 -0.00077 -0.00077 2.06530 A8 2.17231 0.00039 0.00000 0.00191 0.00190 2.17421 A9 2.02682 0.00013 0.00000 -0.00122 -0.00123 2.02560 A10 2.08404 -0.00052 0.00000 -0.00071 -0.00072 2.08333 A11 2.09026 0.00011 0.00000 -0.00315 -0.00310 2.08716 A12 2.11135 -0.00004 0.00000 0.00274 0.00267 2.11402 A13 2.08158 -0.00007 0.00000 0.00041 0.00035 2.08193 A14 2.12295 0.00106 0.00000 0.00746 0.00726 2.13021 A15 2.07086 -0.00014 0.00000 0.00921 0.00885 2.07970 A16 2.08936 -0.00090 0.00000 -0.01637 -0.01671 2.07265 A17 2.14766 0.00388 0.00000 0.00267 0.00263 2.15029 A18 2.05247 -0.00143 0.00000 -0.00410 -0.00406 2.04842 A19 2.08137 -0.00246 0.00000 0.00191 0.00187 2.08324 A20 2.26012 0.00398 0.00000 -0.00279 -0.00294 2.25718 A21 1.95696 -0.00048 0.00000 0.02417 0.02429 1.98125 A22 1.65694 -0.00096 0.00000 0.01519 0.01513 1.67207 A23 2.00675 -0.00337 0.00000 -0.02625 -0.02631 1.98044 A24 1.87990 -0.00016 0.00000 0.00961 0.00967 1.88957 A25 2.32785 0.00618 0.00000 -0.00002 -0.00003 2.32783 A26 2.00304 -0.00591 0.00000 -0.02978 -0.02979 1.97326 A27 1.95164 -0.00028 0.00000 0.02994 0.02993 1.98157 A28 2.03726 -0.00067 0.00000 0.01845 0.01842 2.05568 A29 2.22516 0.00127 0.00000 -0.02292 -0.02293 2.20223 A30 2.02013 -0.00061 0.00000 0.00416 0.00416 2.02430 A31 2.14307 0.00030 0.00000 -0.00335 -0.00335 2.13972 A32 2.06523 -0.00005 0.00000 0.00233 0.00233 2.06756 A33 2.07488 -0.00025 0.00000 0.00102 0.00102 2.07590 A34 2.08627 -0.00001 0.00000 0.00135 0.00134 2.08761 A35 2.10874 0.00003 0.00000 -0.00029 -0.00029 2.10846 A36 2.08817 -0.00002 0.00000 -0.00106 -0.00106 2.08712 A37 2.08705 0.00016 0.00000 0.00263 0.00263 2.08968 A38 2.09786 0.00003 0.00000 -0.00092 -0.00092 2.09694 A39 2.09827 -0.00019 0.00000 -0.00171 -0.00171 2.09656 A40 2.10142 0.00007 0.00000 -0.00162 -0.00160 2.09982 A41 2.08157 0.00002 0.00000 -0.00009 -0.00010 2.08147 A42 2.10018 -0.00009 0.00000 0.00171 0.00170 2.10189 A43 2.12835 0.00009 0.00000 -0.00318 -0.00319 2.12516 A44 2.09305 0.00044 0.00000 0.00231 0.00225 2.09529 A45 2.06176 -0.00054 0.00000 0.00099 0.00093 2.06269 A46 2.07859 -0.00000 0.00000 0.00098 0.00098 2.07958 A47 2.08028 -0.00010 0.00000 -0.00088 -0.00088 2.07940 A48 2.12431 0.00010 0.00000 -0.00010 -0.00010 2.12421 A49 2.12051 0.00089 0.00000 0.00066 0.00063 2.12114 A50 2.08465 -0.00041 0.00000 0.00085 0.00087 2.08552 A51 2.07802 -0.00048 0.00000 -0.00152 -0.00151 2.07651 A52 2.09578 -0.00011 0.00000 -0.00011 -0.00017 2.09562 A53 2.07763 0.00007 0.00000 -0.00030 -0.00027 2.07736 A54 2.10968 0.00004 0.00000 0.00046 0.00048 2.11016 A55 1.65764 0.00045 0.00000 0.05196 0.04589 1.70353 A56 1.39592 0.00012 0.00000 -0.06353 -0.05766 1.33827 D1 -3.14078 -0.00001 0.00000 -0.00317 -0.00317 3.13923 D2 -1.06783 -0.00000 0.00000 -0.00313 -0.00313 -1.07097 D3 1.06917 -0.00000 0.00000 -0.00353 -0.00353 1.06564 D4 -0.00319 0.00015 0.00000 0.00337 0.00341 0.00022 D5 3.13448 -0.00012 0.00000 -0.00409 -0.00413 3.13035 D6 -3.13712 -0.00008 0.00000 -0.00555 -0.00553 3.14053 D7 0.00540 0.00027 0.00000 0.00722 0.00730 0.01270 D8 0.00852 0.00020 0.00000 0.00214 0.00224 0.01076 D9 -3.13214 0.00054 0.00000 0.01492 0.01507 -3.11708 D10 -3.12818 -0.00001 0.00000 -0.00603 -0.00597 -3.13416 D11 -0.00100 0.00005 0.00000 -0.00177 -0.00175 -0.00275 D12 0.00969 -0.00027 0.00000 -0.01308 -0.01309 -0.00339 D13 3.13688 -0.00021 0.00000 -0.00883 -0.00886 3.12801 D14 -0.00924 0.00021 0.00000 0.01459 0.01459 0.00536 D15 3.12476 0.00141 0.00000 0.06031 0.06061 -3.09781 D16 3.13144 -0.00013 0.00000 0.00203 0.00200 3.13344 D17 -0.01775 0.00107 0.00000 0.04776 0.04802 0.03027 D18 -3.08681 -0.00010 0.00000 -0.02863 -0.02872 -3.11553 D19 -0.00809 -0.00054 0.00000 -0.01965 -0.01971 -0.02780 D20 0.06246 -0.00131 0.00000 -0.07494 -0.07467 -0.01221 D21 3.14118 -0.00176 0.00000 -0.06597 -0.06566 3.07552 D22 -1.01564 -0.00174 0.00000 0.02392 0.02388 -0.99176 D23 2.51356 -0.00124 0.00000 0.04384 0.04393 2.55749 D24 1.04089 -0.00079 0.00000 0.05075 0.05080 1.09169 D25 2.18982 -0.00133 0.00000 0.01500 0.01490 2.20472 D26 -0.56417 -0.00083 0.00000 0.03493 0.03495 -0.52921 D27 -2.03683 -0.00037 0.00000 0.04184 0.04182 -1.99501 D28 0.02673 0.00049 0.00000 0.00848 0.00852 0.03525 D29 -3.11834 0.00025 0.00000 0.00577 0.00576 -3.11258 D30 3.10792 0.00030 0.00000 0.01714 0.01721 3.12513 D31 -0.03715 0.00006 0.00000 0.01443 0.01445 -0.02270 D32 0.05617 -0.00046 0.00000 0.01432 0.01422 0.07039 D33 -3.04248 -0.00018 0.00000 0.00958 0.00953 -3.03295 D34 2.80118 -0.00040 0.00000 0.00312 0.00330 2.80448 D35 -0.29747 -0.00012 0.00000 -0.00161 -0.00140 -0.29887 D36 -1.90468 -0.00162 0.00000 -0.01586 -0.01600 -1.92068 D37 1.27985 -0.00134 0.00000 -0.02060 -0.02069 1.25916 D38 2.93669 -0.00119 0.00000 -0.26369 -0.26397 2.67271 D39 -1.00349 0.00275 0.00000 -0.25466 -0.25469 -1.25818 D40 -3.08612 -0.00138 0.00000 -0.05125 -0.05130 -3.13742 D41 0.01533 -0.00179 0.00000 -0.06080 -0.06082 -0.04549 D42 0.01347 -0.00176 0.00000 -0.04770 -0.04768 -0.03421 D43 3.11493 -0.00217 0.00000 -0.05725 -0.05720 3.05772 D44 3.10010 0.00009 0.00000 -0.00584 -0.00595 3.09415 D45 -0.03715 -0.00008 0.00000 -0.00665 -0.00675 -0.04390 D46 -0.00614 0.00040 0.00000 0.00326 0.00328 -0.00286 D47 3.13980 0.00024 0.00000 0.00245 0.00249 -3.14090 D48 -3.08879 0.00002 0.00000 0.00807 0.00797 -3.08082 D49 0.04495 -0.00037 0.00000 0.02615 0.02607 0.07102 D50 0.01300 -0.00039 0.00000 -0.00111 -0.00111 0.01189 D51 -3.13644 -0.00078 0.00000 0.01697 0.01700 -3.11945 D52 -0.00160 -0.00016 0.00000 -0.00332 -0.00334 -0.00495 D53 3.13946 -0.00013 0.00000 -0.00239 -0.00239 3.13707 D54 3.13562 0.00001 0.00000 -0.00250 -0.00254 3.13308 D55 -0.00650 0.00004 0.00000 -0.00157 -0.00159 -0.00809 D56 0.00305 -0.00011 0.00000 0.00114 0.00115 0.00420 D57 -3.14038 0.00002 0.00000 0.00016 0.00017 -3.14021 D58 -3.13802 -0.00015 0.00000 0.00022 0.00021 -3.13781 D59 0.00173 -0.00001 0.00000 -0.00076 -0.00077 0.00096 D60 0.00369 0.00013 0.00000 0.00095 0.00097 0.00466 D61 3.14018 0.00030 0.00000 0.00091 0.00091 3.14108 D62 -3.13606 -0.00000 0.00000 0.00193 0.00194 -3.13411 D63 0.00042 0.00016 0.00000 0.00189 0.00188 0.00231 D64 0.01087 -0.00005 0.00000 -0.01203 -0.01203 -0.00116 D65 -3.13149 -0.00009 0.00000 -0.01218 -0.01218 3.13951 D66 -3.13257 0.00008 0.00000 -0.01301 -0.01301 3.13761 D67 0.00825 0.00004 0.00000 -0.01316 -0.01316 -0.00491 D68 -0.01211 0.00013 0.00000 -0.00086 -0.00088 -0.01299 D69 3.13720 0.00051 0.00000 -0.01863 -0.01867 3.11854 D70 3.13465 -0.00004 0.00000 -0.00081 -0.00081 3.13384 D71 0.00078 0.00034 0.00000 -0.01859 -0.01860 -0.01782 D72 2.13708 0.00094 0.00000 0.28689 0.28840 2.42548 D73 -0.02789 -0.00011 0.00000 0.00768 0.00763 -0.02027 D74 3.12838 -0.00017 0.00000 0.00335 0.00333 3.13171 D75 3.11717 0.00013 0.00000 0.01038 0.01037 3.12754 D76 -0.00975 0.00007 0.00000 0.00605 0.00607 -0.00368 Item Value Threshold Converged? Maximum Force 0.006183 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.484090 0.001800 NO RMS Displacement 0.074647 0.001200 NO Predicted change in Energy=-5.023363D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660991 0.194281 0.432744 2 8 0 -0.377664 -0.252073 1.759246 3 6 0 0.892933 -0.107445 2.233308 4 6 0 1.949021 0.450637 1.511172 5 6 0 3.207325 0.548946 2.098765 6 6 0 3.455316 0.100381 3.392520 7 6 0 4.770240 0.220921 4.051479 8 6 0 6.004529 -0.252512 3.640092 9 6 0 6.455268 -0.925828 2.461356 10 6 0 7.834268 -1.275464 2.382505 11 6 0 8.361714 -1.970850 1.322309 12 6 0 7.525129 -2.366800 0.267851 13 6 0 6.157777 -2.043977 0.304094 14 6 0 5.640259 -1.339776 1.362028 15 1 0 4.590531 -1.091772 1.344296 16 1 0 5.520481 -2.352292 -0.512317 17 7 0 8.057686 -3.087066 -0.832133 18 8 0 9.274781 -3.360217 -0.847676 19 8 0 7.296494 -3.431739 -1.758365 20 1 0 9.413306 -2.217258 1.290321 21 1 0 8.488806 -0.981950 3.194907 22 1 0 6.784869 -0.107547 4.382202 23 1 0 4.704831 0.382712 5.119209 24 6 0 2.371703 -0.431929 4.110059 25 6 0 1.114113 -0.547541 3.542423 26 1 0 0.287531 -0.968103 4.102252 27 1 0 2.520142 -0.766706 5.130761 28 1 0 4.011076 1.019836 1.548030 29 1 0 1.804600 0.820431 0.505866 30 1 0 -1.714505 -0.017593 0.267260 31 1 0 -0.484964 1.268093 0.332146 32 1 0 -0.060078 -0.346912 -0.302183 33 8 0 4.832088 2.440691 4.024822 34 1 0 5.403713 2.561911 4.794072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427976 0.000000 3 C 2.397447 1.363844 0.000000 4 C 2.835646 2.443113 1.395800 0.000000 5 C 4.226734 3.689044 2.409431 1.392214 0.000000 6 C 5.070807 4.181332 2.820065 2.435380 1.391586 7 C 6.526425 5.654995 4.295006 3.803315 2.522577 8 C 7.410524 6.653567 5.303630 4.633990 3.292776 9 C 7.484054 6.901874 5.626840 4.806638 3.585466 10 C 8.839183 8.298892 7.040501 6.194739 4.981725 11 C 9.321391 8.917501 7.751443 6.857252 5.789644 12 C 8.578979 8.315675 7.276931 6.369991 5.522432 13 C 7.177880 6.931116 5.932167 5.039224 4.318480 14 C 6.551538 6.128317 4.981452 4.105248 3.166894 15 H 5.483005 5.055713 3.928291 3.063405 2.274739 16 H 6.751946 6.660257 5.830265 4.970538 4.537138 17 N 9.401196 9.268632 8.343186 7.437891 6.733257 18 O 10.629840 10.470257 9.504123 8.587988 7.795967 19 O 9.015018 9.020895 8.245603 7.372801 6.888005 20 H 10.394345 9.997245 8.828209 7.929817 6.842490 21 H 9.629738 9.011555 7.706278 6.903337 5.607068 22 H 8.433869 7.629066 6.271574 5.651532 4.294635 23 H 7.126747 6.125689 4.806167 4.540599 3.375388 24 C 4.807497 3.621835 2.411274 2.777013 2.388658 25 C 3.656693 2.343591 1.398709 2.412346 2.769110 26 H 3.964357 2.538673 2.144807 3.389258 3.852350 27 H 5.754517 4.475403 3.387870 3.861285 3.375819 28 H 4.873768 4.574211 3.385732 2.139490 1.082157 29 H 2.544907 2.735599 2.162440 1.080854 2.139783 30 H 1.087275 2.016965 3.266827 3.897176 5.282025 31 H 1.092784 2.087830 2.721236 2.825353 4.155853 32 H 1.092750 2.087904 2.719245 2.821493 4.152474 33 O 6.937096 6.286917 5.021898 4.311708 3.150912 34 H 7.836293 7.110063 5.833533 5.212467 4.017565 6 7 8 9 10 6 C 0.000000 7 C 1.475731 0.000000 8 C 2.585403 1.384502 0.000000 9 C 3.304525 2.585120 1.430364 0.000000 10 C 4.699819 3.796434 2.444566 1.424817 0.000000 11 C 5.713887 5.015068 3.725738 2.454390 1.373236 12 C 5.693322 5.348042 4.260804 2.834161 2.399656 13 C 4.630329 4.593247 3.789686 2.447966 2.778674 14 C 3.312239 3.228909 2.550375 1.429725 2.420576 15 H 2.627768 3.014016 2.823902 2.180047 3.410785 16 H 5.052550 5.292685 4.678234 3.428024 3.859166 17 N 7.013510 6.752758 5.678992 4.252736 3.696717 18 O 7.988816 7.557589 6.363367 4.982528 4.105526 19 O 7.332267 7.312877 6.396874 4.979286 4.699524 20 H 6.729661 5.926784 4.582729 3.433525 2.138504 21 H 5.152331 4.001043 2.627147 2.162527 1.083775 22 H 3.479745 2.067848 1.086587 2.113734 2.542451 23 H 2.149989 1.081898 2.068940 3.441002 4.475765 24 C 1.404433 2.486488 3.667489 4.431440 5.790994 25 C 2.433825 3.770535 4.900280 5.462577 6.858262 26 H 3.417637 4.637999 5.780115 6.382422 7.746305 27 H 2.155892 2.683877 3.824583 4.757758 6.004305 28 H 2.134576 2.735298 3.157443 3.254819 4.536689 29 H 3.402368 4.661095 5.349204 5.338733 6.653679 30 H 6.042203 7.511932 8.427020 8.507887 9.860810 31 H 5.123988 6.522820 7.440986 7.583776 8.937745 32 H 5.119463 6.527540 7.233941 7.100847 8.389903 33 O 2.787895 2.220791 2.962428 4.051246 5.051742 34 H 3.437983 2.536330 3.100585 4.325698 5.142830 11 12 13 14 15 11 C 0.000000 12 C 1.403044 0.000000 13 C 2.428877 1.405410 0.000000 14 C 2.793949 2.409303 1.372206 0.000000 15 H 3.872348 3.375840 2.108311 1.078772 0.000000 16 H 3.403520 2.151159 1.080616 2.133706 2.429142 17 N 2.445402 1.418578 2.447182 3.702880 4.554032 18 O 2.733655 2.300556 3.574181 4.709005 5.647369 19 O 3.572036 2.300417 2.734281 4.105640 4.735418 20 H 1.080549 2.152445 3.406044 3.874403 4.952655 21 H 2.121485 3.378483 3.862435 3.406128 4.316639 22 H 3.914241 4.751852 4.557847 3.456873 3.874621 23 H 5.773084 6.248966 5.584372 4.237735 4.054274 24 C 6.783808 6.712979 5.605214 4.365697 3.606665 25 C 7.712485 7.425204 6.177754 5.086035 4.148907 26 H 8.598024 8.309141 7.074130 6.024837 5.112478 27 H 7.076597 7.159475 6.177421 4.926143 4.327758 28 H 5.284241 5.045466 3.942417 2.873430 2.199128 29 H 7.173114 6.552827 5.214949 4.484616 3.481508 30 H 10.317874 9.533605 8.128987 7.552433 6.485935 31 H 9.472850 8.796487 7.422709 6.736468 5.688063 32 H 8.729418 7.870213 6.473742 6.020733 4.989377 33 O 6.262869 6.669279 5.976079 4.694203 4.440930 34 H 6.430306 7.019920 6.476320 5.201734 5.090346 16 17 18 19 20 16 H 0.000000 17 N 2.660749 0.000000 18 O 3.901685 1.247467 0.000000 19 O 2.423234 1.247445 2.179011 0.000000 20 H 4.292065 2.664411 2.428287 3.905169 0.000000 21 H 4.942904 4.564475 4.755669 5.653139 2.451149 22 H 5.531172 6.138965 6.643128 7.001326 4.573761 23 H 6.313447 7.661558 8.396290 8.280566 6.602269 24 C 5.913455 7.987829 8.989243 8.227443 7.792463 25 C 6.254128 8.590642 9.684039 8.639374 8.759938 26 H 7.112946 9.445289 10.535400 9.462658 9.630530 27 H 6.584864 8.461948 9.385795 8.796362 8.023015 28 H 4.230198 6.237537 7.254713 6.445365 6.303116 29 H 4.991055 7.493988 8.666804 7.305380 8.230147 30 H 7.642224 10.301750 11.540391 9.846708 11.389177 31 H 7.062980 9.659184 10.865812 9.327902 10.537624 32 H 5.933663 8.584136 9.824315 8.108994 9.786688 33 O 6.635676 8.034338 8.782328 8.602557 7.082481 34 H 7.233311 8.402898 9.049093 9.079697 7.154967 21 22 23 24 25 21 H 0.000000 22 H 2.253365 0.000000 23 H 4.459115 2.260551 0.000000 24 C 6.209587 4.433431 2.669365 0.000000 25 C 7.395645 5.749460 4.030494 1.384597 0.000000 26 H 8.251326 6.560055 4.729846 2.152050 1.083291 27 H 6.278440 4.379808 2.468636 1.084408 2.132549 28 H 5.173917 4.122797 3.693311 3.370336 3.850542 29 H 7.426852 6.378887 5.466798 3.857489 3.401294 30 H 10.658737 9.443527 8.056645 5.624578 4.359888 31 H 9.684351 8.434798 7.115747 5.032222 4.019883 32 H 9.258312 8.297835 7.254530 5.038717 4.024919 33 O 5.076890 3.230262 2.334342 3.783213 4.794327 34 H 4.963273 3.033684 2.311505 4.315558 5.443894 26 27 28 29 30 26 H 0.000000 27 H 2.466362 0.000000 28 H 4.933634 4.272069 0.000000 29 H 4.293524 4.941726 2.448347 0.000000 30 H 4.429310 6.492076 5.958096 3.625372 0.000000 31 H 4.450958 6.016459 4.664160 2.339377 1.780160 32 H 4.461587 6.029149 4.676065 2.343642 1.780406 33 O 5.681449 4.105555 2.971092 4.916704 7.938533 34 H 6.254193 4.416790 3.854118 5.863027 8.821275 31 32 33 34 31 H 0.000000 32 H 1.786377 0.000000 33 O 6.578897 7.101197 0.000000 34 H 7.500618 8.017860 0.966020 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 4.661907 -2.988752 0.655402 2 8 0 4.654690 -1.981247 -0.356525 3 6 0 3.731861 -0.980986 -0.267444 4 6 0 2.783389 -0.866708 0.750199 5 6 0 1.889203 0.200335 0.739754 6 6 0 1.902348 1.165087 -0.263039 7 6 0 0.988050 2.323308 -0.282160 8 6 0 -0.396065 2.348981 -0.261868 9 6 0 -1.395793 1.332751 -0.144556 10 6 0 -2.761355 1.738723 -0.167582 11 6 0 -3.800558 0.842458 -0.117151 12 6 0 -3.527816 -0.531964 -0.045675 13 6 0 -2.195194 -0.977723 -0.021263 14 6 0 -1.162237 -0.075319 -0.061463 15 1 0 -0.152983 -0.453945 -0.019084 16 1 0 -1.993846 -2.037957 0.034345 17 7 0 -4.592641 -1.467871 0.005222 18 8 0 -5.768595 -1.051979 -0.013199 19 8 0 -4.328727 -2.685551 0.066239 20 1 0 -4.826018 1.182737 -0.132236 21 1 0 -2.984472 2.797404 -0.230683 22 1 0 -0.805183 3.347087 -0.392556 23 1 0 1.429364 3.214709 -0.707776 24 6 0 2.882999 1.045348 -1.261248 25 6 0 3.776372 -0.012381 -1.275516 26 1 0 4.522966 -0.099574 -2.055589 27 1 0 2.941887 1.793307 -2.044210 28 1 0 1.183706 0.305020 1.553620 29 1 0 2.738320 -1.586428 1.555318 30 1 0 5.463098 -3.672978 0.386894 31 1 0 4.864740 -2.558035 1.639027 32 1 0 3.712817 -3.529797 0.679916 33 8 0 1.728670 3.225213 1.607274 34 1 0 1.503123 4.143110 1.407806 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5174932 0.1581134 0.1287612 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1413.1768303738 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.08D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 8.70D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 0.001542 0.000648 0.002245 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= 21466875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1688 862. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2599 589. Error on total polarization charges = 0.02564 SCF Done: E(RB3LYP) = -935.938052223 A.U. after 14 cycles NFock= 14 Conv=0.49D-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 0.000014040 0.000006572 0.000014018 2 8 -0.000124796 -0.000128969 -0.000152618 3 6 -0.000293111 -0.000423428 0.000623369 4 6 0.000741991 0.000650041 0.000267518 5 6 -0.001155158 0.002642303 -0.001721798 6 6 0.000265316 0.000431513 0.003412326 7 6 0.000762893 -0.001605079 0.000110817 8 6 -0.000311030 -0.001129095 -0.000692524 9 6 -0.004060075 0.001280745 -0.001090561 10 6 0.000891655 -0.000570713 -0.000066353 11 6 0.000113084 0.000517079 0.000783126 12 6 -0.000696577 -0.000091073 -0.000353979 13 6 0.001218440 -0.000339578 -0.000431029 14 6 0.002059272 0.000844455 0.001194561 15 1 0.001713730 -0.002473737 0.000814313 16 1 -0.000049054 -0.000005036 -0.000063402 17 7 -0.000018141 -0.000022593 -0.000059159 18 8 -0.000065154 -0.000019229 0.000049244 19 8 0.000042366 0.000025594 -0.000019722 20 1 0.000006667 0.000018115 0.000034924 21 1 0.000008769 -0.000028523 0.000056226 22 1 0.000759182 -0.000936628 -0.000688023 23 1 -0.001703616 0.000149701 -0.000392321 24 6 0.001219149 -0.000082651 0.000129207 25 6 0.000009347 0.000069388 -0.000648884 26 1 0.000018713 -0.000014499 -0.000013588 27 1 0.000117322 0.000091634 0.000094766 28 1 -0.001137496 0.000306262 -0.000842415 29 1 -0.000036843 0.000096484 0.000059407 30 1 0.000001488 -0.000014435 -0.000010798 31 1 0.000001179 -0.000000745 -0.000015818 32 1 -0.000015893 -0.000001869 -0.000018221 33 8 -0.000852048 0.000953969 0.000204427 34 1 0.000554388 -0.000195976 -0.000567038 ------------------------------------------------------------------- Cartesian Forces: Max 0.004060075 RMS 0.000892518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009996704 RMS 0.001587047 Search for a saddle point. Step number 13 out of a maximum of 178 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 --- -0.03574 0.00040 0.00389 0.00448 0.00600 Eigenvalues --- 0.00640 0.01270 0.01322 0.01495 0.01707 Eigenvalues --- 0.01720 0.01742 0.01776 0.01948 0.01972 Eigenvalues --- 0.02057 0.02234 0.02280 0.02318 0.02379 Eigenvalues --- 0.02480 0.02539 0.02638 0.02792 0.02807 Eigenvalues --- 0.03043 0.03253 0.03733 0.05680 0.07590 Eigenvalues --- 0.08520 0.08550 0.08592 0.10247 0.10884 Eigenvalues --- 0.10906 0.11150 0.11253 0.11386 0.11693 Eigenvalues --- 0.11804 0.12441 0.12556 0.12755 0.13825 Eigenvalues --- 0.16814 0.17368 0.17572 0.17752 0.18272 Eigenvalues --- 0.18506 0.19100 0.19615 0.19925 0.21864 Eigenvalues --- 0.21979 0.22810 0.24207 0.25026 0.26180 Eigenvalues --- 0.27598 0.31280 0.31961 0.32103 0.32882 Eigenvalues --- 0.33067 0.33820 0.34160 0.34691 0.35029 Eigenvalues --- 0.35169 0.35382 0.35470 0.35580 0.35853 Eigenvalues --- 0.36055 0.36478 0.36683 0.37135 0.38209 Eigenvalues --- 0.39041 0.40204 0.40756 0.42636 0.43695 Eigenvalues --- 0.44119 0.44820 0.46095 0.46319 0.48494 Eigenvalues --- 0.48519 0.51856 0.51884 0.52119 0.64402 Eigenvalues --- 2.81780 Eigenvectors required to have negative eigenvalues: R16 R32 D35 D34 D27 1 -0.82883 -0.34193 -0.13823 -0.13506 -0.12473 D24 D36 D25 D37 D22 1 -0.12189 0.10982 -0.10832 0.10664 -0.10548 RFO step: Lambda0=9.362596627D-06 Lambda=-7.13669789D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05935004 RMS(Int)= 0.00068265 Iteration 2 RMS(Cart)= 0.00145082 RMS(Int)= 0.00004355 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00004355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69848 0.00003 0.00000 -0.00020 -0.00020 2.69829 R2 2.05465 0.00000 0.00000 0.00006 0.00006 2.05471 R3 2.06506 0.00000 0.00000 0.00004 0.00004 2.06511 R4 2.06500 0.00000 0.00000 0.00005 0.00005 2.06505 R5 2.57729 0.00019 0.00000 0.00120 0.00120 2.57849 R6 2.63768 0.00034 0.00000 0.00244 0.00244 2.64012 R7 2.64318 -0.00047 0.00000 -0.00302 -0.00302 2.64016 R8 2.63090 -0.00054 0.00000 -0.00215 -0.00214 2.62876 R9 2.04252 -0.00002 0.00000 0.00005 0.00005 2.04257 R10 2.62972 0.00352 0.00000 0.01034 0.01034 2.64006 R11 2.04498 -0.00028 0.00000 0.00052 0.00052 2.04550 R12 2.78873 -0.00050 0.00000 -0.00078 -0.00078 2.78795 R13 2.65399 -0.00090 0.00000 -0.00428 -0.00429 2.64971 R14 2.61633 0.00260 0.00000 -0.00115 -0.00115 2.61518 R15 2.04449 -0.00052 0.00000 -0.00035 -0.00028 2.04421 R16 4.19669 0.00007 0.00000 -0.00899 -0.00894 4.18775 R17 2.70300 0.00008 0.00000 -0.00385 -0.00385 2.69914 R18 2.05335 -0.00005 0.00000 -0.00025 -0.00025 2.05311 R19 2.69251 0.00125 0.00000 0.00809 0.00809 2.70061 R20 2.70179 -0.00244 0.00000 -0.01096 -0.01095 2.69084 R21 2.59504 -0.00077 0.00000 -0.00379 -0.00380 2.59124 R22 2.04804 0.00004 0.00000 0.00002 0.00002 2.04806 R23 2.65137 -0.00022 0.00000 0.00318 0.00317 2.65454 R24 2.04194 0.00000 0.00000 0.00000 0.00000 2.04195 R25 2.65584 -0.00099 0.00000 -0.00413 -0.00413 2.65171 R26 2.68072 0.00002 0.00000 -0.00049 -0.00049 2.68024 R27 2.59309 0.00100 0.00000 0.00377 0.00378 2.59688 R28 2.04207 0.00008 0.00000 0.00024 0.00024 2.04231 R29 2.03858 -0.00225 0.00000 -0.00379 -0.00379 2.03479 R30 2.35737 -0.00006 0.00000 -0.00003 -0.00003 2.35734 R31 2.35733 -0.00002 0.00000 0.00003 0.00003 2.35736 R32 4.41127 0.00078 0.00000 0.01341 0.01332 4.42459 R33 2.61651 0.00019 0.00000 0.00216 0.00215 2.61866 R34 2.04923 0.00008 0.00000 0.00016 0.00016 2.04939 R35 2.04712 -0.00002 0.00000 0.00005 0.00005 2.04717 R36 1.82551 -0.00015 0.00000 -0.00044 -0.00044 1.82508 A1 1.84702 -0.00000 0.00000 -0.00008 -0.00008 1.84694 A2 1.93982 0.00002 0.00000 0.00048 0.00048 1.94030 A3 1.93996 0.00002 0.00000 0.00026 0.00026 1.94023 A4 1.91086 -0.00000 0.00000 -0.00019 -0.00019 1.91068 A5 1.91130 -0.00003 0.00000 -0.00036 -0.00036 1.91094 A6 1.91364 -0.00001 0.00000 -0.00013 -0.00013 1.91351 A7 2.06530 0.00002 0.00000 0.00025 0.00025 2.06555 A8 2.17421 -0.00009 0.00000 -0.00071 -0.00071 2.17350 A9 2.02560 0.00007 0.00000 0.00145 0.00145 2.02705 A10 2.08333 0.00001 0.00000 -0.00071 -0.00071 2.08262 A11 2.08716 0.00030 0.00000 0.00321 0.00321 2.09037 A12 2.11402 -0.00017 0.00000 -0.00173 -0.00174 2.11228 A13 2.08193 -0.00014 0.00000 -0.00138 -0.00140 2.08053 A14 2.13021 -0.00054 0.00000 -0.00456 -0.00459 2.12562 A15 2.07970 -0.00116 0.00000 -0.00819 -0.00824 2.07147 A16 2.07265 0.00170 0.00000 0.01330 0.01325 2.08590 A17 2.15029 0.00335 0.00000 0.00683 0.00683 2.15711 A18 2.04842 -0.00043 0.00000 0.00083 0.00083 2.04925 A19 2.08324 -0.00295 0.00000 -0.00759 -0.00759 2.07566 A20 2.25718 0.00635 0.00000 0.00394 0.00395 2.26114 A21 1.98125 -0.00376 0.00000 -0.01828 -0.01820 1.96305 A22 1.67207 -0.00328 0.00000 -0.01107 -0.01108 1.66098 A23 1.98044 -0.00203 0.00000 0.01271 0.01261 1.99305 A24 1.88957 -0.00008 0.00000 0.00370 0.00370 1.89326 A25 2.32783 0.01000 0.00000 0.00735 0.00735 2.33518 A26 1.97326 -0.00357 0.00000 0.01015 0.01015 1.98340 A27 1.98157 -0.00642 0.00000 -0.01751 -0.01751 1.96406 A28 2.05568 -0.00552 0.00000 -0.01653 -0.01657 2.03911 A29 2.20223 0.00693 0.00000 0.02069 0.02066 2.22288 A30 2.02430 -0.00143 0.00000 -0.00363 -0.00363 2.02067 A31 2.13972 0.00114 0.00000 0.00295 0.00296 2.14268 A32 2.06756 -0.00058 0.00000 -0.00180 -0.00180 2.06575 A33 2.07590 -0.00056 0.00000 -0.00115 -0.00115 2.07475 A34 2.08761 -0.00023 0.00000 -0.00154 -0.00154 2.08607 A35 2.10846 0.00008 0.00000 0.00072 0.00072 2.10918 A36 2.08712 0.00015 0.00000 0.00082 0.00082 2.08794 A37 2.08968 -0.00063 0.00000 -0.00185 -0.00186 2.08782 A38 2.09694 0.00033 0.00000 0.00108 0.00108 2.09802 A39 2.09656 0.00030 0.00000 0.00078 0.00078 2.09734 A40 2.09982 0.00041 0.00000 0.00171 0.00173 2.10155 A41 2.08147 -0.00019 0.00000 0.00023 0.00022 2.08168 A42 2.10189 -0.00021 0.00000 -0.00192 -0.00193 2.09995 A43 2.12516 0.00075 0.00000 0.00239 0.00238 2.12754 A44 2.09529 -0.00010 0.00000 -0.00101 -0.00107 2.09422 A45 2.06269 -0.00064 0.00000 -0.00123 -0.00129 2.06140 A46 2.07958 -0.00006 0.00000 -0.00083 -0.00083 2.07875 A47 2.07940 0.00007 0.00000 0.00076 0.00076 2.08016 A48 2.12421 -0.00000 0.00000 0.00006 0.00006 2.12427 A49 2.12114 0.00030 0.00000 0.00092 0.00091 2.12206 A50 2.08552 -0.00029 0.00000 -0.00121 -0.00120 2.08431 A51 2.07651 -0.00001 0.00000 0.00029 0.00029 2.07680 A52 2.09562 0.00034 0.00000 0.00040 0.00039 2.09601 A53 2.07736 -0.00017 0.00000 0.00040 0.00041 2.07777 A54 2.11016 -0.00017 0.00000 -0.00081 -0.00081 2.10935 A55 1.70353 -0.00020 0.00000 -0.01947 -0.01971 1.68383 A56 1.33827 0.00023 0.00000 -0.00203 -0.00175 1.33651 D1 3.13923 -0.00001 0.00000 -0.00199 -0.00199 3.13724 D2 -1.07097 0.00000 0.00000 -0.00200 -0.00200 -1.07297 D3 1.06564 0.00002 0.00000 -0.00164 -0.00164 1.06400 D4 0.00022 0.00006 0.00000 0.00092 0.00093 0.00115 D5 3.13035 -0.00002 0.00000 0.00458 0.00457 3.13493 D6 3.14053 0.00018 0.00000 0.00762 0.00763 -3.13502 D7 0.01270 0.00011 0.00000 -0.00116 -0.00114 0.01156 D8 0.01076 0.00027 0.00000 0.00383 0.00387 0.01462 D9 -3.11708 0.00020 0.00000 -0.00495 -0.00491 -3.12198 D10 -3.13416 -0.00001 0.00000 -0.00027 -0.00025 -3.13441 D11 -0.00275 -0.00008 0.00000 -0.00165 -0.00164 -0.00439 D12 -0.00339 -0.00009 0.00000 0.00319 0.00319 -0.00020 D13 3.12801 -0.00016 0.00000 0.00181 0.00180 3.12981 D14 0.00536 -0.00010 0.00000 -0.01051 -0.01051 -0.00515 D15 -3.09781 0.00008 0.00000 -0.02777 -0.02768 -3.12549 D16 3.13344 -0.00003 0.00000 -0.00189 -0.00190 3.13155 D17 0.03027 0.00015 0.00000 -0.01915 -0.01907 0.01120 D18 -3.11553 0.00049 0.00000 0.00829 0.00825 -3.10727 D19 -0.02780 -0.00024 0.00000 0.00958 0.00956 -0.01824 D20 -0.01221 0.00025 0.00000 0.02503 0.02510 0.01290 D21 3.07552 -0.00049 0.00000 0.02632 0.02641 3.10193 D22 -0.99176 -0.00148 0.00000 -0.02377 -0.02375 -1.01552 D23 2.55749 -0.00230 0.00000 -0.02085 -0.02082 2.53667 D24 1.09169 -0.00120 0.00000 -0.02729 -0.02731 1.06438 D25 2.20472 -0.00081 0.00000 -0.02534 -0.02534 2.17938 D26 -0.52921 -0.00163 0.00000 -0.02242 -0.02241 -0.55162 D27 -1.99501 -0.00052 0.00000 -0.02886 -0.02890 -2.02391 D28 0.03525 0.00043 0.00000 -0.00224 -0.00223 0.03302 D29 -3.11258 0.00026 0.00000 -0.00152 -0.00152 -3.11410 D30 3.12513 -0.00007 0.00000 -0.00055 -0.00054 3.12459 D31 -0.02270 -0.00025 0.00000 0.00017 0.00018 -0.02253 D32 0.07039 -0.00138 0.00000 0.02759 0.02759 0.09799 D33 -3.03295 -0.00125 0.00000 0.02846 0.02846 -3.00449 D34 2.80448 -0.00088 0.00000 0.01886 0.01883 2.82331 D35 -0.29887 -0.00075 0.00000 0.01973 0.01970 -0.27917 D36 -1.92068 -0.00105 0.00000 0.03728 0.03731 -1.88337 D37 1.25916 -0.00092 0.00000 0.03815 0.03818 1.29734 D38 2.67271 -0.00249 0.00000 0.03588 0.03580 2.70851 D39 -1.25818 0.00294 0.00000 0.03590 0.03583 -1.22235 D40 -3.13742 -0.00137 0.00000 0.01473 0.01471 -3.12271 D41 -0.04549 -0.00197 0.00000 0.02810 0.02811 -0.01738 D42 -0.03421 -0.00145 0.00000 0.01432 0.01430 -0.01991 D43 3.05772 -0.00205 0.00000 0.02768 0.02770 3.08542 D44 3.09415 0.00015 0.00000 0.01407 0.01392 3.10807 D45 -0.04390 -0.00005 0.00000 0.01281 0.01269 -0.03121 D46 -0.00286 0.00043 0.00000 0.00131 0.00134 -0.00152 D47 -3.14090 0.00023 0.00000 0.00006 0.00011 -3.14080 D48 -3.08082 0.00027 0.00000 -0.01617 -0.01629 -3.09712 D49 0.07102 -0.00065 0.00000 -0.03430 -0.03439 0.03663 D50 0.01189 -0.00043 0.00000 -0.00336 -0.00335 0.00854 D51 -3.11945 -0.00134 0.00000 -0.02148 -0.02145 -3.14090 D52 -0.00495 -0.00018 0.00000 0.00133 0.00130 -0.00365 D53 3.13707 -0.00015 0.00000 0.00102 0.00102 3.13809 D54 3.13308 0.00003 0.00000 0.00259 0.00254 3.13562 D55 -0.00809 0.00006 0.00000 0.00228 0.00226 -0.00583 D56 0.00420 -0.00012 0.00000 -0.00208 -0.00207 0.00213 D57 -3.14021 0.00006 0.00000 0.00028 0.00030 -3.13991 D58 -3.13781 -0.00014 0.00000 -0.00178 -0.00179 -3.13960 D59 0.00096 0.00004 0.00000 0.00059 0.00058 0.00154 D60 0.00466 0.00012 0.00000 0.00006 0.00008 0.00474 D61 3.14108 0.00040 0.00000 0.00345 0.00345 -3.13866 D62 -3.13411 -0.00006 0.00000 -0.00231 -0.00229 -3.13640 D63 0.00231 0.00022 0.00000 0.00108 0.00108 0.00339 D64 -0.00116 -0.00002 0.00000 0.00309 0.00309 0.00193 D65 3.13951 -0.00006 0.00000 0.00292 0.00292 -3.14075 D66 3.13761 0.00015 0.00000 0.00546 0.00546 -3.14012 D67 -0.00491 0.00012 0.00000 0.00529 0.00530 0.00039 D68 -0.01299 0.00015 0.00000 0.00270 0.00268 -0.01031 D69 3.11854 0.00106 0.00000 0.02050 0.02045 3.13899 D70 3.13384 -0.00013 0.00000 -0.00074 -0.00073 3.13311 D71 -0.01782 0.00077 0.00000 0.01706 0.01704 -0.00078 D72 2.42548 -0.00094 0.00000 -0.05699 -0.05706 2.36843 D73 -0.02027 -0.00028 0.00000 -0.00402 -0.00403 -0.02430 D74 3.13171 -0.00022 0.00000 -0.00262 -0.00262 3.12909 D75 3.12754 -0.00011 0.00000 -0.00473 -0.00474 3.12280 D76 -0.00368 -0.00004 0.00000 -0.00334 -0.00333 -0.00700 Item Value Threshold Converged? Maximum Force 0.009997 0.000450 NO RMS Force 0.001587 0.000300 NO Maximum Displacement 0.212622 0.001800 NO RMS Displacement 0.059942 0.001200 NO Predicted change in Energy=-3.612603D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719572 0.210590 0.482079 2 8 0 -0.416329 -0.239180 1.802902 3 6 0 0.861472 -0.094671 2.259130 4 6 0 1.906588 0.468098 1.522319 5 6 0 3.176166 0.559688 2.083466 6 6 0 3.443002 0.107333 3.378051 7 6 0 4.762758 0.222766 4.027266 8 6 0 5.990378 -0.271208 3.622172 9 6 0 6.446135 -0.945340 2.448315 10 6 0 7.823634 -1.324519 2.415980 11 6 0 8.380170 -2.010283 1.367050 12 6 0 7.578272 -2.368086 0.270608 13 6 0 6.219609 -2.017388 0.261209 14 6 0 5.673150 -1.323000 1.313660 15 1 0 4.627350 -1.070957 1.266791 16 1 0 5.607281 -2.297927 -0.583989 17 7 0 8.138397 -3.079302 -0.821209 18 8 0 9.348116 -3.382329 -0.791401 19 8 0 7.409009 -3.386583 -1.785433 20 1 0 9.426841 -2.278665 1.373559 21 1 0 8.450677 -1.058673 3.259029 22 1 0 6.774732 -0.151070 4.364295 23 1 0 4.685935 0.401136 5.091437 24 6 0 2.372244 -0.427311 4.108598 25 6 0 1.104973 -0.542469 3.559938 26 1 0 0.288763 -0.967991 4.131167 27 1 0 2.537159 -0.764521 5.126054 28 1 0 3.969483 1.012531 1.502738 29 1 0 1.744748 0.839826 0.520356 30 1 0 -1.774752 -0.003803 0.330848 31 1 0 -0.548168 1.285222 0.382008 32 1 0 -0.127926 -0.326622 -0.263255 33 8 0 4.833812 2.436080 3.942850 34 1 0 5.438218 2.554119 4.686833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427873 0.000000 3 C 2.398081 1.364479 0.000000 4 C 2.836393 2.444364 1.397092 0.000000 5 C 4.226474 3.690926 2.411815 1.391080 0.000000 6 C 5.071917 4.182775 2.820831 2.436074 1.397060 7 C 6.528740 5.655452 4.295009 3.806922 2.531630 8 C 7.423998 6.660081 5.309871 4.651161 3.313276 9 C 7.519948 6.928827 5.652247 4.843838 3.618138 10 C 8.892857 8.333716 7.071691 6.246882 5.025909 11 C 9.408547 8.983606 7.810006 6.933523 5.848047 12 C 8.691865 8.413906 7.364648 6.463646 5.588994 13 C 7.291427 7.040918 6.033089 5.135192 4.384574 14 C 6.626486 6.204497 5.055190 4.175950 3.220565 15 H 5.554071 5.139841 4.014935 3.136324 2.330642 16 H 6.888994 6.798498 5.954861 5.077653 4.603434 17 N 9.538635 9.388056 8.446901 7.543978 6.804639 18 O 10.765183 10.580841 9.598831 8.692263 7.867486 19 O 9.173608 9.166145 8.370508 7.488419 6.961206 20 H 10.485267 10.061403 8.883670 8.007561 6.901532 21 H 9.665193 9.023064 7.715253 6.940626 5.641056 22 H 8.447898 7.634125 6.277065 5.670892 4.319379 23 H 7.106476 6.103899 4.784800 4.524142 3.369337 24 C 4.808106 3.623227 2.411144 2.776226 2.391991 25 C 3.656402 2.343826 1.397110 2.411581 2.772104 26 H 3.965052 2.539516 2.143644 3.389070 3.855384 27 H 5.755314 4.476876 3.387606 3.860553 3.379231 28 H 4.865397 4.570802 3.384931 2.133618 1.082434 29 H 2.543674 2.734856 2.162591 1.080882 2.137931 30 H 1.087308 2.016842 3.267446 3.898019 5.282119 31 H 1.092807 2.088090 2.723009 2.827336 4.158368 32 H 1.092779 2.088019 2.719400 2.821188 4.148454 33 O 6.911571 6.269002 5.001910 4.277916 3.118645 34 H 7.816038 7.098965 5.818628 5.180544 3.983987 6 7 8 9 10 6 C 0.000000 7 C 1.475317 0.000000 8 C 2.586893 1.383894 0.000000 9 C 3.315319 2.586758 1.428324 0.000000 10 C 4.708048 3.789366 2.434171 1.429099 0.000000 11 C 5.736205 5.014871 3.717669 2.458399 1.371226 12 C 5.734488 5.362100 4.260433 2.836960 2.398303 13 C 4.683876 4.617780 3.794439 2.446228 2.774167 14 C 3.358738 3.252978 2.556586 1.423930 2.416546 15 H 2.692297 3.051602 2.836418 2.172501 3.406048 16 H 5.115383 5.322667 4.684672 3.424622 3.854810 17 N 7.059402 6.768035 5.678293 4.255270 3.695637 18 O 8.026982 7.565830 6.358704 4.985596 4.104379 19 O 7.389061 7.336042 6.400021 4.981105 4.698499 20 H 6.746651 5.920556 4.571151 3.437653 2.137127 21 H 5.143009 3.979073 2.608648 2.165246 1.083784 22 H 3.484232 2.073977 1.086457 2.099957 2.504617 23 H 2.137030 1.081748 2.076622 3.449261 4.470023 24 C 1.402165 2.478663 3.654021 4.429614 5.778199 25 C 2.433456 3.766082 4.893326 5.470469 6.860076 26 H 3.416538 4.630910 5.766542 6.383239 7.735842 27 H 2.153183 2.671209 3.798650 4.741632 5.966985 28 H 2.147875 2.761568 3.197500 3.295631 4.598945 29 H 3.403973 4.667716 5.374108 5.385804 6.725372 30 H 6.043405 7.513579 8.438102 8.541261 9.910654 31 H 5.127683 6.528603 7.461483 7.626619 9.001936 32 H 5.118491 6.529103 7.247983 7.138186 8.449935 33 O 2.770634 2.216063 2.961399 4.033265 5.041078 34 H 3.417683 2.515250 3.069341 4.274702 5.088301 11 12 13 14 15 11 C 0.000000 12 C 1.404723 0.000000 13 C 2.427129 1.403225 0.000000 14 C 2.793415 2.410322 1.374207 0.000000 15 H 3.869890 3.373851 2.107657 1.076764 0.000000 16 H 3.402676 2.149433 1.080744 2.134454 2.427161 17 N 2.447393 1.418320 2.445615 3.704012 4.551994 18 O 2.734656 2.299761 3.571919 4.709299 5.644842 19 O 3.574284 2.300716 2.734613 4.108036 4.734535 20 H 1.080551 2.154461 3.404691 3.873897 4.950260 21 H 2.118990 3.377323 3.857943 3.401322 4.311264 22 H 3.875252 4.724310 4.541653 3.448663 3.879687 23 H 5.773506 6.266945 5.615382 4.268353 4.098586 24 C 6.790954 6.752740 5.668595 4.417003 3.684514 25 C 7.738974 7.487067 6.262308 5.150071 4.236149 26 H 8.613802 8.366667 7.159102 6.087364 5.199864 27 H 7.058527 7.180501 6.228710 4.967966 4.399626 28 H 5.348830 5.096084 3.973019 2.897057 2.197585 29 H 7.271096 6.662063 5.315564 4.554063 3.538029 30 H 10.402985 9.647410 8.244342 7.627413 6.557569 31 H 9.567961 8.910561 7.531576 6.809962 5.755033 32 H 8.824982 7.989873 6.589762 6.093595 5.050517 33 O 6.243520 6.640590 5.942078 4.663455 4.416245 34 H 6.364731 6.950609 6.410569 5.144467 5.049293 16 17 18 19 20 16 H 0.000000 17 N 2.659580 0.000000 18 O 3.900358 1.247452 0.000000 19 O 2.423811 1.247460 2.179049 0.000000 20 H 4.292016 2.667979 2.431322 3.908754 0.000000 21 H 4.938566 4.563858 4.755077 5.652507 2.448729 22 H 5.518826 6.109302 6.606401 6.977822 4.528227 23 H 6.351715 7.680646 8.405851 8.309831 6.593947 24 C 5.998753 8.036452 9.022467 8.298547 7.789434 25 C 6.365889 8.665969 9.744145 8.740872 8.777705 26 H 7.231049 9.518425 10.589268 9.568367 9.634663 27 H 6.661949 8.491290 9.394591 8.853179 7.990091 28 H 4.242163 6.286785 7.314887 6.480325 6.374278 29 H 5.097474 7.618274 8.795369 7.433912 8.334716 30 H 7.784237 10.443009 11.678702 10.013156 11.477714 31 H 7.187605 9.795571 11.004516 9.478408 10.638856 32 H 6.073016 8.730444 9.970540 8.275613 9.888539 33 O 6.595555 8.002248 8.754768 8.564360 7.065832 34 H 7.166065 8.328560 8.974395 9.003676 7.088208 21 22 23 24 25 21 H 0.000000 22 H 2.203213 0.000000 23 H 4.434190 2.279636 0.000000 24 C 6.169905 4.418550 2.646783 0.000000 25 C 7.369965 5.739891 4.007390 1.385737 0.000000 26 H 8.208879 6.541369 4.704440 2.152612 1.083315 27 H 6.208221 4.348980 2.444830 1.084492 2.133819 28 H 5.239804 4.172757 3.710239 3.378584 3.854286 29 H 7.488265 6.407689 5.453239 3.856796 3.399870 30 H 10.688610 9.454314 8.035400 5.625685 4.360045 31 H 9.733977 8.458511 7.096208 5.034784 4.021513 32 H 9.302409 8.312143 7.237100 5.037270 4.022864 33 O 5.075689 3.261615 2.341392 3.779656 4.787757 34 H 4.915872 3.034526 2.316240 4.315492 5.443873 26 27 28 29 30 26 H 0.000000 27 H 2.467080 0.000000 28 H 4.937490 4.282276 0.000000 29 H 4.292558 4.941083 2.438103 0.000000 30 H 4.430595 6.493478 5.949999 3.624155 0.000000 31 H 4.453495 6.018858 4.662571 2.339868 1.780087 32 H 4.460485 6.028190 4.658414 2.341272 1.780226 33 O 5.681605 4.113202 2.954269 4.878915 7.916609 34 H 6.263458 4.429721 3.830422 5.825809 8.805935 31 32 33 34 31 H 0.000000 32 H 1.786339 0.000000 33 O 6.555134 7.067014 0.000000 34 H 7.481874 7.986488 0.965789 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 4.759796 -2.946963 0.615603 2 8 0 4.725947 -1.931059 -0.387200 3 6 0 3.785089 -0.948401 -0.282445 4 6 0 2.842683 -0.860576 0.745185 5 6 0 1.921522 0.181796 0.750330 6 6 0 1.911064 1.159652 -0.247400 7 6 0 0.980499 2.304415 -0.258687 8 6 0 -0.403352 2.315216 -0.260252 9 6 0 -1.399978 1.297878 -0.151293 10 6 0 -2.763401 1.720373 -0.221284 11 6 0 -3.815854 0.842956 -0.168929 12 6 0 -3.564050 -0.533511 -0.045710 13 6 0 -2.240007 -0.992837 0.024796 14 6 0 -1.192308 -0.104731 -0.020385 15 1 0 -0.191458 -0.497395 0.039059 16 1 0 -2.052743 -2.053251 0.116783 17 7 0 -4.641665 -1.454122 0.007723 18 8 0 -5.810824 -1.024178 -0.058237 19 8 0 -4.396196 -2.672192 0.118206 20 1 0 -4.835434 1.196932 -0.221368 21 1 0 -2.969593 2.779578 -0.322064 22 1 0 -0.831155 3.303264 -0.405629 23 1 0 1.431282 3.199772 -0.665268 24 6 0 2.884359 1.066881 -1.252465 25 6 0 3.798758 0.026121 -1.283463 26 1 0 4.538519 -0.040243 -2.072082 27 1 0 2.922314 1.823218 -2.028761 28 1 0 1.208963 0.241484 1.562955 29 1 0 2.819048 -1.589248 1.543172 30 1 0 5.570158 -3.614871 0.333730 31 1 0 4.964248 -2.521834 1.601347 32 1 0 3.820615 -3.504908 0.643915 33 8 0 1.687278 3.155103 1.661659 34 1 0 1.418334 4.065347 1.483123 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5279389 0.1547009 0.1273078 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1410.7435938174 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.04D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 8.31D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 -0.002964 -0.000053 -0.001675 Ang= -0.39 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21531123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2144. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1604 929. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2144. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1979 1893. Error on total polarization charges = 0.02564 SCF Done: E(RB3LYP) = -935.938392547 A.U. after 14 cycles NFock= 14 Conv=0.45D-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 -0.000008481 -0.000003600 0.000026130 2 8 -0.000027124 -0.000004688 -0.000003310 3 6 0.000160582 0.000062579 -0.000130405 4 6 -0.000190560 -0.000200520 -0.000108622 5 6 -0.000567829 -0.000204454 0.000861518 6 6 0.000601755 0.001216636 -0.001814170 7 6 -0.000183377 -0.000094238 -0.000812323 8 6 -0.000721542 -0.001423417 0.000462157 9 6 0.002130116 0.001079737 -0.000165197 10 6 -0.000307534 0.000081018 0.000020537 11 6 -0.000008640 -0.000103716 -0.000247507 12 6 0.000063485 0.000203714 0.000187605 13 6 -0.000107721 -0.000069385 -0.000021392 14 6 0.000261425 -0.000784762 -0.000032366 15 1 -0.000240419 -0.000935363 0.000285792 16 1 -0.000006899 -0.000003970 0.000010517 17 7 0.000120236 -0.000082252 -0.000215990 18 8 -0.000113862 -0.000010404 0.000047276 19 8 0.000073051 0.000082699 0.000086176 20 1 -0.000002050 0.000007617 0.000005949 21 1 -0.000023784 -0.000032624 -0.000001780 22 1 -0.000493123 0.000111902 0.000466590 23 1 0.000254548 -0.000208041 0.000046598 24 6 -0.000127582 0.000002822 0.000004709 25 6 0.000026728 -0.000001133 0.000112733 26 1 0.000003985 -0.000012562 0.000002458 27 1 0.000007756 0.000028034 0.000039648 28 1 -0.000806711 0.000926101 0.000880003 29 1 -0.000040288 0.000030089 -0.000018093 30 1 -0.000002323 0.000001724 0.000000315 31 1 0.000005777 -0.000000390 0.000001791 32 1 0.000005294 -0.000000194 0.000002994 33 8 -0.000367517 0.000105618 0.000560101 34 1 0.000632628 0.000235422 -0.000540439 ------------------------------------------------------------------- Cartesian Forces: Max 0.002130116 RMS 0.000461824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004513722 RMS 0.000731192 Search for a saddle point. Step number 14 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03527 -0.00222 0.00253 0.00395 0.00587 Eigenvalues --- 0.00645 0.01262 0.01306 0.01494 0.01702 Eigenvalues --- 0.01723 0.01771 0.01785 0.01963 0.01970 Eigenvalues --- 0.02083 0.02239 0.02294 0.02325 0.02444 Eigenvalues --- 0.02511 0.02540 0.02640 0.02797 0.02813 Eigenvalues --- 0.03046 0.03246 0.03733 0.05954 0.07759 Eigenvalues --- 0.08520 0.08554 0.08633 0.10283 0.10884 Eigenvalues --- 0.10906 0.11171 0.11254 0.11384 0.11705 Eigenvalues --- 0.11801 0.12446 0.12557 0.12755 0.13857 Eigenvalues --- 0.16855 0.17378 0.17576 0.17752 0.18272 Eigenvalues --- 0.18506 0.19102 0.19618 0.19927 0.21863 Eigenvalues --- 0.21984 0.22792 0.24279 0.25053 0.26264 Eigenvalues --- 0.27600 0.31293 0.31977 0.32102 0.32882 Eigenvalues --- 0.33078 0.33826 0.34160 0.34702 0.35060 Eigenvalues --- 0.35173 0.35382 0.35471 0.35581 0.35854 Eigenvalues --- 0.36073 0.36478 0.36727 0.37137 0.38210 Eigenvalues --- 0.39043 0.40217 0.40759 0.42651 0.43695 Eigenvalues --- 0.44119 0.44824 0.46097 0.46309 0.48494 Eigenvalues --- 0.48518 0.51856 0.51885 0.52120 0.64402 Eigenvalues --- 2.81512 Eigenvectors required to have negative eigenvalues: R16 R32 D35 D34 D27 1 -0.82912 -0.34708 -0.14891 -0.14526 -0.11859 D24 A55 D25 R14 D22 1 -0.11509 0.10553 -0.10163 0.10156 -0.09813 RFO step: Lambda0=2.829347445D-06 Lambda=-2.48543017D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10841633 RMS(Int)= 0.01985006 Iteration 2 RMS(Cart)= 0.02339985 RMS(Int)= 0.00184814 Iteration 3 RMS(Cart)= 0.00152574 RMS(Int)= 0.00098977 Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00098977 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69829 -0.00002 0.00000 -0.00039 -0.00039 2.69790 R2 2.05471 0.00000 0.00000 0.00003 0.00003 2.05475 R3 2.06511 0.00000 0.00000 0.00009 0.00009 2.06520 R4 2.06505 0.00000 0.00000 -0.00003 -0.00003 2.06502 R5 2.57849 0.00001 0.00000 0.00057 0.00057 2.57906 R6 2.64012 -0.00031 0.00000 0.00087 0.00087 2.64099 R7 2.64016 -0.00014 0.00000 0.00022 0.00019 2.64034 R8 2.62876 0.00021 0.00000 -0.00054 -0.00051 2.62825 R9 2.04257 0.00003 0.00000 -0.00014 -0.00014 2.04243 R10 2.64006 -0.00077 0.00000 -0.00520 -0.00517 2.63489 R11 2.04550 -0.00068 0.00000 0.00204 0.00204 2.04754 R12 2.78795 0.00077 0.00000 0.00771 0.00771 2.79566 R13 2.64971 0.00026 0.00000 -0.00304 -0.00304 2.64666 R14 2.61518 0.00096 0.00000 0.00391 0.00391 2.61909 R15 2.04421 -0.00013 0.00000 0.00331 0.00418 2.04839 R16 4.18775 -0.00011 0.00000 0.00425 0.00406 4.19181 R17 2.69914 0.00089 0.00000 -0.00257 -0.00257 2.69657 R18 2.05311 -0.00002 0.00000 -0.00038 -0.00038 2.05273 R19 2.70061 -0.00018 0.00000 -0.00479 -0.00481 2.69580 R20 2.69084 0.00038 0.00000 0.00003 0.00002 2.69086 R21 2.59124 0.00011 0.00000 0.00155 0.00154 2.59278 R22 2.04806 -0.00002 0.00000 -0.00027 -0.00027 2.04779 R23 2.65454 -0.00026 0.00000 -0.00118 -0.00118 2.65337 R24 2.04195 -0.00000 0.00000 -0.00017 -0.00017 2.04178 R25 2.65171 -0.00005 0.00000 0.00217 0.00219 2.65390 R26 2.68024 0.00010 0.00000 0.00011 0.00011 2.68034 R27 2.59688 -0.00000 0.00000 -0.00170 -0.00169 2.59518 R28 2.04231 -0.00000 0.00000 -0.00003 -0.00003 2.04228 R29 2.03479 0.00000 0.00000 0.00310 0.00310 2.03788 R30 2.35734 -0.00011 0.00000 0.00037 0.00037 2.35771 R31 2.35736 -0.00013 0.00000 -0.00010 -0.00010 2.35725 R32 4.42459 0.00049 0.00000 0.07163 0.07141 4.49600 R33 2.61866 -0.00009 0.00000 0.00231 0.00227 2.62094 R34 2.04939 0.00003 0.00000 0.00028 0.00028 2.04967 R35 2.04717 0.00000 0.00000 -0.00011 -0.00011 2.04706 R36 1.82508 0.00001 0.00000 -0.00045 -0.00045 1.82462 A1 1.84694 0.00001 0.00000 0.00013 0.00013 1.84707 A2 1.94030 -0.00001 0.00000 -0.00002 -0.00002 1.94028 A3 1.94023 -0.00001 0.00000 0.00017 0.00017 1.94039 A4 1.91068 0.00000 0.00000 -0.00018 -0.00018 1.91049 A5 1.91094 0.00001 0.00000 -0.00003 -0.00003 1.91090 A6 1.91351 -0.00000 0.00000 -0.00006 -0.00006 1.91345 A7 2.06555 -0.00003 0.00000 0.00039 0.00039 2.06594 A8 2.17350 0.00010 0.00000 -0.00175 -0.00174 2.17176 A9 2.02705 0.00007 0.00000 -0.00157 -0.00157 2.02548 A10 2.08262 -0.00017 0.00000 0.00335 0.00333 2.08595 A11 2.09037 -0.00002 0.00000 -0.00432 -0.00428 2.08608 A12 2.11228 -0.00002 0.00000 0.00070 0.00067 2.11295 A13 2.08053 0.00004 0.00000 0.00365 0.00362 2.08415 A14 2.12562 0.00047 0.00000 0.00075 0.00056 2.12618 A15 2.07147 -0.00022 0.00000 0.01352 0.01321 2.08467 A16 2.08590 -0.00026 0.00000 -0.01348 -0.01378 2.07212 A17 2.15711 0.00206 0.00000 -0.00135 -0.00140 2.15572 A18 2.04925 -0.00060 0.00000 0.00578 0.00580 2.05505 A19 2.07566 -0.00148 0.00000 -0.00382 -0.00388 2.07178 A20 2.26114 0.00350 0.00000 0.00657 0.00660 2.26774 A21 1.96305 -0.00107 0.00000 -0.00444 -0.00524 1.95782 A22 1.66098 -0.00129 0.00000 0.02228 0.02240 1.68338 A23 1.99305 -0.00218 0.00000 -0.00852 -0.00787 1.98518 A24 1.89326 -0.00038 0.00000 -0.03603 -0.03605 1.85722 A25 2.33518 0.00451 0.00000 -0.00900 -0.01037 2.32481 A26 1.98340 -0.00289 0.00000 -0.02588 -0.02720 1.95620 A27 1.96406 -0.00162 0.00000 0.03787 0.03645 2.00051 A28 2.03911 -0.00054 0.00000 0.02155 0.02158 2.06069 A29 2.22288 0.00090 0.00000 -0.02396 -0.02392 2.19896 A30 2.02067 -0.00038 0.00000 0.00226 0.00218 2.02286 A31 2.14268 0.00024 0.00000 -0.00313 -0.00320 2.13947 A32 2.06575 -0.00012 0.00000 0.00354 0.00357 2.06932 A33 2.07475 -0.00011 0.00000 -0.00040 -0.00037 2.07438 A34 2.08607 0.00003 0.00000 0.00173 0.00168 2.08775 A35 2.10918 -0.00003 0.00000 -0.00160 -0.00157 2.10761 A36 2.08794 -0.00001 0.00000 -0.00013 -0.00011 2.08783 A37 2.08782 -0.00004 0.00000 0.00107 0.00104 2.08886 A38 2.09802 -0.00004 0.00000 -0.00170 -0.00170 2.09633 A39 2.09734 0.00007 0.00000 0.00063 0.00064 2.09798 A40 2.10155 -0.00002 0.00000 -0.00396 -0.00399 2.09756 A41 2.08168 0.00002 0.00000 0.00189 0.00191 2.08359 A42 2.09995 -0.00000 0.00000 0.00207 0.00208 2.10204 A43 2.12754 0.00016 0.00000 0.00219 0.00206 2.12959 A44 2.09422 0.00010 0.00000 -0.00974 -0.00979 2.08442 A45 2.06140 -0.00026 0.00000 0.00739 0.00733 2.06873 A46 2.07875 -0.00003 0.00000 0.00046 0.00046 2.07921 A47 2.08016 -0.00001 0.00000 -0.00042 -0.00042 2.07974 A48 2.12427 0.00004 0.00000 -0.00004 -0.00004 2.12423 A49 2.12206 0.00037 0.00000 -0.00450 -0.00452 2.11754 A50 2.08431 -0.00019 0.00000 0.00207 0.00208 2.08640 A51 2.07680 -0.00017 0.00000 0.00244 0.00245 2.07925 A52 2.09601 -0.00006 0.00000 -0.00074 -0.00080 2.09521 A53 2.07777 0.00003 0.00000 0.00030 0.00033 2.07810 A54 2.10935 0.00002 0.00000 0.00041 0.00044 2.10979 A55 1.68383 0.00023 0.00000 -0.01050 -0.01911 1.66472 A56 1.33651 0.00029 0.00000 0.10275 0.11002 1.44653 D1 3.13724 0.00001 0.00000 -0.00695 -0.00695 3.13030 D2 -1.07297 0.00001 0.00000 -0.00710 -0.00710 -1.08007 D3 1.06400 -0.00000 0.00000 -0.00707 -0.00707 1.05693 D4 0.00115 0.00006 0.00000 0.00613 0.00612 0.00727 D5 3.13493 -0.00010 0.00000 0.01103 0.01104 -3.13722 D6 -3.13502 -0.00005 0.00000 -0.00317 -0.00318 -3.13820 D7 0.01156 0.00013 0.00000 -0.00988 -0.00992 0.00164 D8 0.01462 0.00011 0.00000 -0.00819 -0.00824 0.00638 D9 -3.12198 0.00030 0.00000 -0.01490 -0.01499 -3.13697 D10 -3.13441 0.00005 0.00000 0.01140 0.01138 -3.12303 D11 -0.00439 0.00003 0.00000 0.00868 0.00866 0.00427 D12 -0.00020 -0.00011 0.00000 0.01600 0.01603 0.01583 D13 3.12981 -0.00012 0.00000 0.01329 0.01331 -3.14006 D14 -0.00515 0.00011 0.00000 -0.01083 -0.01079 -0.01594 D15 -3.12549 0.00064 0.00000 -0.05401 -0.05430 3.10340 D16 3.13155 -0.00008 0.00000 -0.00425 -0.00416 3.12738 D17 0.01120 0.00046 0.00000 -0.04744 -0.04767 -0.03647 D18 -3.10727 0.00010 0.00000 0.00750 0.00757 -3.09970 D19 -0.01824 -0.00032 0.00000 0.02118 0.02126 0.00302 D20 0.01290 -0.00044 0.00000 0.05136 0.05110 0.06399 D21 3.10193 -0.00086 0.00000 0.06504 0.06478 -3.11647 D22 -1.01552 -0.00116 0.00000 -0.12610 -0.12610 -1.14162 D23 2.53667 -0.00122 0.00000 -0.10465 -0.10480 2.43186 D24 1.06438 -0.00100 0.00000 -0.15114 -0.15108 0.91330 D25 2.17938 -0.00076 0.00000 -0.14025 -0.14019 2.03919 D26 -0.55162 -0.00082 0.00000 -0.11880 -0.11889 -0.67051 D27 -2.02391 -0.00061 0.00000 -0.16529 -0.16517 -2.18908 D28 0.03302 0.00033 0.00000 -0.01322 -0.01328 0.01974 D29 -3.11410 0.00019 0.00000 -0.00998 -0.01000 -3.12410 D30 3.12459 0.00004 0.00000 -0.00013 -0.00021 3.12438 D31 -0.02253 -0.00010 0.00000 0.00310 0.00307 -0.01945 D32 0.09799 -0.00074 0.00000 0.12499 0.12443 0.22241 D33 -3.00449 -0.00078 0.00000 0.01778 0.01842 -2.98608 D34 2.82331 -0.00044 0.00000 0.10409 0.10342 2.92673 D35 -0.27917 -0.00048 0.00000 -0.00312 -0.00259 -0.28175 D36 -1.88337 -0.00096 0.00000 0.12483 0.12426 -1.75911 D37 1.29734 -0.00100 0.00000 0.01762 0.01825 1.31559 D38 2.70851 -0.00086 0.00000 0.33515 0.33600 3.04451 D39 -1.22235 0.00227 0.00000 0.33867 0.33929 -0.88306 D40 -3.12271 -0.00109 0.00000 -0.00452 -0.00537 -3.12808 D41 -0.01738 -0.00155 0.00000 -0.00953 -0.01038 -0.02776 D42 -0.01991 -0.00107 0.00000 0.10077 0.10161 0.08170 D43 3.08542 -0.00153 0.00000 0.09575 0.09660 -3.10116 D44 3.10807 -0.00001 0.00000 0.01860 0.01854 3.12661 D45 -0.03121 -0.00016 0.00000 0.01204 0.01198 -0.01923 D46 -0.00152 0.00037 0.00000 0.02365 0.02365 0.02213 D47 -3.14080 0.00022 0.00000 0.01709 0.01709 -3.12370 D48 -3.09712 0.00013 0.00000 -0.02449 -0.02460 -3.12172 D49 0.03663 -0.00025 0.00000 -0.04897 -0.04895 -0.01233 D50 0.00854 -0.00033 0.00000 -0.02911 -0.02915 -0.02061 D51 -3.14090 -0.00071 0.00000 -0.05359 -0.05350 3.08878 D52 -0.00365 -0.00015 0.00000 -0.00238 -0.00240 -0.00605 D53 3.13809 -0.00014 0.00000 -0.00233 -0.00234 3.13575 D54 3.13562 -0.00000 0.00000 0.00422 0.00419 3.13980 D55 -0.00583 0.00000 0.00000 0.00427 0.00425 -0.00158 D56 0.00213 -0.00012 0.00000 -0.01478 -0.01478 -0.01264 D57 -3.13991 -0.00001 0.00000 -0.00679 -0.00678 3.13650 D58 -3.13960 -0.00013 0.00000 -0.01482 -0.01484 3.12875 D59 0.00154 -0.00001 0.00000 -0.00684 -0.00685 -0.00530 D60 0.00474 0.00015 0.00000 0.00931 0.00932 0.01406 D61 -3.13866 0.00024 0.00000 0.01158 0.01160 -3.12706 D62 -3.13640 0.00004 0.00000 0.00132 0.00132 -3.13508 D63 0.00339 0.00013 0.00000 0.00360 0.00360 0.00698 D64 0.00193 0.00000 0.00000 0.03303 0.03303 0.03495 D65 -3.14075 -0.00001 0.00000 0.03404 0.03404 -3.10671 D66 -3.14012 0.00012 0.00000 0.04106 0.04106 -3.09905 D67 0.00039 0.00011 0.00000 0.04207 0.04207 0.04246 D68 -0.01031 0.00008 0.00000 0.01357 0.01352 0.00322 D69 3.13899 0.00045 0.00000 0.03769 0.03774 -3.10646 D70 3.13311 -0.00001 0.00000 0.01127 0.01123 -3.13885 D71 -0.00078 0.00036 0.00000 0.03539 0.03544 0.03466 D72 2.36843 0.00001 0.00000 -0.33162 -0.32680 2.04163 D73 -0.02430 -0.00013 0.00000 -0.00508 -0.00505 -0.02934 D74 3.12909 -0.00012 0.00000 -0.00231 -0.00228 3.12681 D75 3.12280 0.00001 0.00000 -0.00830 -0.00831 3.11448 D76 -0.00700 0.00002 0.00000 -0.00553 -0.00555 -0.01255 Item Value Threshold Converged? Maximum Force 0.004514 0.000450 NO RMS Force 0.000731 0.000300 NO Maximum Displacement 0.841217 0.001800 NO RMS Displacement 0.119375 0.001200 NO Predicted change in Energy=-1.261443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748799 0.191615 0.502746 2 8 0 -0.422708 -0.296349 1.804204 3 6 0 0.854293 -0.132526 2.257039 4 6 0 1.874776 0.492187 1.534887 5 6 0 3.143384 0.600201 2.094640 6 6 0 3.427053 0.117463 3.371604 7 6 0 4.747788 0.257875 4.023191 8 6 0 5.973031 -0.290063 3.677593 9 6 0 6.451218 -0.954474 2.508783 10 6 0 7.801645 -1.414229 2.503121 11 6 0 8.351414 -2.078864 1.436113 12 6 0 7.568589 -2.332490 0.298414 13 6 0 6.227359 -1.917029 0.270373 14 6 0 5.688255 -1.251166 1.343676 15 1 0 4.646864 -0.973435 1.307326 16 1 0 5.625458 -2.126744 -0.602385 17 7 0 8.128130 -3.013262 -0.813007 18 8 0 9.307983 -3.413815 -0.748755 19 8 0 7.428080 -3.196068 -1.829142 20 1 0 9.379740 -2.409476 1.461382 21 1 0 8.416523 -1.226571 3.375470 22 1 0 6.725322 -0.123761 4.443334 23 1 0 4.660851 0.503804 5.075299 24 6 0 2.386516 -0.491191 4.084610 25 6 0 1.121433 -0.632677 3.534020 26 1 0 0.325466 -1.116815 4.086730 27 1 0 2.570672 -0.862379 5.086980 28 1 0 3.942474 1.052776 1.519638 29 1 0 1.694760 0.891780 0.546927 30 1 0 -1.796869 -0.053213 0.348198 31 1 0 -0.615092 1.274578 0.442342 32 1 0 -0.143393 -0.296464 -0.264973 33 8 0 4.936987 2.448915 3.733363 34 1 0 5.753123 2.537356 4.241680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427668 0.000000 3 C 2.398441 1.364782 0.000000 4 C 2.835279 2.443922 1.397554 0.000000 5 C 4.224945 3.688518 2.408983 1.390811 0.000000 6 C 5.066911 4.177157 2.814932 2.433826 1.394325 7 C 6.527664 5.653768 4.293135 3.807986 2.531918 8 C 7.449474 6.664466 5.314534 4.690287 3.362322 9 C 7.561610 6.941212 5.662556 4.897461 3.678355 10 C 8.926943 8.329353 7.068876 6.300767 5.091579 11 C 9.425504 8.960919 7.789029 6.968996 5.893609 12 C 8.694354 8.382965 7.331972 6.475119 5.604421 13 C 7.291580 7.014458 6.000094 5.133059 4.378961 14 C 6.650146 6.202228 5.045074 4.197435 3.235409 15 H 5.578339 5.138667 3.999085 3.143931 2.314443 16 H 6.872208 6.761829 5.909080 5.049192 4.568464 17 N 9.529024 9.346028 8.404316 7.543554 6.808760 18 O 10.756591 10.531977 9.553352 8.701979 7.886666 19 O 9.152892 9.123839 8.324472 7.467201 6.940197 20 H 10.501045 10.033485 8.860068 8.046709 6.953510 21 H 9.709115 9.025863 7.722379 7.009731 5.725698 22 H 8.455186 7.621622 6.264897 5.689134 4.344049 23 H 7.090135 6.097777 4.778848 4.505204 3.346091 24 C 4.808968 3.623528 2.411713 2.780287 2.392481 25 C 3.655933 2.343022 1.397209 2.414410 2.771297 26 H 3.963707 2.538278 2.143887 3.391335 3.854508 27 H 5.757168 4.478541 3.389278 3.864774 3.379532 28 H 4.876855 4.577765 3.389036 2.142398 1.083511 29 H 2.542275 2.734240 2.163347 1.080808 2.139847 30 H 1.087326 2.016776 3.267817 3.897008 5.280446 31 H 1.092857 2.087939 2.726199 2.829352 4.160651 32 H 1.092762 2.087944 2.717131 2.816820 4.144235 33 O 6.918125 6.323327 5.050917 4.247260 3.052895 34 H 7.858569 7.218868 5.921621 5.152767 3.895264 6 7 8 9 10 6 C 0.000000 7 C 1.479399 0.000000 8 C 2.596481 1.385964 0.000000 9 C 3.322512 2.581647 1.426963 0.000000 10 C 4.715654 3.799024 2.446826 1.426554 0.000000 11 C 5.728814 5.013925 3.725688 2.454714 1.372040 12 C 5.709561 5.342366 4.258657 2.834285 2.399636 13 C 4.647419 4.582901 3.784290 2.446856 2.777832 14 C 3.331467 3.215818 2.540075 1.423942 2.416054 15 H 2.634244 2.983661 2.800693 2.167844 3.402479 16 H 5.065771 5.277563 4.670376 3.425705 3.858449 17 N 7.029405 6.746545 5.676773 4.252638 3.695972 18 O 8.002039 7.553024 6.361784 4.982070 4.103913 19 O 7.350882 7.305032 6.394229 4.979618 4.699256 20 H 6.743059 5.927276 4.583576 3.433703 2.136849 21 H 5.167326 4.010329 2.634194 2.165088 1.083644 22 H 3.476402 2.057378 1.086258 2.123136 2.566750 23 H 2.138713 1.083960 2.074999 3.452390 4.489936 24 C 1.400554 2.477999 3.615136 4.384024 5.716356 25 C 2.430014 3.766008 4.865799 5.437028 6.804322 26 H 3.413896 4.631494 5.722404 6.327805 7.647844 27 H 2.153135 2.669540 3.726924 4.659852 5.860370 28 H 2.137815 2.747395 3.253175 3.361734 4.684714 29 H 3.402823 4.669821 5.431521 5.466390 6.814573 30 H 6.038168 7.512315 8.456495 8.573875 9.931139 31 H 5.124297 6.528142 7.504553 7.692307 9.072923 32 H 5.113131 6.528346 7.276985 7.184399 8.487365 33 O 2.801150 2.218209 2.928907 3.921167 4.964235 34 H 3.467494 2.500894 2.891514 3.960196 4.778499 11 12 13 14 15 11 C 0.000000 12 C 1.404102 0.000000 13 C 2.428323 1.404383 0.000000 14 C 2.790349 2.407797 1.373312 0.000000 15 H 3.868107 3.376597 2.112724 1.078402 0.000000 16 H 3.404204 2.151633 1.080727 2.134885 2.436137 17 N 2.445710 1.418377 2.447115 3.702601 4.558061 18 O 2.733270 2.300287 3.573407 4.707202 5.648801 19 O 3.572475 2.300436 2.735989 4.108091 4.744754 20 H 1.080461 2.153762 3.405659 3.870736 4.948339 21 H 2.119375 3.377917 3.861451 3.401799 4.307160 22 H 3.938272 4.771786 4.569178 3.457517 3.857003 23 H 5.790864 6.270417 5.603721 4.249763 4.047227 24 C 6.716789 6.676791 5.597632 4.357953 3.613175 25 C 7.665853 7.411094 6.194467 5.102548 4.183652 26 H 8.506889 8.263899 7.073702 6.025106 5.140051 27 H 6.944469 7.076069 6.138676 4.887003 4.313779 28 H 5.408595 5.108827 3.949823 2.896008 2.155637 29 H 7.343461 6.705187 5.339507 4.601633 3.573815 30 H 10.405502 9.638951 8.238209 7.645466 6.579395 31 H 9.624520 8.944511 7.552155 6.850107 5.787049 32 H 8.844908 7.996091 6.595400 6.124323 5.086942 33 O 6.118534 6.448723 5.720037 4.468289 4.205033 34 H 5.994315 6.523853 5.986462 4.770276 4.707429 16 17 18 19 20 16 H 0.000000 17 N 2.663389 0.000000 18 O 3.903712 1.247648 0.000000 19 O 2.428545 1.247405 2.179148 0.000000 20 H 4.293449 2.665320 2.428694 3.905797 0.000000 21 H 4.942033 4.562760 4.752681 5.651896 2.447608 22 H 5.539036 6.160050 6.667263 7.019750 4.600268 23 H 6.331377 7.685306 8.418027 8.307702 6.619328 24 C 5.927368 7.956986 8.933636 8.228377 7.711441 25 C 6.295103 8.582402 9.648652 8.666503 8.697843 26 H 7.148264 9.406674 10.456756 9.474596 9.515424 27 H 6.580213 8.385790 9.271299 8.767739 7.867774 28 H 4.176693 6.284394 7.340622 6.435561 6.446273 29 H 5.087513 7.647681 8.841838 7.431497 8.413883 30 H 7.764926 10.421895 11.653956 9.985891 11.476399 31 H 7.183655 9.818625 11.039346 9.478340 10.700811 32 H 6.061635 8.723499 9.963957 8.257211 9.906320 33 O 6.341084 7.790266 8.577097 8.307396 6.964475 34 H 6.725704 7.874001 8.541541 8.516602 6.734505 21 22 23 24 25 21 H 0.000000 22 H 2.284006 0.000000 23 H 4.470871 2.248389 0.000000 24 C 6.115934 4.369087 2.672841 0.000000 25 C 7.320941 5.699948 4.024253 1.386940 0.000000 26 H 8.123001 6.486253 4.732783 2.153912 1.083255 27 H 6.102120 4.268600 2.497086 1.084638 2.136525 28 H 5.353191 4.204340 3.668810 3.374007 3.854447 29 H 7.594087 6.443591 5.427189 3.860872 3.402263 30 H 10.717020 9.455308 8.022338 5.626127 4.359097 31 H 9.819829 8.476140 7.063565 5.039216 4.026364 32 H 9.348267 8.329299 7.227703 5.035596 4.018105 33 O 5.073899 3.212609 2.379181 3.908005 4.908604 34 H 4.691606 2.840313 2.454244 4.531094 5.657070 26 27 28 29 30 26 H 0.000000 27 H 2.471070 0.000000 28 H 4.937594 4.274996 0.000000 29 H 4.294138 4.945338 2.454446 0.000000 30 H 4.428563 6.495091 5.961170 3.622703 0.000000 31 H 4.459257 6.023980 4.688408 2.343691 1.780025 32 H 4.453102 6.027421 4.658283 2.334505 1.780205 33 O 5.839985 4.289101 2.799793 4.805214 7.941335 34 H 6.544955 4.732940 3.590534 5.729697 8.881026 31 32 33 34 31 H 0.000000 32 H 1.786328 0.000000 33 O 6.560142 7.023821 0.000000 34 H 7.522215 7.944139 0.965549 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 4.823531 -2.883589 0.576605 2 8 0 4.738599 -1.881923 -0.437144 3 6 0 3.788775 -0.910096 -0.310594 4 6 0 2.888980 -0.818510 0.754835 5 6 0 1.958035 0.214506 0.778838 6 6 0 1.905654 1.180460 -0.225319 7 6 0 0.966132 2.323144 -0.211307 8 6 0 -0.417252 2.338496 -0.294425 9 6 0 -1.413608 1.322549 -0.187890 10 6 0 -2.779439 1.702623 -0.346340 11 6 0 -3.810233 0.799603 -0.279167 12 6 0 -3.530203 -0.557638 -0.053377 13 6 0 -2.197797 -0.978993 0.086073 14 6 0 -1.174259 -0.065866 0.018572 15 1 0 -0.159615 -0.422830 0.096189 16 1 0 -1.987050 -2.026805 0.246212 17 7 0 -4.588187 -1.499155 0.024142 18 8 0 -5.761098 -1.110302 -0.148186 19 8 0 -4.322017 -2.694254 0.262700 20 1 0 -4.834925 1.120896 -0.398214 21 1 0 -3.009580 2.746746 -0.522768 22 1 0 -0.808139 3.345140 -0.412034 23 1 0 1.433769 3.241435 -0.547500 24 6 0 2.826290 1.079407 -1.275924 25 6 0 3.745041 0.041948 -1.332304 26 1 0 4.444914 -0.036834 -2.155355 27 1 0 2.822202 1.824528 -2.064097 28 1 0 1.237899 0.263831 1.586902 29 1 0 2.903475 -1.538796 1.560516 30 1 0 5.627258 -3.548588 0.269890 31 1 0 5.065536 -2.443341 1.547147 32 1 0 3.891413 -3.448915 0.652038 33 8 0 1.479759 3.043151 1.822957 34 1 0 0.930329 3.835963 1.779816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5267221 0.1556365 0.1289489 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1412.8132849667 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.07D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.03D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999974 -0.002851 0.000749 -0.006588 Ang= -0.83 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 21434787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2512 2112. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 3.96D-15 for 1347 1300. Error on total polarization charges = 0.02552 SCF Done: E(RB3LYP) = -935.938029333 A.U. after 15 cycles NFock= 15 Conv=0.73D-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 -0.000006916 0.000038705 0.000094170 2 8 -0.000292321 -0.000238622 -0.000085303 3 6 -0.000096925 0.000297911 -0.000477778 4 6 -0.000596616 -0.000828359 0.000563857 5 6 0.001596124 -0.001443829 -0.001379386 6 6 0.001956207 0.000595760 -0.000948134 7 6 0.001908932 -0.000025834 -0.000584751 8 6 -0.002250566 0.003925515 0.001459215 9 6 -0.000542831 -0.001843409 0.000865305 10 6 0.000693948 0.001689461 0.000243683 11 6 -0.000036377 -0.000113913 0.000255690 12 6 -0.000267902 0.000228148 0.000076221 13 6 0.000702802 0.000022479 -0.000187031 14 6 -0.001248991 -0.001784517 0.000782819 15 1 0.001562925 -0.000370152 -0.001204703 16 1 -0.000030506 -0.000294006 0.000112608 17 7 0.000302163 -0.000130589 -0.000492244 18 8 -0.000357801 0.000280010 -0.000006872 19 8 0.000010074 -0.000155973 0.000226985 20 1 0.000043863 -0.000015255 -0.000086212 21 1 -0.000079459 0.000189960 0.000235773 22 1 0.002138677 -0.003541247 -0.000916121 23 1 0.000328750 -0.000055990 -0.001111597 24 6 -0.001691788 0.000848333 0.000101175 25 6 0.000559004 0.000461554 0.000347167 26 1 -0.000062366 0.000115921 0.000035828 27 1 -0.000117140 -0.000061480 -0.000105107 28 1 -0.003217169 0.003170817 0.001487965 29 1 0.000135068 -0.000163568 -0.000113633 30 1 -0.000010756 0.000011418 0.000006633 31 1 0.000036508 0.000003762 -0.000019836 32 1 -0.000013341 -0.000016934 -0.000027895 33 8 -0.001272217 -0.000595805 0.001103127 34 1 0.000216944 -0.000200272 -0.000251619 ------------------------------------------------------------------- Cartesian Forces: Max 0.003925515 RMS 0.001031197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007208901 RMS 0.001363393 Search for a saddle point. Step number 15 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03539 0.00131 0.00221 0.00395 0.00578 Eigenvalues --- 0.00645 0.01263 0.01312 0.01499 0.01712 Eigenvalues --- 0.01725 0.01772 0.01786 0.01964 0.01967 Eigenvalues --- 0.02089 0.02258 0.02296 0.02325 0.02418 Eigenvalues --- 0.02517 0.02550 0.02685 0.02802 0.02831 Eigenvalues --- 0.03047 0.03295 0.03736 0.05913 0.07788 Eigenvalues --- 0.08520 0.08555 0.08698 0.10297 0.10884 Eigenvalues --- 0.10906 0.11187 0.11255 0.11400 0.11697 Eigenvalues --- 0.11803 0.12444 0.12561 0.12755 0.13942 Eigenvalues --- 0.16858 0.17381 0.17577 0.17755 0.18272 Eigenvalues --- 0.18508 0.19102 0.19619 0.19929 0.21863 Eigenvalues --- 0.21983 0.22797 0.24284 0.25060 0.26260 Eigenvalues --- 0.27604 0.31292 0.31978 0.32102 0.32882 Eigenvalues --- 0.33076 0.33826 0.34160 0.34741 0.35169 Eigenvalues --- 0.35255 0.35387 0.35492 0.35584 0.35854 Eigenvalues --- 0.36073 0.36478 0.36723 0.37137 0.38214 Eigenvalues --- 0.39043 0.40216 0.40759 0.42648 0.43695 Eigenvalues --- 0.44120 0.44828 0.46096 0.46309 0.48494 Eigenvalues --- 0.48518 0.51856 0.51885 0.52120 0.64402 Eigenvalues --- 2.81768 Eigenvectors required to have negative eigenvalues: R16 R32 D35 D34 D27 1 -0.82717 -0.34586 -0.14648 -0.14073 -0.12688 D24 D25 D22 D36 R14 1 -0.12199 -0.10927 -0.10437 0.10286 0.10059 RFO step: Lambda0=1.186790534D-05 Lambda=-1.20146617D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03309302 RMS(Int)= 0.00055875 Iteration 2 RMS(Cart)= 0.00119883 RMS(Int)= 0.00013424 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00013424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69790 -0.00003 0.00000 -0.00011 -0.00011 2.69779 R2 2.05475 0.00000 0.00000 0.00003 0.00003 2.05478 R3 2.06520 0.00001 0.00000 0.00008 0.00008 2.06528 R4 2.06502 0.00002 0.00000 0.00008 0.00008 2.06510 R5 2.57906 0.00030 0.00000 0.00070 0.00070 2.57976 R6 2.64099 -0.00070 0.00000 -0.00150 -0.00150 2.63950 R7 2.64034 -0.00050 0.00000 0.00014 0.00013 2.64047 R8 2.62825 0.00071 0.00000 0.00199 0.00201 2.63026 R9 2.04243 0.00002 0.00000 0.00016 0.00016 2.04259 R10 2.63489 0.00124 0.00000 0.00200 0.00202 2.63691 R11 2.04754 -0.00184 0.00000 -0.00069 -0.00069 2.04685 R12 2.79566 0.00158 0.00000 -0.00229 -0.00229 2.79337 R13 2.64666 0.00121 0.00000 0.00198 0.00198 2.64864 R14 2.61909 0.00098 0.00000 -0.00936 -0.00936 2.60973 R15 2.04839 -0.00092 0.00000 -0.00348 -0.00346 2.04493 R16 4.19181 -0.00046 0.00000 0.00999 0.01002 4.20182 R17 2.69657 0.00065 0.00000 0.00821 0.00821 2.70478 R18 2.05273 0.00029 0.00000 0.00045 0.00045 2.05318 R19 2.69580 0.00016 0.00000 0.00190 0.00189 2.69769 R20 2.69086 0.00084 0.00000 -0.00067 -0.00067 2.69019 R21 2.59278 -0.00009 0.00000 -0.00009 -0.00010 2.59268 R22 2.04779 0.00018 0.00000 0.00024 0.00024 2.04803 R23 2.65337 -0.00017 0.00000 -0.00096 -0.00096 2.65241 R24 2.04178 0.00004 0.00000 0.00014 0.00014 2.04191 R25 2.65390 -0.00051 0.00000 -0.00317 -0.00317 2.65073 R26 2.68034 0.00020 0.00000 0.00371 0.00371 2.68406 R27 2.59518 0.00041 0.00000 0.00233 0.00233 2.59752 R28 2.04228 -0.00002 0.00000 0.00004 0.00004 2.04232 R29 2.03788 -0.00156 0.00000 -0.00463 -0.00463 2.03326 R30 2.35771 -0.00043 0.00000 -0.00223 -0.00223 2.35548 R31 2.35725 -0.00017 0.00000 -0.00178 -0.00178 2.35548 R32 4.49600 -0.00058 0.00000 -0.02993 -0.02996 4.46604 R33 2.62094 -0.00049 0.00000 -0.00125 -0.00126 2.61967 R34 2.04967 -0.00010 0.00000 -0.00015 -0.00015 2.04951 R35 2.04706 0.00001 0.00000 0.00012 0.00012 2.04717 R36 1.82462 0.00003 0.00000 -0.00003 -0.00003 1.82459 A1 1.84707 0.00000 0.00000 0.00012 0.00012 1.84719 A2 1.94028 0.00001 0.00000 0.00001 0.00001 1.94030 A3 1.94039 0.00002 0.00000 0.00022 0.00022 1.94061 A4 1.91049 0.00000 0.00000 0.00007 0.00007 1.91057 A5 1.91090 -0.00001 0.00000 -0.00013 -0.00013 1.91077 A6 1.91345 -0.00002 0.00000 -0.00028 -0.00028 1.91318 A7 2.06594 -0.00005 0.00000 -0.00078 -0.00078 2.06516 A8 2.17176 0.00042 0.00000 0.00151 0.00152 2.17327 A9 2.02548 0.00017 0.00000 0.00085 0.00085 2.02633 A10 2.08595 -0.00060 0.00000 -0.00237 -0.00238 2.08356 A11 2.08608 0.00089 0.00000 0.00300 0.00302 2.08910 A12 2.11295 -0.00035 0.00000 -0.00019 -0.00021 2.11275 A13 2.08415 -0.00054 0.00000 -0.00280 -0.00282 2.08133 A14 2.12618 0.00005 0.00000 -0.00077 -0.00084 2.12534 A15 2.08467 -0.00145 0.00000 -0.00517 -0.00531 2.07936 A16 2.07212 0.00143 0.00000 0.00649 0.00635 2.07847 A17 2.15572 0.00359 0.00000 0.00011 0.00009 2.15581 A18 2.05505 -0.00177 0.00000 -0.00300 -0.00297 2.05208 A19 2.07178 -0.00184 0.00000 0.00310 0.00308 2.07486 A20 2.26774 0.00394 0.00000 -0.00944 -0.00942 2.25832 A21 1.95782 -0.00131 0.00000 0.00327 0.00315 1.96097 A22 1.68338 -0.00303 0.00000 -0.00969 -0.00964 1.67374 A23 1.98518 -0.00256 0.00000 0.00968 0.00975 1.99493 A24 1.85722 0.00192 0.00000 0.01913 0.01911 1.87633 A25 2.32481 0.00721 0.00000 0.00633 0.00591 2.33072 A26 1.95620 0.00006 0.00000 0.03552 0.03510 1.99130 A27 2.00051 -0.00719 0.00000 -0.03894 -0.03937 1.96114 A28 2.06069 -0.00528 0.00000 -0.02133 -0.02134 2.03935 A29 2.19896 0.00574 0.00000 0.02261 0.02260 2.22157 A30 2.02286 -0.00046 0.00000 -0.00097 -0.00098 2.02187 A31 2.13947 0.00050 0.00000 0.00310 0.00309 2.14256 A32 2.06932 -0.00051 0.00000 -0.00329 -0.00328 2.06604 A33 2.07438 0.00001 0.00000 0.00020 0.00020 2.07458 A34 2.08775 -0.00010 0.00000 -0.00251 -0.00253 2.08522 A35 2.10761 0.00013 0.00000 0.00173 0.00174 2.10935 A36 2.08783 -0.00004 0.00000 0.00078 0.00079 2.08862 A37 2.08886 -0.00004 0.00000 0.00010 0.00009 2.08895 A38 2.09633 0.00020 0.00000 0.00072 0.00072 2.09705 A39 2.09798 -0.00015 0.00000 -0.00079 -0.00079 2.09719 A40 2.09756 0.00046 0.00000 0.00366 0.00366 2.10122 A41 2.08359 -0.00029 0.00000 -0.00171 -0.00171 2.08188 A42 2.10204 -0.00017 0.00000 -0.00195 -0.00195 2.10008 A43 2.12959 -0.00036 0.00000 -0.00306 -0.00311 2.12648 A44 2.08442 0.00133 0.00000 0.01301 0.01296 2.09739 A45 2.06873 -0.00097 0.00000 -0.00943 -0.00948 2.05925 A46 2.07921 -0.00009 0.00000 -0.00128 -0.00128 2.07793 A47 2.07974 0.00002 0.00000 -0.00011 -0.00011 2.07963 A48 2.12423 0.00007 0.00000 0.00139 0.00139 2.12562 A49 2.11754 0.00114 0.00000 0.00246 0.00246 2.11999 A50 2.08640 -0.00044 0.00000 -0.00061 -0.00060 2.08579 A51 2.07925 -0.00070 0.00000 -0.00186 -0.00185 2.07740 A52 2.09521 0.00029 0.00000 0.00092 0.00089 2.09609 A53 2.07810 -0.00018 0.00000 -0.00013 -0.00012 2.07798 A54 2.10979 -0.00011 0.00000 -0.00073 -0.00072 2.10907 A55 1.66472 -0.00018 0.00000 -0.01174 -0.01186 1.65286 A56 1.44653 -0.00020 0.00000 -0.03111 -0.03108 1.41544 D1 3.13030 0.00005 0.00000 -0.00007 -0.00007 3.13023 D2 -1.08007 0.00006 0.00000 0.00010 0.00010 -1.07997 D3 1.05693 0.00005 0.00000 -0.00010 -0.00010 1.05683 D4 0.00727 0.00014 0.00000 -0.00131 -0.00132 0.00595 D5 -3.13722 -0.00023 0.00000 -0.00508 -0.00507 3.14089 D6 -3.13820 -0.00014 0.00000 -0.00211 -0.00211 -3.14030 D7 0.00164 0.00032 0.00000 0.00280 0.00279 0.00443 D8 0.00638 0.00023 0.00000 0.00178 0.00176 0.00814 D9 -3.13697 0.00070 0.00000 0.00669 0.00666 -3.13031 D10 -3.12303 -0.00004 0.00000 -0.00665 -0.00666 -3.12969 D11 0.00427 0.00003 0.00000 -0.00282 -0.00282 0.00145 D12 0.01583 -0.00038 0.00000 -0.01022 -0.01021 0.00562 D13 -3.14006 -0.00032 0.00000 -0.00638 -0.00637 3.13676 D14 -0.01594 0.00037 0.00000 0.00802 0.00804 -0.00790 D15 3.10340 0.00198 0.00000 0.03731 0.03723 3.14063 D16 3.12738 -0.00009 0.00000 0.00319 0.00322 3.13060 D17 -0.03647 0.00152 0.00000 0.03248 0.03242 -0.00405 D18 -3.09970 -0.00001 0.00000 -0.01580 -0.01576 -3.11546 D19 0.00302 -0.00080 0.00000 -0.00905 -0.00903 -0.00601 D20 0.06399 -0.00157 0.00000 -0.04474 -0.04480 0.01919 D21 -3.11647 -0.00236 0.00000 -0.03799 -0.03807 3.12865 D22 -1.14162 -0.00234 0.00000 0.03015 0.03014 -1.11148 D23 2.43186 -0.00166 0.00000 0.01727 0.01727 2.44913 D24 0.91330 -0.00042 0.00000 0.04226 0.04228 0.95557 D25 2.03919 -0.00154 0.00000 0.02346 0.02345 2.06264 D26 -0.67051 -0.00087 0.00000 0.01058 0.01058 -0.65993 D27 -2.18908 0.00038 0.00000 0.03557 0.03559 -2.15349 D28 0.01974 0.00065 0.00000 0.00037 0.00036 0.02010 D29 -3.12410 0.00039 0.00000 0.00150 0.00151 -3.12259 D30 3.12438 0.00002 0.00000 0.00673 0.00671 3.13109 D31 -0.01945 -0.00024 0.00000 0.00786 0.00786 -0.01160 D32 0.22241 -0.00149 0.00000 -0.03686 -0.03726 0.18515 D33 -2.98608 -0.00016 0.00000 0.02056 0.02092 -2.96516 D34 2.92673 -0.00190 0.00000 -0.02517 -0.02559 2.90115 D35 -0.28175 -0.00057 0.00000 0.03225 0.03259 -0.24916 D36 -1.75911 -0.00172 0.00000 -0.03603 -0.03635 -1.79546 D37 1.31559 -0.00039 0.00000 0.02139 0.02182 1.33741 D38 3.04451 -0.00142 0.00000 -0.04650 -0.04638 2.99813 D39 -0.88306 0.00232 0.00000 -0.05368 -0.05359 -0.93665 D40 -3.12808 -0.00108 0.00000 0.00653 0.00594 -3.12214 D41 -0.02776 -0.00110 0.00000 0.01606 0.01549 -0.01226 D42 0.08170 -0.00267 0.00000 -0.05421 -0.05364 0.02806 D43 -3.10116 -0.00268 0.00000 -0.04467 -0.04409 3.13794 D44 3.12661 0.00011 0.00000 -0.00350 -0.00360 3.12300 D45 -0.01923 0.00007 0.00000 0.00045 0.00035 -0.01888 D46 0.02213 -0.00004 0.00000 -0.01270 -0.01268 0.00945 D47 -3.12370 -0.00008 0.00000 -0.00875 -0.00873 -3.13243 D48 -3.12172 0.00020 0.00000 0.00637 0.00622 -3.11551 D49 -0.01233 0.00031 0.00000 0.02540 0.02539 0.01306 D50 -0.02061 0.00008 0.00000 0.01528 0.01525 -0.00536 D51 3.08878 0.00018 0.00000 0.03431 0.03443 3.12321 D52 -0.00605 -0.00000 0.00000 0.00257 0.00253 -0.00351 D53 3.13575 -0.00002 0.00000 0.00317 0.00316 3.13892 D54 3.13980 0.00004 0.00000 -0.00138 -0.00143 3.13837 D55 -0.00158 0.00002 0.00000 -0.00078 -0.00080 -0.00238 D56 -0.01264 0.00000 0.00000 0.00582 0.00583 -0.00681 D57 3.13650 0.00001 0.00000 0.00064 0.00066 3.13716 D58 3.12875 0.00002 0.00000 0.00523 0.00520 3.13395 D59 -0.00530 0.00003 0.00000 0.00005 0.00004 -0.00527 D60 0.01406 0.00003 0.00000 -0.00330 -0.00327 0.01080 D61 -3.12706 0.00008 0.00000 -0.00472 -0.00470 -3.13175 D62 -3.13508 0.00003 0.00000 0.00189 0.00191 -3.13317 D63 0.00698 0.00008 0.00000 0.00047 0.00048 0.00746 D64 0.03495 -0.00013 0.00000 -0.00729 -0.00729 0.02766 D65 -3.10671 -0.00023 0.00000 -0.00794 -0.00795 -3.11466 D66 -3.09905 -0.00013 0.00000 -0.01250 -0.01249 -3.11154 D67 0.04246 -0.00023 0.00000 -0.01315 -0.01314 0.02932 D68 0.00322 -0.00007 0.00000 -0.00768 -0.00771 -0.00450 D69 -3.10646 -0.00022 0.00000 -0.02694 -0.02688 -3.13334 D70 -3.13885 -0.00012 0.00000 -0.00624 -0.00627 3.13807 D71 0.03466 -0.00027 0.00000 -0.02550 -0.02544 0.00922 D72 2.04163 0.00019 0.00000 0.03959 0.03982 2.08145 D73 -0.02934 -0.00009 0.00000 0.00916 0.00917 -0.02017 D74 3.12681 -0.00015 0.00000 0.00525 0.00526 3.13207 D75 3.11448 0.00017 0.00000 0.00803 0.00803 3.12251 D76 -0.01255 0.00010 0.00000 0.00412 0.00412 -0.00844 Item Value Threshold Converged? Maximum Force 0.007209 0.000450 NO RMS Force 0.001363 0.000300 NO Maximum Displacement 0.201909 0.001800 NO RMS Displacement 0.033186 0.001200 NO Predicted change in Energy=-6.185620D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738480 0.187069 0.498857 2 8 0 -0.417146 -0.295061 1.803602 3 6 0 0.858443 -0.127419 2.260120 4 6 0 1.881626 0.493533 1.540079 5 6 0 3.149148 0.609224 2.103393 6 6 0 3.431579 0.127697 3.382256 7 6 0 4.753823 0.258281 4.030063 8 6 0 5.969692 -0.279684 3.656637 9 6 0 6.430979 -0.951417 2.479934 10 6 0 7.788806 -1.392126 2.479637 11 6 0 8.350178 -2.066644 1.425009 12 6 0 7.571192 -2.347887 0.291802 13 6 0 6.228370 -1.944162 0.254196 14 6 0 5.676535 -1.264846 1.314096 15 1 0 4.640976 -0.980495 1.247473 16 1 0 5.632040 -2.172186 -0.617820 17 7 0 8.139224 -3.040584 -0.810416 18 8 0 9.325124 -3.418261 -0.742010 19 8 0 7.438930 -3.255065 -1.819010 20 1 0 9.382566 -2.384031 1.456571 21 1 0 8.398431 -1.182844 3.350907 22 1 0 6.751349 -0.169894 4.403252 23 1 0 4.674657 0.491044 5.083891 24 6 0 2.385957 -0.476592 4.093590 25 6 0 1.121491 -0.615616 3.542637 26 1 0 0.322940 -1.092254 4.098253 27 1 0 2.566160 -0.845893 5.097286 28 1 0 3.936137 1.091590 1.536670 29 1 0 1.705386 0.890131 0.550143 30 1 0 -1.785640 -0.059570 0.340952 31 1 0 -0.605608 1.269943 0.434412 32 1 0 -0.129460 -0.303376 -0.264543 33 8 0 4.901573 2.465429 3.804978 34 1 0 5.695350 2.547459 4.348525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427608 0.000000 3 C 2.398148 1.365152 0.000000 4 C 2.836022 2.444520 1.396762 0.000000 5 C 4.226867 3.691349 2.411334 1.391876 0.000000 6 C 5.070198 4.181335 2.818741 2.435120 1.395395 7 C 6.529922 5.657052 4.295980 3.808527 2.531838 8 C 7.428931 6.650239 5.300784 4.667973 3.340389 9 C 7.524757 6.912674 5.637416 4.864959 3.653465 10 C 8.895614 8.306517 7.048234 6.271623 5.066891 11 C 9.409606 8.952531 7.783579 6.957723 5.888225 12 C 8.690197 8.385296 7.339330 6.480974 5.619684 13 C 7.289650 7.020190 6.013352 5.146847 4.406917 14 C 6.627601 6.189754 5.040110 4.188591 3.243889 15 H 5.555374 5.134560 4.007587 3.142036 2.342084 16 H 6.884518 6.780822 5.937243 5.082145 4.615843 17 N 9.536539 9.358550 8.421669 7.561240 6.834636 18 O 10.761705 10.542597 9.566981 8.712963 7.903141 19 O 9.170106 9.143461 8.350107 7.497939 6.979987 20 H 10.486341 10.025895 8.854302 8.034391 6.945031 21 H 9.669230 8.994260 7.691239 6.968363 5.685313 22 H 8.453950 7.626348 6.270659 5.687891 4.344218 23 H 7.100492 6.107759 4.787449 4.512165 3.350301 24 C 4.808810 3.624139 2.411810 2.777753 2.392141 25 C 3.656282 2.344014 1.397276 2.412106 2.771831 26 H 3.964711 2.539422 2.143922 3.389465 3.855119 27 H 5.756145 4.477933 3.388512 3.862172 3.379443 28 H 4.873116 4.576585 3.388445 2.139790 1.083145 29 H 2.543503 2.735139 2.162578 1.080890 2.139145 30 H 1.087341 2.016824 3.267872 3.897778 5.282577 31 H 1.092897 2.087927 2.725670 2.830485 4.161758 32 H 1.092804 2.088075 2.716770 2.817124 4.145989 33 O 6.923262 6.317799 5.045428 4.258899 3.067879 34 H 7.860379 7.205496 5.908644 5.162410 3.909031 6 7 8 9 10 6 C 0.000000 7 C 1.478186 0.000000 8 C 2.585201 1.381011 0.000000 9 C 3.312865 2.584400 1.431308 0.000000 10 C 4.702128 3.786659 2.435576 1.427556 0.000000 11 C 5.730494 5.012519 3.720228 2.457625 1.371988 12 C 5.728509 5.357637 4.261969 2.835160 2.397385 13 C 4.679679 4.613265 3.796578 2.445506 2.773497 14 C 3.355039 3.247736 2.558121 1.423587 2.415858 15 H 2.692216 3.047968 2.839136 2.173458 3.405363 16 H 5.111957 5.318012 4.686849 3.424129 3.854137 17 N 7.055383 6.765625 5.681901 4.255481 3.696573 18 O 8.019804 7.562171 6.360635 4.984206 4.104205 19 O 7.386143 7.332466 6.402676 4.980329 4.698012 20 H 6.740273 5.918609 4.573431 3.436788 2.137898 21 H 5.136937 3.977595 2.609203 2.164028 1.083768 22 H 3.485953 2.076708 1.086497 2.100611 2.504089 23 H 2.138417 1.082128 2.075619 3.456293 4.475086 24 C 1.401602 2.480094 3.615641 4.380817 5.712602 25 C 2.432024 3.767640 4.861162 5.425197 6.796030 26 H 3.415343 4.632636 5.721984 6.320359 7.645194 27 H 2.153638 2.672833 3.738997 4.668887 5.867409 28 H 2.142395 2.753184 3.241913 3.359742 4.679860 29 H 3.403221 4.669266 5.403987 5.426475 6.777879 30 H 6.041852 7.514995 8.437263 8.537182 9.900490 31 H 5.127708 6.532661 7.484561 7.657164 9.040781 32 H 5.115268 6.527293 7.250922 7.140832 8.450729 33 O 2.793665 2.223510 2.949327 3.971104 4.997337 34 H 3.451606 2.495642 2.923476 4.034219 4.836903 11 12 13 14 15 11 C 0.000000 12 C 1.403594 0.000000 13 C 2.426495 1.402705 0.000000 14 C 2.793483 2.409936 1.374547 0.000000 15 H 3.869033 3.371830 2.105961 1.075954 0.000000 16 H 3.401847 2.149091 1.080748 2.134841 2.425212 17 N 2.447486 1.420343 2.446815 3.705622 4.551551 18 O 2.733745 2.300162 3.571454 4.709243 5.642871 19 O 3.573007 2.301302 2.735344 4.108937 4.733449 20 H 1.080534 2.153850 3.404136 3.873956 4.949374 21 H 2.119554 3.376355 3.857251 3.400594 4.310899 22 H 3.876060 4.724385 4.542708 3.449207 3.881970 23 H 5.782616 6.278023 5.627629 4.277647 4.109096 24 C 6.724695 6.696417 5.626619 4.378908 3.665980 25 C 7.670967 7.427472 6.217643 5.112369 4.217545 26 H 8.516584 8.282683 7.097648 6.036745 5.175410 27 H 6.959218 7.099227 6.170373 4.915535 4.375391 28 H 5.428689 5.156871 4.014332 2.937910 2.207707 29 H 7.325379 6.705161 5.345857 4.582311 3.550098 30 H 10.389338 9.632711 8.233078 7.621270 6.555248 31 H 9.608340 8.942543 7.554217 6.831128 5.766470 32 H 8.824283 7.986838 6.586598 6.093119 5.049925 33 O 6.172262 6.529723 5.814889 4.551924 4.299202 34 H 6.073303 6.628740 6.101008 4.872554 4.814010 16 17 18 19 20 16 H 0.000000 17 N 2.660297 0.000000 18 O 3.899614 1.246466 0.000000 19 O 2.424940 1.246465 2.178139 0.000000 20 H 4.291202 2.667619 2.430368 3.907154 0.000000 21 H 4.937865 4.564536 4.754767 5.651794 2.449465 22 H 5.520253 6.111415 6.606809 6.979082 4.528645 23 H 6.365445 7.695355 8.417282 8.326139 6.602115 24 C 5.967368 7.982695 8.954802 8.259013 7.716523 25 C 6.330669 8.606865 9.670192 8.696205 8.701972 26 H 7.182906 9.433203 10.482260 9.504160 9.524914 27 H 6.619752 8.412887 9.295056 8.796770 7.879344 28 H 4.262646 6.344259 7.387308 6.513337 6.461419 29 H 5.114738 7.661326 8.848294 7.461171 8.395287 30 H 7.772025 10.426650 11.657731 9.998466 11.461961 31 H 7.201646 9.828648 11.044576 9.500958 10.684565 32 H 6.067301 8.727051 9.965924 8.270996 9.887871 33 O 6.449977 7.880383 8.652209 8.413767 7.007965 34 H 6.851543 7.988330 8.641679 8.645684 6.802834 21 22 23 24 25 21 H 0.000000 22 H 2.201449 0.000000 23 H 4.435272 2.283147 0.000000 24 C 6.099198 4.387096 2.674914 0.000000 25 C 7.301532 5.712673 4.028045 1.386272 0.000000 26 H 8.110505 6.501401 4.734528 2.152928 1.083317 27 H 6.097440 4.295867 2.496665 1.084557 2.134720 28 H 5.326967 4.211183 3.672717 3.376402 3.854956 29 H 7.545751 6.436758 5.434217 3.858383 3.400475 30 H 10.678805 9.454874 8.033311 5.626581 4.360205 31 H 9.777260 8.482313 7.078526 5.038792 4.024831 32 H 9.304293 8.315748 7.233007 5.034942 4.019576 33 O 5.073864 3.274834 2.363325 3.881637 4.883716 34 H 4.713497 2.915843 2.410689 4.490208 5.619136 26 27 28 29 30 26 H 0.000000 27 H 2.467954 0.000000 28 H 4.938226 4.278863 0.000000 29 H 4.293028 4.942795 2.447462 0.000000 30 H 4.430559 6.494550 5.957654 3.623942 0.000000 31 H 4.457119 6.023227 4.676989 2.344854 1.780118 32 H 4.456566 6.025770 4.660405 2.335558 1.780168 33 O 5.805773 4.253124 2.822184 4.826088 7.943168 34 H 6.494069 4.676250 3.622281 5.752761 8.878202 31 32 33 34 31 H 0.000000 32 H 1.786221 0.000000 33 O 6.566501 7.038364 0.000000 34 H 7.526912 7.958396 0.965534 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 4.795662 -2.909951 0.586824 2 8 0 4.722050 -1.910871 -0.430273 3 6 0 3.781995 -0.928705 -0.306630 4 6 0 2.881693 -0.824027 0.756122 5 6 0 1.961727 0.220196 0.780192 6 6 0 1.915301 1.181946 -0.229763 7 6 0 0.976750 2.323939 -0.226926 8 6 0 -0.402973 2.324593 -0.286534 9 6 0 -1.395085 1.298740 -0.177076 10 6 0 -2.757181 1.701234 -0.320639 11 6 0 -3.803412 0.815834 -0.258840 12 6 0 -3.542951 -0.547545 -0.050434 13 6 0 -2.218369 -0.989205 0.083722 14 6 0 -1.177368 -0.093528 0.024893 15 1 0 -0.176446 -0.475453 0.124715 16 1 0 -2.024807 -2.041687 0.234819 17 7 0 -4.615472 -1.475941 0.021361 18 8 0 -5.782423 -1.065922 -0.132870 19 8 0 -4.364790 -2.677937 0.235929 20 1 0 -4.823474 1.154717 -0.369235 21 1 0 -2.969400 2.751245 -0.484941 22 1 0 -0.839719 3.307151 -0.442448 23 1 0 1.438186 3.236797 -0.580153 24 6 0 2.838877 1.067343 -1.277790 25 6 0 3.751500 0.025030 -1.327335 26 1 0 4.455113 -0.058585 -2.146794 27 1 0 2.842318 1.807912 -2.070133 28 1 0 1.267154 0.292188 1.608196 29 1 0 2.888418 -1.540767 1.565172 30 1 0 5.592369 -3.584638 0.282908 31 1 0 5.041681 -2.469055 1.556107 32 1 0 3.857536 -3.465124 0.663788 33 8 0 1.560057 3.094128 1.775712 34 1 0 1.043224 3.906329 1.701765 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5260013 0.1552549 0.1284128 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1411.7983880678 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.05D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 8.76D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999993 0.002217 -0.000484 0.002962 Ang= 0.43 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 21338667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1461. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2179 1998. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1982. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2563 222. Error on total polarization charges = 0.02561 SCF Done: E(RB3LYP) = -935.938662781 A.U. after 14 cycles NFock= 14 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 -0.000018305 0.000045000 0.000023783 2 8 0.000030618 -0.000170987 -0.000039744 3 6 -0.000032057 0.000130487 -0.000005937 4 6 0.000078553 -0.000224099 0.000087316 5 6 0.000072130 -0.000527939 -0.000147143 6 6 0.001072310 0.000320667 -0.002387083 7 6 -0.000039161 0.000418152 -0.000161398 8 6 0.000806389 -0.001271275 -0.001507732 9 6 0.000818745 -0.000054600 0.001015058 10 6 0.000185372 0.000449361 -0.000287694 11 6 0.000009164 -0.000123366 0.000255503 12 6 -0.000069322 -0.000007060 -0.000078699 13 6 0.000128507 -0.000006902 -0.000368155 14 6 0.000757040 -0.001270912 0.000295470 15 1 -0.000706117 -0.000010281 0.000331247 16 1 -0.000020707 -0.000018710 0.000020207 17 7 -0.000084066 0.000029656 0.000096857 18 8 0.000135300 0.000086283 -0.000032390 19 8 -0.000098452 -0.000122845 -0.000019458 20 1 0.000024975 0.000101634 -0.000033660 21 1 0.000028712 0.000023891 -0.000038529 22 1 -0.000906831 0.000068441 0.000919796 23 1 0.000570527 -0.000302476 0.000053267 24 6 -0.000579873 0.000918188 0.000303032 25 6 0.000109743 0.000049247 0.000012398 26 1 -0.000022314 0.000037509 0.000005720 27 1 -0.000003057 -0.000024864 -0.000010292 28 1 -0.001960576 0.001480467 0.001261068 29 1 -0.000005699 -0.000013479 -0.000040545 30 1 -0.000007611 0.000015114 0.000012132 31 1 0.000026259 -0.000011115 -0.000007788 32 1 -0.000020466 -0.000023152 -0.000003427 33 8 -0.000495648 -0.000141952 0.000903405 34 1 0.000215918 0.000151916 -0.000426587 ------------------------------------------------------------------- Cartesian Forces: Max 0.002387083 RMS 0.000539574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004109819 RMS 0.000774051 Search for a saddle point. Step number 16 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03534 0.00004 0.00264 0.00396 0.00593 Eigenvalues --- 0.00647 0.01264 0.01290 0.01497 0.01685 Eigenvalues --- 0.01721 0.01768 0.01788 0.01940 0.01969 Eigenvalues --- 0.02087 0.02236 0.02315 0.02324 0.02363 Eigenvalues --- 0.02521 0.02569 0.02745 0.02762 0.02812 Eigenvalues --- 0.03048 0.03254 0.03640 0.05876 0.07903 Eigenvalues --- 0.08520 0.08551 0.08598 0.10314 0.10883 Eigenvalues --- 0.10906 0.11166 0.11254 0.11321 0.11681 Eigenvalues --- 0.11794 0.12445 0.12544 0.12754 0.14286 Eigenvalues --- 0.16906 0.17372 0.17601 0.17754 0.18272 Eigenvalues --- 0.18496 0.19101 0.19611 0.19934 0.21857 Eigenvalues --- 0.21966 0.22728 0.24322 0.25119 0.26251 Eigenvalues --- 0.27621 0.31291 0.31977 0.32102 0.32882 Eigenvalues --- 0.33070 0.33826 0.34160 0.34726 0.35163 Eigenvalues --- 0.35232 0.35380 0.35488 0.35584 0.35856 Eigenvalues --- 0.36072 0.36477 0.36720 0.37137 0.38200 Eigenvalues --- 0.39036 0.40217 0.40744 0.42648 0.43696 Eigenvalues --- 0.44118 0.44829 0.46095 0.46289 0.48493 Eigenvalues --- 0.48519 0.51856 0.51885 0.52121 0.64402 Eigenvalues --- 2.80875 Eigenvectors required to have negative eigenvalues: R16 R32 D35 D34 D27 1 -0.82785 -0.34335 -0.14828 -0.14157 -0.12511 D24 D25 D36 R14 D22 1 -0.12053 -0.10491 0.10319 0.10036 -0.10033 RFO step: Lambda0=2.743388767D-07 Lambda=-7.22522220D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13515447 RMS(Int)= 0.02712734 Iteration 2 RMS(Cart)= 0.02761784 RMS(Int)= 0.00301510 Iteration 3 RMS(Cart)= 0.00263261 RMS(Int)= 0.00130315 Iteration 4 RMS(Cart)= 0.00000280 RMS(Int)= 0.00130314 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00130314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69779 -0.00000 0.00000 0.00038 0.00038 2.69817 R2 2.05478 0.00000 0.00000 -0.00002 -0.00002 2.05475 R3 2.06528 -0.00000 0.00000 -0.00020 -0.00020 2.06508 R4 2.06510 0.00000 0.00000 0.00001 0.00001 2.06512 R5 2.57976 0.00001 0.00000 -0.00093 -0.00093 2.57883 R6 2.63950 -0.00031 0.00000 0.00082 0.00082 2.64032 R7 2.64047 -0.00038 0.00000 -0.00167 -0.00170 2.63877 R8 2.63026 0.00004 0.00000 -0.00224 -0.00221 2.62805 R9 2.04259 0.00003 0.00000 0.00012 0.00012 2.04270 R10 2.63691 -0.00004 0.00000 0.00287 0.00289 2.63981 R11 2.04685 -0.00142 0.00000 -0.00372 -0.00372 2.04313 R12 2.79337 0.00136 0.00000 0.00189 0.00189 2.79526 R13 2.64864 0.00040 0.00000 0.00015 0.00016 2.64880 R14 2.60973 0.00156 0.00000 0.00691 0.00691 2.61664 R15 2.04493 -0.00006 0.00000 -0.00130 0.00081 2.04574 R16 4.20182 -0.00012 0.00000 0.00769 0.00701 4.20883 R17 2.70478 -0.00016 0.00000 -0.01164 -0.01164 2.69314 R18 2.05318 -0.00001 0.00000 -0.00038 -0.00038 2.05280 R19 2.69769 0.00007 0.00000 0.00088 0.00086 2.69854 R20 2.69019 -0.00006 0.00000 -0.00321 -0.00323 2.68696 R21 2.59268 -0.00006 0.00000 -0.00104 -0.00105 2.59164 R22 2.04803 -0.00001 0.00000 -0.00010 -0.00010 2.04793 R23 2.65241 0.00013 0.00000 0.00321 0.00322 2.65563 R24 2.04191 -0.00001 0.00000 -0.00010 -0.00010 2.04182 R25 2.65073 -0.00007 0.00000 0.00190 0.00192 2.65265 R26 2.68406 -0.00005 0.00000 -0.00302 -0.00302 2.68104 R27 2.59752 0.00022 0.00000 -0.00066 -0.00066 2.59686 R28 2.04232 -0.00000 0.00000 -0.00019 -0.00019 2.04213 R29 2.03326 0.00066 0.00000 0.00723 0.00723 2.04049 R30 2.35548 0.00010 0.00000 0.00217 0.00217 2.35765 R31 2.35548 0.00009 0.00000 0.00204 0.00204 2.35752 R32 4.46604 0.00006 0.00000 -0.08854 -0.08886 4.37717 R33 2.61967 -0.00016 0.00000 0.00007 0.00005 2.61972 R34 2.04951 -0.00000 0.00000 -0.00006 -0.00006 2.04946 R35 2.04717 0.00000 0.00000 0.00005 0.00005 2.04723 R36 1.82459 -0.00005 0.00000 0.00053 0.00053 1.82513 A1 1.84719 -0.00000 0.00000 -0.00028 -0.00028 1.84691 A2 1.94030 0.00000 0.00000 0.00029 0.00029 1.94058 A3 1.94061 0.00000 0.00000 -0.00035 -0.00035 1.94026 A4 1.91057 0.00000 0.00000 0.00001 0.00001 1.91058 A5 1.91077 -0.00000 0.00000 0.00005 0.00005 1.91081 A6 1.91318 -0.00000 0.00000 0.00027 0.00027 1.91344 A7 2.06516 0.00002 0.00000 0.00037 0.00037 2.06553 A8 2.17327 0.00019 0.00000 0.00074 0.00076 2.17404 A9 2.02633 0.00007 0.00000 0.00129 0.00132 2.02765 A10 2.08356 -0.00026 0.00000 -0.00205 -0.00211 2.08145 A11 2.08910 0.00022 0.00000 0.00204 0.00204 2.09114 A12 2.11275 -0.00012 0.00000 -0.00058 -0.00058 2.11217 A13 2.08133 -0.00010 0.00000 -0.00148 -0.00149 2.07985 A14 2.12534 0.00038 0.00000 0.00098 0.00077 2.12610 A15 2.07936 -0.00072 0.00000 -0.00809 -0.00834 2.07102 A16 2.07847 0.00034 0.00000 0.00687 0.00661 2.08508 A17 2.15581 0.00280 0.00000 0.00097 0.00081 2.15662 A18 2.05208 -0.00095 0.00000 -0.00437 -0.00452 2.04756 A19 2.07486 -0.00187 0.00000 0.00249 0.00232 2.07718 A20 2.25832 0.00316 0.00000 -0.01336 -0.01342 2.24490 A21 1.96097 -0.00071 0.00000 0.01975 0.01903 1.98000 A22 1.67374 -0.00192 0.00000 -0.01380 -0.01351 1.66023 A23 1.99493 -0.00233 0.00000 0.00012 0.00084 1.99577 A24 1.87633 0.00086 0.00000 0.04166 0.04170 1.91803 A25 2.33072 0.00411 0.00000 -0.00958 -0.01029 2.32043 A26 1.99130 -0.00327 0.00000 -0.03697 -0.03764 1.95366 A27 1.96114 -0.00084 0.00000 0.04703 0.04626 2.00739 A28 2.03935 -0.00024 0.00000 0.01499 0.01507 2.05442 A29 2.22157 0.00044 0.00000 -0.01934 -0.01926 2.20231 A30 2.02187 -0.00021 0.00000 0.00450 0.00432 2.02619 A31 2.14256 0.00010 0.00000 -0.00450 -0.00467 2.13789 A32 2.06604 -0.00002 0.00000 0.00320 0.00326 2.06931 A33 2.07458 -0.00008 0.00000 0.00130 0.00137 2.07595 A34 2.08522 0.00003 0.00000 0.00118 0.00106 2.08628 A35 2.10935 -0.00003 0.00000 -0.00000 0.00006 2.10940 A36 2.08862 -0.00000 0.00000 -0.00118 -0.00112 2.08750 A37 2.08895 -0.00002 0.00000 0.00150 0.00140 2.09034 A38 2.09705 0.00003 0.00000 -0.00068 -0.00065 2.09640 A39 2.09719 -0.00001 0.00000 -0.00080 -0.00077 2.09641 A40 2.10122 -0.00013 0.00000 -0.00326 -0.00337 2.09785 A41 2.08188 0.00008 0.00000 0.00145 0.00150 2.08338 A42 2.10008 0.00005 0.00000 0.00181 0.00186 2.10195 A43 2.12648 0.00022 0.00000 0.00099 0.00076 2.12725 A44 2.09739 -0.00037 0.00000 -0.01486 -0.01487 2.08252 A45 2.05925 0.00015 0.00000 0.01413 0.01412 2.07336 A46 2.07793 -0.00001 0.00000 0.00100 0.00100 2.07893 A47 2.07963 -0.00001 0.00000 0.00048 0.00048 2.08011 A48 2.12562 0.00002 0.00000 -0.00148 -0.00148 2.12414 A49 2.11999 0.00058 0.00000 0.00306 0.00300 2.12299 A50 2.08579 -0.00028 0.00000 -0.00161 -0.00161 2.08418 A51 2.07740 -0.00030 0.00000 -0.00146 -0.00145 2.07595 A52 2.09609 0.00002 0.00000 0.00005 -0.00003 2.09606 A53 2.07798 -0.00003 0.00000 -0.00011 -0.00007 2.07791 A54 2.10907 0.00001 0.00000 0.00005 0.00009 2.10916 A55 1.65286 0.00019 0.00000 0.05814 0.04651 1.69938 A56 1.41544 0.00005 0.00000 -0.11302 -0.10227 1.31318 D1 3.13023 0.00005 0.00000 0.01483 0.01483 -3.13813 D2 -1.07997 0.00005 0.00000 0.01483 0.01483 -1.06514 D3 1.05683 0.00005 0.00000 0.01513 0.01513 1.07196 D4 0.00595 0.00010 0.00000 -0.01239 -0.01240 -0.00644 D5 3.14089 -0.00012 0.00000 -0.01640 -0.01639 3.12450 D6 -3.14030 -0.00001 0.00000 0.00954 0.00954 -3.13076 D7 0.00443 0.00024 0.00000 0.01512 0.01510 0.01953 D8 0.00814 0.00021 0.00000 0.01366 0.01364 0.02178 D9 -3.13031 0.00046 0.00000 0.01923 0.01920 -3.11111 D10 -3.12969 0.00000 0.00000 -0.01445 -0.01446 3.13904 D11 0.00145 -0.00001 0.00000 -0.01573 -0.01574 -0.01429 D12 0.00562 -0.00020 0.00000 -0.01823 -0.01822 -0.01261 D13 3.13676 -0.00021 0.00000 -0.01950 -0.01950 3.11725 D14 -0.00790 0.00019 0.00000 0.01300 0.01304 0.00513 D15 3.14063 0.00107 0.00000 0.05411 0.05397 -3.08859 D16 3.13060 -0.00006 0.00000 0.00752 0.00758 3.13819 D17 -0.00405 0.00082 0.00000 0.04864 0.04852 0.04447 D18 -3.11546 0.00011 0.00000 -0.00029 -0.00028 -3.11575 D19 -0.00601 -0.00057 0.00000 -0.03393 -0.03387 -0.03988 D20 0.01919 -0.00077 0.00000 -0.04144 -0.04159 -0.02240 D21 3.12865 -0.00146 0.00000 -0.07508 -0.07518 3.05346 D22 -1.11148 -0.00167 0.00000 0.00183 0.00187 -1.10962 D23 2.44913 -0.00130 0.00000 -0.01852 -0.01881 2.43032 D24 0.95557 -0.00058 0.00000 0.03944 0.03959 0.99516 D25 2.06264 -0.00099 0.00000 0.03601 0.03611 2.09876 D26 -0.65993 -0.00063 0.00000 0.01566 0.01544 -0.64449 D27 -2.15349 0.00010 0.00000 0.07361 0.07383 -2.07965 D28 0.02010 0.00058 0.00000 0.02923 0.02917 0.04927 D29 -3.12259 0.00032 0.00000 0.01823 0.01820 -3.10439 D30 3.13109 0.00002 0.00000 -0.00282 -0.00285 3.12824 D31 -0.01160 -0.00025 0.00000 -0.01382 -0.01383 -0.02542 D32 0.18515 -0.00106 0.00000 -0.13161 -0.13100 0.05416 D33 -2.96516 -0.00057 0.00000 -0.05428 -0.05480 -3.01996 D34 2.90115 -0.00110 0.00000 -0.10725 -0.10669 2.79445 D35 -0.24916 -0.00060 0.00000 -0.02991 -0.03050 -0.27966 D36 -1.79546 -0.00134 0.00000 -0.14496 -0.14441 -1.93987 D37 1.33741 -0.00085 0.00000 -0.06762 -0.06822 1.26919 D38 2.99813 -0.00090 0.00000 -0.39268 -0.39202 2.60612 D39 -0.93665 0.00206 0.00000 -0.39648 -0.39572 -1.33237 D40 -3.12214 -0.00095 0.00000 0.02194 0.02278 -3.09936 D41 -0.01226 -0.00119 0.00000 0.02803 0.02883 0.01657 D42 0.02806 -0.00143 0.00000 -0.05409 -0.05490 -0.02683 D43 3.13794 -0.00167 0.00000 -0.04801 -0.04884 3.08909 D44 3.12300 -0.00008 0.00000 -0.03064 -0.03060 3.09240 D45 -0.01888 -0.00015 0.00000 -0.02122 -0.02118 -0.04006 D46 0.00945 0.00012 0.00000 -0.03554 -0.03558 -0.02612 D47 -3.13243 0.00005 0.00000 -0.02613 -0.02615 3.12460 D48 -3.11551 0.00014 0.00000 0.03407 0.03419 -3.08132 D49 0.01306 -0.00002 0.00000 0.05864 0.05855 0.07162 D50 -0.00536 -0.00009 0.00000 0.04027 0.04034 0.03498 D51 3.12321 -0.00026 0.00000 0.06484 0.06470 -3.09527 D52 -0.00351 -0.00008 0.00000 0.00331 0.00332 -0.00020 D53 3.13892 -0.00009 0.00000 0.00200 0.00199 3.14091 D54 3.13837 -0.00000 0.00000 -0.00615 -0.00614 3.13223 D55 -0.00238 -0.00002 0.00000 -0.00747 -0.00747 -0.00985 D56 -0.00681 0.00000 0.00000 0.02609 0.02608 0.01926 D57 3.13716 0.00004 0.00000 0.01605 0.01603 -3.13000 D58 3.13395 0.00002 0.00000 0.02738 0.02739 -3.12185 D59 -0.00527 0.00006 0.00000 0.01735 0.01734 0.01207 D60 0.01080 0.00002 0.00000 -0.02134 -0.02137 -0.01057 D61 -3.13175 0.00009 0.00000 -0.02423 -0.02425 3.12718 D62 -3.13317 -0.00002 0.00000 -0.01130 -0.01132 3.13870 D63 0.00746 0.00005 0.00000 -0.01419 -0.01420 -0.00674 D64 0.02766 -0.00015 0.00000 -0.07091 -0.07091 -0.04325 D65 -3.11466 -0.00015 0.00000 -0.07136 -0.07136 3.09716 D66 -3.11154 -0.00011 0.00000 -0.08100 -0.08100 3.09065 D67 0.02932 -0.00011 0.00000 -0.08145 -0.08145 -0.05213 D68 -0.00450 0.00003 0.00000 -0.01315 -0.01307 -0.01757 D69 -3.13334 0.00019 0.00000 -0.03699 -0.03710 3.11274 D70 3.13807 -0.00004 0.00000 -0.01023 -0.01016 3.12791 D71 0.00922 0.00012 0.00000 -0.03408 -0.03419 -0.02497 D72 2.08145 0.00039 0.00000 0.40217 0.40668 2.48813 D73 -0.02017 -0.00021 0.00000 -0.00368 -0.00368 -0.02385 D74 3.13207 -0.00020 0.00000 -0.00239 -0.00238 3.12968 D75 3.12251 0.00005 0.00000 0.00727 0.00725 3.12976 D76 -0.00844 0.00006 0.00000 0.00856 0.00855 0.00011 Item Value Threshold Converged? Maximum Force 0.004110 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.871048 0.001800 NO RMS Displacement 0.147169 0.001200 NO Predicted change in Energy=-5.878478D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662775 0.190402 0.444182 2 8 0 -0.337374 -0.344284 1.727483 3 6 0 0.923790 -0.147941 2.210404 4 6 0 1.934229 0.538657 1.532355 5 6 0 3.191061 0.669593 2.113124 6 6 0 3.483717 0.125484 3.366002 7 6 0 4.796064 0.268321 4.033336 8 6 0 6.030235 -0.207591 3.623912 9 6 0 6.463788 -0.908084 2.460987 10 6 0 7.836367 -1.296120 2.392697 11 6 0 8.345484 -2.022317 1.346624 12 6 0 7.498344 -2.407777 0.293702 13 6 0 6.147389 -2.026920 0.311032 14 6 0 5.650286 -1.290334 1.359246 15 1 0 4.614347 -0.986633 1.336406 16 1 0 5.504857 -2.315418 -0.508556 17 7 0 8.008898 -3.171235 -0.787644 18 8 0 9.224097 -3.452762 -0.811555 19 8 0 7.231511 -3.544737 -1.689052 20 1 0 9.389036 -2.301267 1.321560 21 1 0 8.496259 -1.011486 3.203849 22 1 0 6.795720 -0.052771 4.378966 23 1 0 4.720347 0.455613 5.096878 24 6 0 2.442319 -0.521405 4.045519 25 6 0 1.186443 -0.671466 3.477999 26 1 0 0.393887 -1.183388 4.010378 27 1 0 2.622563 -0.925690 5.035600 28 1 0 3.944204 1.246771 1.594871 29 1 0 1.753740 0.979593 0.562068 30 1 0 -1.701301 -0.077876 0.265931 31 1 0 -0.560411 1.278323 0.432082 32 1 0 -0.034478 -0.246202 -0.336112 33 8 0 4.793986 2.495313 4.001686 34 1 0 5.305697 2.631126 4.809464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427808 0.000000 3 C 2.398166 1.364660 0.000000 4 C 2.837222 2.444962 1.397195 0.000000 5 C 4.226942 3.691411 2.412124 1.390707 0.000000 6 C 5.072932 4.184036 2.821948 2.435957 1.396927 7 C 6.533530 5.660779 4.300100 3.810261 2.534614 8 C 7.420611 6.645417 5.298806 4.659267 3.333593 9 C 7.487461 6.863797 5.597516 4.844825 3.649769 10 C 8.845443 8.255819 7.009655 6.240339 5.051837 11 C 9.319831 8.851715 7.703307 6.906322 5.865320 12 C 8.566040 8.228743 7.211474 6.416784 5.597606 13 C 7.163280 6.847609 5.867211 5.081785 4.388461 14 C 6.548638 6.073111 4.936527 4.145390 3.233795 15 H 5.479917 5.008502 3.884262 3.089975 2.317784 16 H 6.725067 6.558727 5.751250 5.006041 4.597516 17 N 9.381679 9.163939 8.266036 7.486475 6.810137 18 O 10.611303 10.369719 9.431287 8.635249 7.870520 19 O 8.990089 8.899642 8.156673 7.423797 6.967234 20 H 10.393128 9.929633 8.779934 7.980210 6.918633 21 H 9.640964 8.980973 7.686022 6.946732 5.671052 22 H 8.436279 7.615535 6.260294 5.664546 4.318497 23 H 7.120106 6.129698 4.807271 4.524951 3.359656 24 C 4.808107 3.623720 2.411027 2.774506 2.390239 25 C 3.656018 2.343794 1.396375 2.410210 2.771248 26 H 3.965045 2.539773 2.143095 3.388022 3.854516 27 H 5.755017 4.476929 3.387101 3.858865 3.377718 28 H 4.864592 4.569568 3.383342 2.131979 1.081177 29 H 2.544850 2.735617 2.162675 1.080952 2.137234 30 H 1.087328 2.016781 3.267566 3.898848 5.282617 31 H 1.092793 2.088220 2.720204 2.825054 4.155718 32 H 1.092812 2.088011 2.722623 2.825416 4.152293 33 O 6.909753 6.290164 5.017360 4.254916 3.077221 34 H 7.786878 7.084908 5.803399 5.146326 3.948360 6 7 8 9 10 6 C 0.000000 7 C 1.479186 0.000000 8 C 2.581126 1.384666 0.000000 9 C 3.281484 2.576337 1.425150 0.000000 10 C 4.681223 3.792442 2.441905 1.428008 0.000000 11 C 5.685747 5.006379 3.720168 2.454404 1.371434 12 C 5.654526 5.333730 4.252818 2.831344 2.399129 13 C 4.589208 4.577091 3.781383 2.444220 2.778497 14 C 3.275001 3.210897 2.538781 1.421877 2.418058 15 H 2.575731 2.980161 2.800773 2.165938 3.404841 16 H 5.005518 5.273223 4.668646 3.423205 3.859039 17 N 6.971255 6.737559 5.670989 4.250038 3.695997 18 O 7.950333 7.544992 6.356513 4.980384 4.104160 19 O 7.284919 7.294966 6.388051 4.976361 4.699235 20 H 6.703854 5.920465 4.578848 3.434579 2.137390 21 H 5.142429 4.002174 2.627542 2.166442 1.083716 22 H 3.468031 2.054552 1.086298 2.126119 2.564006 23 H 2.152713 1.082558 2.079729 3.441972 4.482270 24 C 1.401685 2.482727 3.626207 4.339640 5.694538 25 C 2.434161 3.771069 4.868140 5.379653 6.766798 26 H 3.416931 4.635423 5.733233 6.270575 7.617094 27 H 2.152698 2.674752 3.757759 4.624278 5.857124 28 H 2.146214 2.762090 3.253261 3.426641 4.717177 29 H 3.403582 4.670262 5.391912 5.417913 6.747476 30 H 6.044518 7.518573 8.430274 8.495658 9.847556 31 H 5.127562 6.533066 7.472104 7.631265 8.998758 32 H 5.120692 6.533831 7.243206 7.105584 8.396364 33 O 2.781544 2.227218 2.996117 4.092078 5.120536 34 H 3.417812 2.538691 3.160507 4.402559 5.260068 11 12 13 14 15 11 C 0.000000 12 C 1.405300 0.000000 13 C 2.429833 1.403720 0.000000 14 C 2.792857 2.408190 1.374199 0.000000 15 H 3.872225 3.379988 2.117500 1.079780 0.000000 16 H 3.405402 2.150846 1.080650 2.135564 2.441836 17 N 2.447121 1.418747 2.445764 3.702698 4.561474 18 O 2.734203 2.300394 3.572024 4.707504 5.652019 19 O 3.574076 2.301128 2.734854 4.107886 4.748351 20 H 1.080483 2.154658 3.406568 3.873197 4.952387 21 H 2.119858 3.378523 3.862212 3.402922 4.307807 22 H 3.933952 4.767506 4.567897 3.458654 3.858453 23 H 5.774613 6.243938 5.577073 4.228831 4.028953 24 C 6.662142 6.572512 5.471793 4.254218 3.503347 25 C 7.590746 7.279740 6.039695 4.979759 4.054168 26 H 8.427769 8.110865 6.891988 5.888096 5.000113 27 H 6.896590 6.960992 5.996553 4.776573 4.201780 28 H 5.488154 5.261243 4.149617 3.066454 2.346059 29 H 7.285471 6.674337 5.329756 4.579425 3.556504 30 H 10.290123 9.490136 8.087196 7.530686 6.469866 31 H 9.541780 8.862844 7.478895 6.784570 5.720660 32 H 8.729831 7.862092 6.465697 6.023371 4.995712 33 O 6.330203 6.715875 5.991929 4.695408 4.388614 34 H 6.548748 7.112689 6.530064 5.234558 5.062438 16 17 18 19 20 16 H 0.000000 17 N 2.660927 0.000000 18 O 3.901039 1.247613 0.000000 19 O 2.426135 1.247546 2.179188 0.000000 20 H 4.293760 2.666527 2.429676 3.907034 0.000000 21 H 4.942740 4.564433 4.755317 5.653090 2.450224 22 H 5.538391 6.155524 6.663217 7.014598 4.596603 23 H 6.301981 7.654815 8.394566 8.267865 6.606820 24 C 5.773840 7.833765 8.841750 8.059913 7.671033 25 C 6.102778 8.425582 9.525742 8.455586 8.636493 26 H 6.915510 9.217427 10.313763 9.209375 9.454740 27 H 6.401299 8.244104 9.173634 8.562870 7.840374 28 H 4.421452 6.458862 7.466845 6.674511 6.504573 29 H 5.106292 7.627457 8.794251 7.452723 8.344976 30 H 7.585192 10.245333 11.485432 9.779377 11.360167 31 H 7.112471 9.732387 10.939214 9.406124 10.611132 32 H 5.915710 8.570624 9.809653 8.093540 9.786409 33 O 6.632552 8.085982 8.841536 8.649175 7.162733 34 H 7.265625 8.503077 9.163155 9.169556 7.291614 21 22 23 24 25 21 H 0.000000 22 H 2.278567 0.000000 23 H 4.471403 2.254113 0.000000 24 C 6.131785 4.391231 2.692459 0.000000 25 C 7.322853 5.714763 4.047166 1.386297 0.000000 26 H 8.144230 6.511346 4.752375 2.153028 1.083346 27 H 6.153290 4.313744 2.512459 1.084525 2.133821 28 H 5.330079 4.191794 3.673198 3.374578 3.851110 29 H 7.510324 6.407500 5.444246 3.855070 3.398599 30 H 10.653320 9.440183 8.053585 5.625974 4.359908 31 H 9.744187 8.453541 7.093911 5.031136 4.016315 32 H 9.267711 8.301866 7.253846 5.040729 4.027274 33 O 5.161493 3.262209 2.316300 3.825291 4.828779 34 H 5.101599 3.099806 2.271145 4.326777 5.445013 26 27 28 29 30 26 H 0.000000 27 H 2.466675 0.000000 28 H 4.934075 4.278426 0.000000 29 H 4.291682 4.939377 2.436432 0.000000 30 H 4.430898 6.493407 5.949159 3.625361 0.000000 31 H 4.446898 6.015095 4.652379 2.336970 1.780031 32 H 4.466966 6.031323 4.667716 2.346705 1.780193 33 O 5.735311 4.181783 2.841433 4.834405 7.922494 34 H 6.270162 4.461085 3.755491 5.777918 8.779545 31 32 33 34 31 H 0.000000 32 H 1.786310 0.000000 33 O 6.549252 7.046024 0.000000 34 H 7.443304 7.954461 0.965815 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 4.679344 -2.956167 0.679510 2 8 0 4.575853 -2.029517 -0.401806 3 6 0 3.683813 -1.002628 -0.291986 4 6 0 2.849453 -0.791766 0.808711 5 6 0 1.965970 0.282254 0.810936 6 6 0 1.878710 1.166330 -0.267117 7 6 0 0.976597 2.338306 -0.292719 8 6 0 -0.407397 2.364600 -0.258551 9 6 0 -1.395232 1.344862 -0.134579 10 6 0 -2.766735 1.738762 -0.189636 11 6 0 -3.795821 0.833719 -0.137555 12 6 0 -3.507710 -0.537202 -0.026028 13 6 0 -2.173047 -0.964585 0.054282 14 6 0 -1.150019 -0.048062 0.011600 15 1 0 -0.132980 -0.399234 0.102343 16 1 0 -1.959324 -2.019241 0.153409 17 7 0 -4.562422 -1.485236 0.014668 18 8 0 -5.742709 -1.081306 -0.002737 19 8 0 -4.286123 -2.700733 0.065623 20 1 0 -4.824585 1.161171 -0.180703 21 1 0 -2.999669 2.792889 -0.284500 22 1 0 -0.798180 3.366409 -0.412531 23 1 0 1.429203 3.220849 -0.726539 24 6 0 2.755510 0.959729 -1.341015 25 6 0 3.634972 -0.111599 -1.366018 26 1 0 4.299491 -0.265214 -2.207714 27 1 0 2.740980 1.646533 -2.180231 28 1 0 1.364599 0.457204 1.692237 29 1 0 2.883731 -1.447480 1.667386 30 1 0 5.439478 -3.674662 0.382449 31 1 0 4.990808 -2.455990 1.599842 32 1 0 3.732348 -3.475433 0.846239 33 8 0 1.798168 3.262239 1.559811 34 1 0 1.639098 4.184056 1.319499 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5100505 0.1598106 0.1299877 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1414.1383707959 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.14D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.23D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999910 0.011818 -0.003810 0.005112 Ang= 1.54 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 21692163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2159. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2592 203. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2159. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2559 2354. Error on total polarization charges = 0.02553 SCF Done: E(RB3LYP) = -935.937872325 A.U. after 16 cycles NFock= 16 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 0.000007958 -0.000067951 0.000047967 2 8 -0.000181982 0.000216634 0.000014636 3 6 0.000324478 0.000046257 -0.000340131 4 6 -0.000623551 -0.000285266 -0.000275644 5 6 -0.000826649 0.000592508 0.001834828 6 6 -0.000843371 0.002932409 0.001161118 7 6 -0.000448750 -0.000995633 -0.002479122 8 6 -0.004928066 0.002125193 0.006141886 9 6 0.003598310 0.002390255 -0.001272253 10 6 -0.000842196 -0.000423925 0.000958845 11 6 -0.000304685 -0.000037810 -0.001040786 12 6 0.000313233 0.000426855 0.000386897 13 6 -0.000113962 -0.000312085 0.000764945 14 6 -0.001342612 0.000151681 -0.001271527 15 1 0.001572790 -0.002850108 -0.000493492 16 1 0.000056373 0.000087661 -0.000106514 17 7 0.000537851 -0.000333580 -0.000877462 18 8 -0.000695296 -0.000103576 0.000239007 19 8 0.000359326 0.000469886 0.000388961 20 1 -0.000020581 -0.000176142 0.000048380 21 1 -0.000195134 0.000009238 0.000193864 22 1 0.003029963 -0.002140642 -0.002330032 23 1 -0.000717896 -0.000931742 -0.000951113 24 6 0.000534242 -0.001126479 -0.000088353 25 6 -0.000047588 -0.000094350 0.000282417 26 1 0.000073975 -0.000155003 -0.000036488 27 1 -0.000056585 0.000074921 0.000082001 28 1 0.000976814 -0.000579225 -0.000344245 29 1 -0.000079965 0.000189911 0.000069997 30 1 0.000006384 -0.000010849 -0.000017517 31 1 -0.000011382 0.000006029 0.000016952 32 1 0.000017934 0.000009005 -0.000003775 33 8 0.000142513 0.000912088 -0.000307482 34 1 0.000728107 -0.000016165 -0.000396766 ------------------------------------------------------------------- Cartesian Forces: Max 0.006141886 RMS 0.001240966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008043348 RMS 0.001256838 Search for a saddle point. Step number 17 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03515 -0.00149 0.00162 0.00396 0.00623 Eigenvalues --- 0.00707 0.01263 0.01320 0.01499 0.01697 Eigenvalues --- 0.01719 0.01760 0.01788 0.01935 0.01964 Eigenvalues --- 0.02083 0.02243 0.02317 0.02327 0.02372 Eigenvalues --- 0.02522 0.02581 0.02752 0.02759 0.02809 Eigenvalues --- 0.03049 0.03255 0.03643 0.05918 0.07925 Eigenvalues --- 0.08520 0.08551 0.08592 0.10312 0.10884 Eigenvalues --- 0.10905 0.11142 0.11253 0.11308 0.11677 Eigenvalues --- 0.11790 0.12442 0.12538 0.12754 0.14462 Eigenvalues --- 0.16919 0.17366 0.17608 0.17748 0.18272 Eigenvalues --- 0.18493 0.19101 0.19599 0.19928 0.21853 Eigenvalues --- 0.21964 0.22673 0.24319 0.25133 0.26277 Eigenvalues --- 0.27632 0.31288 0.31978 0.32101 0.32882 Eigenvalues --- 0.33073 0.33826 0.34160 0.34658 0.34979 Eigenvalues --- 0.35160 0.35376 0.35469 0.35582 0.35856 Eigenvalues --- 0.36068 0.36476 0.36721 0.37138 0.38197 Eigenvalues --- 0.39033 0.40217 0.40740 0.42649 0.43690 Eigenvalues --- 0.44116 0.44829 0.46094 0.46281 0.48492 Eigenvalues --- 0.48517 0.51856 0.51885 0.52120 0.64403 Eigenvalues --- 2.80517 Eigenvectors required to have negative eigenvalues: R16 R32 D35 D34 D27 1 -0.83145 -0.33876 -0.14913 -0.14125 -0.11556 A55 D24 D36 D23 R14 1 0.11013 -0.10974 0.10310 0.10273 0.10079 RFO step: Lambda0=3.388039802D-06 Lambda=-2.07846891D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16940096 RMS(Int)= 0.01728745 Iteration 2 RMS(Cart)= 0.05951342 RMS(Int)= 0.00123653 Iteration 3 RMS(Cart)= 0.00191613 RMS(Int)= 0.00014583 Iteration 4 RMS(Cart)= 0.00000211 RMS(Int)= 0.00014582 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69817 -0.00006 0.00000 -0.00154 -0.00154 2.69663 R2 2.05475 0.00000 0.00000 0.00018 0.00018 2.05493 R3 2.06508 0.00000 0.00000 0.00023 0.00023 2.06531 R4 2.06512 0.00001 0.00000 0.00043 0.00043 2.06554 R5 2.57883 0.00011 0.00000 0.00367 0.00367 2.58251 R6 2.64032 -0.00014 0.00000 -0.00382 -0.00388 2.63644 R7 2.63877 0.00030 0.00000 0.00237 0.00232 2.64108 R8 2.62805 0.00060 0.00000 0.00647 0.00647 2.63453 R9 2.04270 0.00003 0.00000 0.00037 0.00037 2.04307 R10 2.63981 -0.00106 0.00000 -0.01397 -0.01392 2.62589 R11 2.04313 0.00054 0.00000 -0.00090 -0.00090 2.04223 R12 2.79526 -0.00058 0.00000 0.01186 0.01186 2.80712 R13 2.64880 0.00015 0.00000 0.00166 0.00172 2.65052 R14 2.61664 0.00065 0.00000 -0.01674 -0.01674 2.59990 R15 2.04574 -0.00136 0.00000 -0.00204 -0.00197 2.04377 R16 4.20883 -0.00012 0.00000 0.03899 0.03897 4.24780 R17 2.69314 0.00290 0.00000 0.01536 0.01536 2.70850 R18 2.05280 0.00021 0.00000 0.00085 0.00085 2.05366 R19 2.69854 -0.00047 0.00000 -0.00807 -0.00808 2.69047 R20 2.68696 0.00210 0.00000 0.00751 0.00750 2.69446 R21 2.59164 0.00034 0.00000 0.00381 0.00381 2.59545 R22 2.04793 0.00003 0.00000 0.00013 0.00013 2.04806 R23 2.65563 -0.00112 0.00000 -0.00665 -0.00664 2.64899 R24 2.04182 0.00003 0.00000 0.00007 0.00007 2.04188 R25 2.65265 -0.00032 0.00000 -0.00275 -0.00274 2.64991 R26 2.68104 0.00024 0.00000 0.00950 0.00950 2.69054 R27 2.59686 -0.00016 0.00000 0.00181 0.00181 2.59867 R28 2.04213 0.00002 0.00000 0.00006 0.00006 2.04219 R29 2.04049 -0.00230 0.00000 -0.00292 -0.00292 2.03757 R30 2.35765 -0.00065 0.00000 -0.00562 -0.00562 2.35202 R31 2.35752 -0.00065 0.00000 -0.00542 -0.00542 2.35209 R32 4.37717 0.00113 0.00000 0.11244 0.11243 4.48960 R33 2.61972 -0.00000 0.00000 0.00044 0.00044 2.62016 R34 2.04946 0.00004 0.00000 -0.00001 -0.00001 2.04945 R35 2.04723 0.00000 0.00000 0.00012 0.00012 2.04735 R36 1.82513 0.00005 0.00000 -0.00109 -0.00109 1.82403 A1 1.84691 0.00002 0.00000 0.00080 0.00080 1.84771 A2 1.94058 -0.00002 0.00000 0.00062 0.00062 1.94120 A3 1.94026 -0.00000 0.00000 0.00035 0.00035 1.94061 A4 1.91058 0.00000 0.00000 -0.00040 -0.00040 1.91018 A5 1.91081 -0.00001 0.00000 -0.00059 -0.00059 1.91023 A6 1.91344 0.00000 0.00000 -0.00076 -0.00076 1.91268 A7 2.06553 -0.00001 0.00000 -0.00127 -0.00127 2.06426 A8 2.17404 0.00000 0.00000 0.00109 0.00111 2.17515 A9 2.02765 -0.00000 0.00000 -0.00217 -0.00215 2.02550 A10 2.08145 -0.00000 0.00000 0.00112 0.00107 2.08252 A11 2.09114 -0.00015 0.00000 -0.00168 -0.00167 2.08947 A12 2.11217 0.00006 0.00000 0.00104 0.00104 2.11320 A13 2.07985 0.00009 0.00000 0.00061 0.00060 2.08045 A14 2.12610 0.00011 0.00000 -0.00136 -0.00124 2.12486 A15 2.07102 0.00042 0.00000 0.01476 0.01470 2.08573 A16 2.08508 -0.00052 0.00000 -0.01312 -0.01320 2.07188 A17 2.15662 0.00072 0.00000 0.00939 0.00887 2.16549 A18 2.04756 0.00020 0.00000 0.00748 0.00725 2.05481 A19 2.07718 -0.00091 0.00000 -0.01383 -0.01435 2.06283 A20 2.24490 0.00495 0.00000 0.00411 0.00386 2.24875 A21 1.98000 -0.00268 0.00000 -0.00721 -0.00792 1.97208 A22 1.66023 -0.00045 0.00000 0.02844 0.02855 1.68878 A23 1.99577 -0.00190 0.00000 -0.01491 -0.01521 1.98055 A24 1.91803 -0.00248 0.00000 -0.01955 -0.01960 1.89842 A25 2.32043 0.00709 0.00000 0.00454 0.00448 2.32491 A26 1.95366 0.00099 0.00000 0.05438 0.05433 2.00799 A27 2.00739 -0.00804 0.00000 -0.05780 -0.05788 1.94951 A28 2.05442 -0.00420 0.00000 -0.01088 -0.01088 2.04354 A29 2.20231 0.00538 0.00000 0.01127 0.01127 2.21358 A30 2.02619 -0.00119 0.00000 -0.00002 -0.00015 2.02604 A31 2.13789 0.00086 0.00000 0.00223 0.00213 2.14002 A32 2.06931 -0.00068 0.00000 -0.00274 -0.00272 2.06659 A33 2.07595 -0.00017 0.00000 0.00060 0.00062 2.07658 A34 2.08628 0.00012 0.00000 -0.00098 -0.00104 2.08524 A35 2.10940 -0.00002 0.00000 -0.00015 -0.00012 2.10928 A36 2.08750 -0.00010 0.00000 0.00112 0.00115 2.08866 A37 2.09034 -0.00019 0.00000 0.00207 0.00202 2.09236 A38 2.09640 0.00003 0.00000 -0.00173 -0.00172 2.09468 A39 2.09641 0.00017 0.00000 -0.00029 -0.00027 2.09614 A40 2.09785 0.00053 0.00000 0.00101 0.00095 2.09880 A41 2.08338 -0.00032 0.00000 0.00014 0.00016 2.08354 A42 2.10195 -0.00022 0.00000 -0.00118 -0.00117 2.10078 A43 2.12725 -0.00010 0.00000 -0.00328 -0.00338 2.12387 A44 2.08252 0.00165 0.00000 0.01220 0.01221 2.09473 A45 2.07336 -0.00155 0.00000 -0.00879 -0.00877 2.06459 A46 2.07893 -0.00002 0.00000 -0.00202 -0.00202 2.07691 A47 2.08011 -0.00013 0.00000 -0.00203 -0.00203 2.07808 A48 2.12414 0.00015 0.00000 0.00405 0.00405 2.12819 A49 2.12299 -0.00006 0.00000 -0.00573 -0.00560 2.11740 A50 2.08418 0.00006 0.00000 0.00495 0.00488 2.08907 A51 2.07595 -0.00001 0.00000 0.00077 0.00070 2.07665 A52 2.09606 -0.00009 0.00000 0.00041 0.00042 2.09648 A53 2.07791 0.00009 0.00000 0.00043 0.00042 2.07833 A54 2.10916 0.00001 0.00000 -0.00079 -0.00080 2.10836 A55 1.69938 -0.00017 0.00000 -0.02825 -0.02872 1.67066 A56 1.31318 0.00038 0.00000 0.00501 0.00534 1.31851 D1 -3.13813 -0.00004 0.00000 0.00864 0.00864 -3.12949 D2 -1.06514 -0.00003 0.00000 0.00897 0.00897 -1.05617 D3 1.07196 -0.00004 0.00000 0.00868 0.00868 1.08063 D4 -0.00644 0.00004 0.00000 -0.00711 -0.00711 -0.01355 D5 3.12450 0.00005 0.00000 -0.00351 -0.00351 3.12099 D6 -3.13076 -0.00004 0.00000 0.00361 0.00363 -3.12713 D7 0.01953 -0.00004 0.00000 0.00708 0.00704 0.02657 D8 0.02178 -0.00006 0.00000 -0.00007 -0.00006 0.02173 D9 -3.11111 -0.00005 0.00000 0.00341 0.00335 -3.10776 D10 3.13904 0.00008 0.00000 -0.00371 -0.00368 3.13535 D11 -0.01429 0.00010 0.00000 0.00141 0.00138 -0.01291 D12 -0.01261 0.00010 0.00000 -0.00031 -0.00029 -0.01289 D13 3.11725 0.00011 0.00000 0.00481 0.00478 3.12203 D14 0.00513 -0.00007 0.00000 -0.00285 -0.00291 0.00222 D15 -3.08859 -0.00040 0.00000 -0.00937 -0.00954 -3.09813 D16 3.13819 -0.00007 0.00000 -0.00626 -0.00625 3.13193 D17 0.04447 -0.00040 0.00000 -0.01278 -0.01288 0.03158 D18 -3.11575 0.00003 0.00000 -0.04831 -0.04869 3.11875 D19 -0.03988 0.00015 0.00000 0.00575 0.00584 -0.03404 D20 -0.02240 0.00039 0.00000 -0.04099 -0.04137 -0.06377 D21 3.05346 0.00051 0.00000 0.01307 0.01317 3.06663 D22 -1.10962 0.00009 0.00000 -0.26366 -0.26379 -1.37340 D23 2.43032 -0.00032 0.00000 -0.20489 -0.20503 2.22529 D24 0.99516 -0.00098 0.00000 -0.26083 -0.26082 0.73434 D25 2.09876 -0.00007 0.00000 -0.31937 -0.31933 1.77943 D26 -0.64449 -0.00047 0.00000 -0.26059 -0.26056 -0.90505 D27 -2.07965 -0.00114 0.00000 -0.31654 -0.31636 -2.39601 D28 0.04927 -0.00011 0.00000 -0.00625 -0.00628 0.04300 D29 -3.10439 -0.00005 0.00000 -0.00756 -0.00752 -3.11191 D30 3.12824 0.00006 0.00000 0.04612 0.04582 -3.10912 D31 -0.02542 0.00012 0.00000 0.04481 0.04458 0.01916 D32 0.05416 0.00015 0.00000 0.18371 0.18384 0.23800 D33 -3.01996 -0.00027 0.00000 0.16347 0.16317 -2.85679 D34 2.79445 0.00043 0.00000 0.12599 0.12624 2.92069 D35 -0.27966 0.00002 0.00000 0.10575 0.10556 -0.17410 D36 -1.93987 -0.00035 0.00000 0.15863 0.15890 -1.78097 D37 1.26919 -0.00077 0.00000 0.13839 0.13823 1.40742 D38 2.60612 -0.00184 0.00000 0.07472 0.07515 2.68126 D39 -1.33237 0.00247 0.00000 0.08703 0.08701 -1.24536 D40 -3.09936 -0.00099 0.00000 0.03450 0.03484 -3.06452 D41 0.01657 -0.00165 0.00000 0.05263 0.05296 0.06953 D42 -0.02683 -0.00029 0.00000 0.05861 0.05828 0.03144 D43 3.08909 -0.00094 0.00000 0.07673 0.07640 -3.11769 D44 3.09240 0.00019 0.00000 0.04615 0.04603 3.13843 D45 -0.04006 -0.00008 0.00000 0.03398 0.03389 -0.00617 D46 -0.02612 0.00067 0.00000 0.02967 0.02969 0.00356 D47 3.12460 0.00041 0.00000 0.01751 0.01754 -3.14104 D48 -3.08132 0.00006 0.00000 -0.04793 -0.04799 -3.12931 D49 0.07162 -0.00052 0.00000 -0.06173 -0.06187 0.00975 D50 0.03498 -0.00063 0.00000 -0.03021 -0.03017 0.00481 D51 -3.09527 -0.00121 0.00000 -0.04401 -0.04405 -3.13932 D52 -0.00020 -0.00022 0.00000 -0.00715 -0.00718 -0.00738 D53 3.14091 -0.00020 0.00000 -0.00664 -0.00666 3.13425 D54 3.13223 0.00004 0.00000 0.00505 0.00501 3.13724 D55 -0.00985 0.00007 0.00000 0.00556 0.00553 -0.00432 D56 0.01926 -0.00029 0.00000 -0.01631 -0.01633 0.00294 D57 -3.13000 -0.00011 0.00000 -0.00940 -0.00942 -3.13942 D58 -3.12185 -0.00032 0.00000 -0.01681 -0.01684 -3.13869 D59 0.01207 -0.00013 0.00000 -0.00990 -0.00993 0.00214 D60 -0.01057 0.00035 0.00000 0.01580 0.01578 0.00522 D61 3.12718 0.00037 0.00000 0.00720 0.00717 3.13435 D62 3.13870 0.00017 0.00000 0.00890 0.00888 -3.13561 D63 -0.00674 0.00019 0.00000 0.00030 0.00026 -0.00648 D64 -0.04325 0.00025 0.00000 -0.02253 -0.02252 -0.06577 D65 3.09716 0.00018 0.00000 -0.02263 -0.02263 3.07454 D66 3.09065 0.00044 0.00000 -0.01558 -0.01559 3.07506 D67 -0.05213 0.00037 0.00000 -0.01569 -0.01570 -0.06782 D68 -0.01757 0.00012 0.00000 0.00841 0.00840 -0.00917 D69 3.11274 0.00071 0.00000 0.02227 0.02218 3.13492 D70 3.12791 0.00010 0.00000 0.01709 0.01710 -3.13817 D71 -0.02497 0.00069 0.00000 0.03096 0.03088 0.00591 D72 2.48813 -0.00076 0.00000 -0.08996 -0.08945 2.39868 D73 -0.02385 -0.00000 0.00000 0.00379 0.00374 -0.02012 D74 3.12968 -0.00002 0.00000 -0.00143 -0.00142 3.12826 D75 3.12976 -0.00006 0.00000 0.00507 0.00494 3.13470 D76 0.00011 -0.00008 0.00000 -0.00015 -0.00022 -0.00011 Item Value Threshold Converged? Maximum Force 0.008043 0.000450 NO RMS Force 0.001257 0.000300 NO Maximum Displacement 0.731073 0.001800 NO RMS Displacement 0.205211 0.001200 NO Predicted change in Energy=-1.698495D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748661 0.135178 0.523628 2 8 0 -0.327574 -0.496206 1.732079 3 6 0 0.919719 -0.209808 2.211499 4 6 0 1.828027 0.650600 1.594171 5 6 0 3.083071 0.856118 2.165334 6 6 0 3.463581 0.222201 3.341874 7 6 0 4.795578 0.381499 3.979843 8 6 0 5.991042 -0.208900 3.640512 9 6 0 6.435166 -0.932671 2.485871 10 6 0 7.745214 -1.488140 2.533244 11 6 0 8.283224 -2.205368 1.492813 12 6 0 7.522876 -2.415684 0.334089 13 6 0 6.225398 -1.891286 0.245082 14 6 0 5.698166 -1.166162 1.287810 15 1 0 4.699899 -0.772324 1.183160 16 1 0 5.648955 -2.052595 -0.654678 17 7 0 8.068245 -3.159765 -0.750368 18 8 0 9.246460 -3.554556 -0.679145 19 8 0 7.352914 -3.397554 -1.740809 20 1 0 9.283611 -2.608691 1.556652 21 1 0 8.338642 -1.333857 3.426905 22 1 0 6.761460 -0.160820 4.405475 23 1 0 4.733738 0.660868 5.022821 24 6 0 2.523548 -0.608555 3.969135 25 6 0 1.274558 -0.833675 3.410734 26 1 0 0.559346 -1.486741 3.896279 27 1 0 2.777211 -1.097093 4.903571 28 1 0 3.768800 1.554076 1.706478 29 1 0 1.571595 1.172142 0.682517 30 1 0 -1.759092 -0.221453 0.338329 31 1 0 -0.760326 1.222950 0.628851 32 1 0 -0.104512 -0.145094 -0.313780 33 8 0 4.972227 2.601257 3.672850 34 1 0 5.560223 2.755599 4.422597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426995 0.000000 3 C 2.398210 1.366604 0.000000 4 C 2.837436 2.445567 1.395141 0.000000 5 C 4.230499 3.694454 2.412141 1.394131 0.000000 6 C 5.068832 4.180957 2.817022 2.431672 1.389562 7 C 6.537941 5.662993 4.301043 3.817094 2.539761 8 C 7.433502 6.606783 5.268814 4.717727 3.430263 9 C 7.523168 6.818604 5.569377 4.952535 3.813010 10 C 8.878041 8.172864 6.951621 6.361538 5.231297 11 C 9.380427 8.782046 7.662896 7.059489 6.071784 12 C 8.658010 8.201728 7.210565 6.589477 5.811197 13 C 7.267849 6.862860 5.902914 5.255292 4.594541 14 C 6.621105 6.079125 4.959977 4.286310 3.420290 15 H 5.562855 5.064884 3.957735 3.231299 2.496121 16 H 6.863254 6.621017 5.828938 5.192695 4.795503 17 N 9.498291 9.151331 8.281082 7.678285 7.034244 18 O 10.722091 10.335842 9.427501 8.825217 8.095212 19 O 9.123781 8.914520 8.195637 7.618006 7.182147 20 H 10.451910 9.842167 8.725718 8.136960 7.128961 21 H 9.652262 8.870028 7.601390 7.048765 5.831687 22 H 8.459212 7.583795 6.240343 5.735905 4.425261 23 H 7.111665 6.146925 4.817505 4.494319 3.305760 24 C 4.809575 3.625733 2.412582 2.776630 2.389985 25 C 3.656155 2.344908 1.397600 2.410250 2.770766 26 H 3.964376 2.539990 2.144507 3.387843 3.854134 27 H 5.756228 4.478740 3.388924 3.861024 3.377354 28 H 4.880559 4.580895 3.388746 2.143708 1.080703 29 H 2.546395 2.737118 2.161600 1.081146 2.140836 30 H 1.087424 2.016748 3.268780 3.899363 5.286364 31 H 1.092912 2.088034 2.716638 2.821170 4.155364 32 H 1.093037 2.087720 2.725852 2.829860 4.160423 33 O 6.980523 6.438071 5.143973 4.244051 2.981111 34 H 7.865785 7.244258 5.934380 5.134228 3.852212 6 7 8 9 10 6 C 0.000000 7 C 1.485462 0.000000 8 C 2.581297 1.375809 0.000000 9 C 3.301028 2.578225 1.433279 0.000000 10 C 4.680975 3.780020 2.437133 1.423733 0.000000 11 C 5.704478 5.004086 3.721907 2.453822 1.373451 12 C 5.699394 5.343586 4.260147 2.830655 2.397093 13 C 4.656670 4.599824 3.796616 2.446238 2.776338 14 C 3.337678 3.233722 2.556821 1.425846 2.417680 15 H 2.679106 3.026862 2.832503 2.175756 3.407206 16 H 5.091462 5.303948 4.686673 3.425698 3.856910 17 N 7.027593 6.754687 5.683503 4.254425 3.698754 18 O 7.992132 7.550434 6.360079 4.979456 4.104054 19 O 7.352768 7.317586 6.401627 4.978226 4.697583 20 H 6.713696 5.912321 4.576296 3.433094 2.139166 21 H 5.118083 3.975109 2.611969 2.160953 1.083786 22 H 3.486253 2.083259 1.086749 2.094541 2.496958 23 H 2.152048 1.081514 2.061089 3.445336 4.459284 24 C 1.402595 2.478394 3.505885 4.195935 5.486460 25 C 2.431345 3.768038 4.763231 5.243762 6.562599 26 H 3.415030 4.630654 5.585841 6.068072 7.313997 27 H 2.156511 2.667078 3.565517 4.387817 5.518371 28 H 2.131096 2.756339 3.433211 3.728388 5.074494 29 H 3.399144 4.678840 5.494409 5.597914 6.972507 30 H 6.041061 7.522491 8.424319 8.500801 9.836359 31 H 5.118924 6.542573 7.530025 7.737592 9.128030 32 H 5.121523 6.536312 7.266105 7.157214 8.457394 33 O 2.836453 2.247838 2.989316 4.004717 5.070633 34 H 3.461499 2.533193 3.096048 4.256732 5.133533 11 12 13 14 15 11 C 0.000000 12 C 1.401785 0.000000 13 C 2.426958 1.402272 0.000000 14 C 2.793653 2.408414 1.375159 0.000000 15 H 3.871655 3.375019 2.111685 1.078237 0.000000 16 H 3.402121 2.149668 1.080683 2.135755 2.432582 17 N 2.447233 1.423773 2.448682 3.707546 4.558964 18 O 2.732313 2.300959 3.570361 4.707837 5.646256 19 O 3.569747 2.301772 2.735672 4.109725 4.741299 20 H 1.080518 2.152231 3.404050 3.874091 4.951985 21 H 2.122102 3.376587 3.860120 3.402347 4.311631 22 H 3.870342 4.715968 4.537703 3.444001 3.873923 23 H 5.768459 6.263280 5.618303 4.268309 4.098558 24 C 6.469609 6.439919 5.405336 4.192687 3.539065 25 C 7.394685 7.142127 5.970822 4.917892 4.086418 26 H 8.121044 7.876730 6.752706 5.771858 5.001558 27 H 6.570976 6.718645 5.849979 4.648706 4.200435 28 H 5.878699 5.633430 4.476726 3.361165 2.559872 29 H 7.557123 6.957848 5.588722 4.781488 3.717241 30 H 10.301303 9.537798 8.157764 7.576587 6.537260 31 H 9.710077 9.051961 7.658073 6.917673 5.839730 32 H 8.823980 7.984508 6.590089 6.105632 5.071156 33 O 6.230482 6.543916 5.788175 4.517615 4.201638 34 H 6.372563 6.878232 6.283918 5.022561 4.866245 16 17 18 19 20 16 H 0.000000 17 N 2.662319 0.000000 18 O 3.898528 1.244638 0.000000 19 O 2.427358 1.244675 2.176533 0.000000 20 H 4.290681 2.665171 2.427927 3.901685 0.000000 21 H 4.940680 4.566910 4.755553 5.651175 2.452757 22 H 5.515581 6.106069 6.598942 6.971591 4.524280 23 H 6.358813 7.684132 8.405170 8.311291 6.588299 24 C 5.764813 7.715312 8.688093 7.981525 7.451112 25 C 6.094973 8.299376 9.363841 8.370083 8.410305 26 H 6.850950 8.987429 10.033758 9.032194 9.101946 27 H 6.328826 8.013531 8.891402 8.389098 7.471281 28 H 4.702991 6.836784 7.860921 7.017714 6.911167 29 H 5.367671 7.938831 9.115884 7.757466 8.633307 30 H 7.695343 10.314818 11.544132 9.871123 11.363296 31 H 7.311330 9.952593 11.165625 9.632706 10.789947 32 H 6.071010 8.721973 9.959850 8.260031 9.884568 33 O 6.390916 7.895540 8.666197 8.423842 7.085893 34 H 6.993234 8.248713 8.912585 8.891715 7.131119 21 22 23 24 25 21 H 0.000000 22 H 2.195704 0.000000 23 H 4.418281 2.273312 0.000000 24 C 5.885184 4.283778 2.758012 0.000000 25 C 7.081789 5.616791 4.098586 1.386531 0.000000 26 H 7.794943 6.362670 4.827719 2.152814 1.083410 27 H 5.759003 4.122978 2.632991 1.084520 2.134459 28 H 5.673049 4.379666 3.567500 3.368567 3.850596 29 H 7.720403 6.524715 5.394329 3.857325 3.399221 30 H 10.617955 9.441671 8.054799 5.627931 4.360908 31 H 9.856855 8.529653 7.057453 5.029487 4.013644 32 H 9.310893 8.331458 7.248279 5.046271 4.030878 33 O 5.184435 3.371523 2.375796 4.048050 5.053734 34 H 5.043279 3.154166 2.330503 4.554619 5.680993 26 27 28 29 30 26 H 0.000000 27 H 2.466858 0.000000 28 H 4.933801 4.270053 0.000000 29 H 4.292153 4.941683 2.453992 0.000000 30 H 4.431153 6.495092 5.965058 3.626851 0.000000 31 H 4.445228 6.014150 4.667323 2.333092 1.779954 32 H 4.468257 6.035841 4.687341 2.353095 1.780087 33 O 6.019565 4.473316 2.532083 4.748553 8.024797 34 H 6.578999 4.776999 3.468451 5.692511 8.894742 31 32 33 34 31 H 0.000000 32 H 1.786110 0.000000 33 O 6.635347 7.014908 0.000000 34 H 7.529333 7.933253 0.965236 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 4.821948 -2.863198 0.604813 2 8 0 4.553781 -2.023204 -0.517154 3 6 0 3.689751 -0.977509 -0.351075 4 6 0 3.031231 -0.674921 0.841071 5 6 0 2.156079 0.409140 0.891293 6 6 0 1.913962 1.205465 -0.221419 7 6 0 0.972263 2.354224 -0.233701 8 6 0 -0.400219 2.343944 -0.328781 9 6 0 -1.385281 1.311210 -0.196864 10 6 0 -2.737911 1.667848 -0.461845 11 6 0 -3.771680 0.767919 -0.373426 12 6 0 -3.501038 -0.560717 -0.017783 13 6 0 -2.182719 -0.958336 0.247357 14 6 0 -1.154925 -0.048363 0.165810 15 1 0 -0.154328 -0.386810 0.382272 16 1 0 -1.984195 -1.983048 0.527411 17 7 0 -4.563611 -1.503856 0.074715 18 8 0 -5.733278 -1.113545 -0.094576 19 8 0 -4.295851 -2.694179 0.320988 20 1 0 -4.789106 1.071215 -0.574360 21 1 0 -2.955789 2.692033 -0.741427 22 1 0 -0.850246 3.297000 -0.593702 23 1 0 1.422838 3.265909 -0.601784 24 6 0 2.614346 0.910181 -1.400208 25 6 0 3.480450 -0.170144 -1.472521 26 1 0 4.007875 -0.397811 -2.391089 27 1 0 2.470574 1.528244 -2.279704 28 1 0 1.678877 0.665016 1.826560 29 1 0 3.196069 -1.261552 1.734138 30 1 0 5.532634 -3.608313 0.255210 31 1 0 5.264834 -2.295600 1.427091 32 1 0 3.913000 -3.361634 0.951375 33 8 0 1.552315 3.193287 1.769370 34 1 0 1.298938 4.103009 1.569657 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5069019 0.1583083 0.1307879 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1412.1494043285 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.31D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.25D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999961 0.006102 -0.002367 -0.005938 Ang= 1.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 22064832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1361 512. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2093 1719. Error on total polarization charges = 0.02562 SCF Done: E(RB3LYP) = -935.938145882 A.U. after 18 cycles NFock= 18 Conv=0.52D-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 0.000065563 -0.000051473 -0.000120229 2 8 -0.000092467 0.000318346 0.000346623 3 6 -0.000065353 -0.000318064 -0.000123667 4 6 -0.000037966 0.000245397 0.000175932 5 6 -0.000779767 0.001258309 -0.001360126 6 6 0.002057581 -0.001583266 0.000358498 7 6 0.000715452 0.000986478 0.002079275 8 6 0.001409124 -0.004961871 -0.001130996 9 6 -0.001948259 0.000689974 -0.002513451 10 6 0.000749148 0.000092063 -0.000668550 11 6 0.000481058 0.000389568 0.000502488 12 6 -0.000313111 -0.000062835 -0.000235163 13 6 -0.000215325 -0.000120595 -0.000089320 14 6 0.000774654 0.000171786 0.002397673 15 1 -0.000477860 0.000713970 0.000469262 16 1 -0.000057275 -0.000266668 0.000052951 17 7 -0.000329540 0.000349837 0.000311969 18 8 0.000283328 -0.000466885 0.000134307 19 8 -0.000084502 0.000237338 -0.000516309 20 1 -0.000054812 -0.000130719 0.000080680 21 1 0.000149370 -0.000141898 -0.000120952 22 1 -0.001390247 0.002831397 0.001014399 23 1 -0.000875995 0.000457384 0.000813302 24 6 -0.000204945 -0.000557838 -0.000913376 25 6 0.000021361 0.000417228 0.000272098 26 1 -0.000006073 0.000004774 -0.000026125 27 1 0.000164107 -0.000060183 -0.000132283 28 1 0.000472238 -0.000217400 -0.000865468 29 1 0.000069919 -0.000169611 -0.000024179 30 1 0.000009710 -0.000031871 -0.000003867 31 1 -0.000009567 -0.000003696 0.000010016 32 1 0.000028177 0.000064166 0.000012682 33 8 -0.001387271 0.000349348 0.000169471 34 1 0.000879543 -0.000432489 -0.000357564 ------------------------------------------------------------------- Cartesian Forces: Max 0.004961871 RMS 0.000909285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005522326 RMS 0.000892897 Search for a saddle point. Step number 18 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03516 -0.00046 0.00189 0.00396 0.00617 Eigenvalues --- 0.00723 0.01268 0.01345 0.01504 0.01696 Eigenvalues --- 0.01720 0.01765 0.01789 0.01944 0.01965 Eigenvalues --- 0.02084 0.02242 0.02317 0.02328 0.02382 Eigenvalues --- 0.02524 0.02588 0.02753 0.02782 0.02812 Eigenvalues --- 0.03049 0.03254 0.03646 0.05929 0.08030 Eigenvalues --- 0.08520 0.08553 0.08610 0.10352 0.10885 Eigenvalues --- 0.10906 0.11145 0.11253 0.11312 0.11686 Eigenvalues --- 0.11792 0.12444 0.12538 0.12754 0.14568 Eigenvalues --- 0.16948 0.17373 0.17620 0.17763 0.18272 Eigenvalues --- 0.18497 0.19101 0.19615 0.19939 0.21855 Eigenvalues --- 0.21966 0.22710 0.24337 0.25164 0.26284 Eigenvalues --- 0.27654 0.31291 0.31978 0.32104 0.32882 Eigenvalues --- 0.33076 0.33832 0.34160 0.34690 0.35049 Eigenvalues --- 0.35162 0.35378 0.35473 0.35584 0.35857 Eigenvalues --- 0.36073 0.36477 0.36724 0.37142 0.38202 Eigenvalues --- 0.39039 0.40220 0.40745 0.42651 0.43695 Eigenvalues --- 0.44117 0.44831 0.46095 0.46286 0.48493 Eigenvalues --- 0.48518 0.51856 0.51885 0.52121 0.64404 Eigenvalues --- 2.80736 Eigenvectors required to have negative eigenvalues: R16 R32 D35 D34 D27 1 -0.83041 -0.34139 -0.15038 -0.14192 -0.11484 D24 A55 D23 D36 R14 1 -0.10964 0.10614 0.10518 0.10266 0.10092 RFO step: Lambda0=9.665237120D-07 Lambda=-1.86925547D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13392877 RMS(Int)= 0.03948742 Iteration 2 RMS(Cart)= 0.03521821 RMS(Int)= 0.01223350 Iteration 3 RMS(Cart)= 0.01244712 RMS(Int)= 0.00213382 Iteration 4 RMS(Cart)= 0.00057145 RMS(Int)= 0.00205237 Iteration 5 RMS(Cart)= 0.00000073 RMS(Int)= 0.00205237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69663 0.00005 0.00000 -0.00073 -0.00073 2.69590 R2 2.05493 0.00000 0.00000 0.00015 0.00015 2.05509 R3 2.06531 -0.00000 0.00000 0.00030 0.00030 2.06561 R4 2.06554 -0.00001 0.00000 0.00006 0.00006 2.06561 R5 2.58251 -0.00015 0.00000 0.00271 0.00271 2.58522 R6 2.63644 0.00004 0.00000 0.00005 0.00009 2.63652 R7 2.64108 -0.00001 0.00000 -0.00248 -0.00247 2.63861 R8 2.63453 -0.00014 0.00000 0.00134 0.00137 2.63590 R9 2.04307 -0.00008 0.00000 -0.00013 -0.00013 2.04294 R10 2.62589 0.00226 0.00000 0.00785 0.00785 2.63374 R11 2.04223 0.00053 0.00000 0.00259 0.00259 2.04482 R12 2.80712 -0.00042 0.00000 0.01440 0.01440 2.82152 R13 2.65052 -0.00017 0.00000 -0.00432 -0.00436 2.64616 R14 2.59990 -0.00052 0.00000 -0.00718 -0.00718 2.59272 R15 2.04377 0.00095 0.00000 0.00398 0.00543 2.04920 R16 4.24780 0.00005 0.00000 0.03818 0.03778 4.28558 R17 2.70850 -0.00090 0.00000 0.00540 0.00540 2.71390 R18 2.05366 -0.00015 0.00000 0.00018 0.00018 2.05384 R19 2.69047 0.00068 0.00000 -0.00430 -0.00430 2.68616 R20 2.69446 -0.00270 0.00000 -0.01668 -0.01668 2.67778 R21 2.59545 -0.00018 0.00000 0.00204 0.00203 2.59748 R22 2.04806 -0.00004 0.00000 -0.00017 -0.00017 2.04789 R23 2.64899 0.00071 0.00000 -0.00055 -0.00055 2.64844 R24 2.04188 0.00000 0.00000 -0.00004 -0.00004 2.04185 R25 2.64991 0.00002 0.00000 -0.00219 -0.00219 2.64772 R26 2.69054 -0.00006 0.00000 0.00757 0.00757 2.69811 R27 2.59867 -0.00007 0.00000 0.00191 0.00191 2.60059 R28 2.04219 0.00003 0.00000 0.00005 0.00005 2.04225 R29 2.03757 0.00066 0.00000 -0.00224 -0.00224 2.03534 R30 2.35202 0.00042 0.00000 -0.00262 -0.00262 2.34940 R31 2.35209 0.00041 0.00000 -0.00288 -0.00288 2.34922 R32 4.48960 -0.00013 0.00000 0.02256 0.02228 4.51188 R33 2.62016 -0.00014 0.00000 0.00233 0.00229 2.62246 R34 2.04945 -0.00005 0.00000 0.00037 0.00037 2.04982 R35 2.04735 -0.00001 0.00000 0.00002 0.00002 2.04737 R36 1.82403 0.00019 0.00000 -0.00015 -0.00015 1.82388 A1 1.84771 -0.00001 0.00000 0.00028 0.00028 1.84799 A2 1.94120 -0.00002 0.00000 0.00007 0.00007 1.94127 A3 1.94061 0.00002 0.00000 0.00102 0.00102 1.94163 A4 1.91018 0.00002 0.00000 0.00001 0.00001 1.91019 A5 1.91023 0.00002 0.00000 -0.00021 -0.00021 1.91002 A6 1.91268 -0.00003 0.00000 -0.00114 -0.00114 1.91154 A7 2.06426 -0.00023 0.00000 -0.00149 -0.00149 2.06277 A8 2.17515 -0.00019 0.00000 -0.00068 -0.00062 2.17452 A9 2.02550 0.00003 0.00000 0.00088 0.00093 2.02643 A10 2.08252 0.00016 0.00000 -0.00019 -0.00030 2.08222 A11 2.08947 0.00011 0.00000 0.00272 0.00265 2.09212 A12 2.11320 -0.00006 0.00000 -0.00106 -0.00103 2.11218 A13 2.08045 -0.00005 0.00000 -0.00160 -0.00157 2.07887 A14 2.12486 -0.00031 0.00000 -0.00301 -0.00335 2.12151 A15 2.08573 -0.00013 0.00000 0.00497 0.00480 2.09053 A16 2.07188 0.00044 0.00000 -0.00057 -0.00073 2.07115 A17 2.16549 -0.00052 0.00000 -0.00342 -0.00333 2.16217 A18 2.05481 -0.00031 0.00000 -0.00037 -0.00057 2.05424 A19 2.06283 0.00082 0.00000 0.00383 0.00393 2.06676 A20 2.24875 -0.00292 0.00000 -0.02868 -0.02876 2.21999 A21 1.97208 0.00117 0.00000 -0.00027 0.00010 1.97219 A22 1.68878 -0.00028 0.00000 -0.00200 -0.00219 1.68659 A23 1.98055 0.00178 0.00000 0.03492 0.03467 2.01522 A24 1.89842 0.00118 0.00000 0.00137 0.00121 1.89963 A25 2.32491 -0.00509 0.00000 -0.03835 -0.03951 2.28540 A26 2.00799 -0.00041 0.00000 -0.01154 -0.01267 1.99532 A27 1.94951 0.00552 0.00000 0.05315 0.05195 2.00146 A28 2.04354 0.00325 0.00000 0.01829 0.01830 2.06184 A29 2.21358 -0.00405 0.00000 -0.03016 -0.03014 2.18344 A30 2.02604 0.00080 0.00000 0.01187 0.01184 2.03788 A31 2.14002 -0.00056 0.00000 -0.00668 -0.00674 2.13328 A32 2.06659 0.00052 0.00000 0.00525 0.00524 2.07182 A33 2.07658 0.00004 0.00000 0.00147 0.00146 2.07803 A34 2.08524 -0.00032 0.00000 -0.00348 -0.00351 2.08174 A35 2.10928 0.00014 0.00000 0.00259 0.00260 2.11188 A36 2.08866 0.00018 0.00000 0.00089 0.00090 2.08956 A37 2.09236 0.00007 0.00000 0.00528 0.00526 2.09762 A38 2.09468 0.00020 0.00000 -0.00202 -0.00202 2.09266 A39 2.09614 -0.00027 0.00000 -0.00327 -0.00326 2.09288 A40 2.09880 -0.00025 0.00000 -0.00388 -0.00391 2.09489 A41 2.08354 0.00005 0.00000 -0.00067 -0.00067 2.08287 A42 2.10078 0.00020 0.00000 0.00464 0.00464 2.10542 A43 2.12387 0.00026 0.00000 -0.00304 -0.00308 2.12078 A44 2.09473 -0.00083 0.00000 -0.00155 -0.00155 2.09317 A45 2.06459 0.00057 0.00000 0.00461 0.00461 2.06920 A46 2.07691 0.00005 0.00000 -0.00137 -0.00137 2.07555 A47 2.07808 0.00002 0.00000 -0.00092 -0.00092 2.07716 A48 2.12819 -0.00007 0.00000 0.00228 0.00228 2.13048 A49 2.11740 0.00020 0.00000 0.00311 0.00281 2.12021 A50 2.08907 -0.00023 0.00000 -0.00193 -0.00188 2.08719 A51 2.07665 0.00003 0.00000 -0.00094 -0.00089 2.07576 A52 2.09648 0.00017 0.00000 -0.00026 -0.00044 2.09603 A53 2.07833 -0.00011 0.00000 0.00125 0.00134 2.07967 A54 2.10836 -0.00006 0.00000 -0.00096 -0.00087 2.10749 A55 1.67066 -0.00020 0.00000 -0.05285 -0.07151 1.59915 A56 1.31851 -0.00012 0.00000 0.10320 0.12038 1.43889 D1 -3.12949 -0.00006 0.00000 -0.01849 -0.01849 3.13520 D2 -1.05617 -0.00006 0.00000 -0.01827 -0.01827 -1.07444 D3 1.08063 -0.00009 0.00000 -0.01895 -0.01896 1.06168 D4 -0.01355 0.00004 0.00000 0.02352 0.02352 0.00996 D5 3.12099 0.00006 0.00000 0.02491 0.02491 -3.13728 D6 -3.12713 -0.00020 0.00000 -0.02808 -0.02805 3.12801 D7 0.02657 -0.00021 0.00000 -0.03414 -0.03414 -0.00757 D8 0.02173 -0.00021 0.00000 -0.02950 -0.02949 -0.00777 D9 -3.10776 -0.00023 0.00000 -0.03557 -0.03559 3.13984 D10 3.13535 0.00005 0.00000 0.01575 0.01577 -3.13206 D11 -0.01291 0.00008 0.00000 0.02144 0.02145 0.00854 D12 -0.01289 0.00007 0.00000 0.01705 0.01709 0.00420 D13 3.12203 0.00010 0.00000 0.02274 0.02277 -3.13839 D14 0.00222 0.00001 0.00000 0.00150 0.00150 0.00371 D15 -3.09813 -0.00018 0.00000 -0.03840 -0.03848 -3.13661 D16 3.13193 0.00002 0.00000 0.00746 0.00748 3.13941 D17 0.03158 -0.00017 0.00000 -0.03244 -0.03249 -0.00091 D18 3.11875 0.00044 0.00000 0.03408 0.03407 -3.13036 D19 -0.03404 0.00033 0.00000 0.03795 0.03792 0.00388 D20 -0.06377 0.00061 0.00000 0.07380 0.07374 0.00997 D21 3.06663 0.00050 0.00000 0.07767 0.07759 -3.13896 D22 -1.37340 0.00044 0.00000 -0.20704 -0.20717 -1.58057 D23 2.22529 -0.00027 0.00000 -0.23298 -0.23305 1.99224 D24 0.73434 0.00004 0.00000 -0.22482 -0.22464 0.50970 D25 1.77943 0.00056 0.00000 -0.21090 -0.21101 1.56842 D26 -0.90505 -0.00015 0.00000 -0.23684 -0.23690 -1.14195 D27 -2.39601 0.00016 0.00000 -0.22868 -0.22849 -2.62450 D28 0.04300 -0.00047 0.00000 -0.05052 -0.05054 -0.00755 D29 -3.11191 -0.00015 0.00000 -0.02873 -0.02873 -3.14064 D30 -3.10912 -0.00058 0.00000 -0.04693 -0.04696 3.12711 D31 0.01916 -0.00027 0.00000 -0.02514 -0.02514 -0.00599 D32 0.23800 -0.00060 0.00000 0.08712 0.08658 0.32458 D33 -2.85679 -0.00155 0.00000 -0.01227 -0.01172 -2.86851 D34 2.92069 -0.00002 0.00000 0.10562 0.10524 3.02594 D35 -0.17410 -0.00097 0.00000 0.00623 0.00694 -0.16716 D36 -1.78097 0.00081 0.00000 0.11059 0.10987 -1.67110 D37 1.40742 -0.00014 0.00000 0.01120 0.01157 1.41899 D38 2.68126 0.00197 0.00000 0.49666 0.49635 -3.10557 D39 -1.24536 -0.00102 0.00000 0.46254 0.46213 -0.78323 D40 -3.06452 -0.00065 0.00000 -0.02488 -0.02568 -3.09021 D41 0.06953 -0.00079 0.00000 -0.02502 -0.02580 0.04372 D42 0.03144 0.00016 0.00000 0.07081 0.07159 0.10303 D43 -3.11769 0.00002 0.00000 0.07067 0.07147 -3.04622 D44 3.13843 -0.00026 0.00000 -0.02344 -0.02345 3.11498 D45 -0.00617 -0.00010 0.00000 -0.00999 -0.01000 -0.01618 D46 0.00356 -0.00011 0.00000 -0.02312 -0.02315 -0.01959 D47 -3.14104 0.00004 0.00000 -0.00967 -0.00971 3.13244 D48 -3.12931 0.00022 0.00000 0.01576 0.01577 -3.11354 D49 0.00975 0.00020 0.00000 0.02644 0.02644 0.03619 D50 0.00481 0.00009 0.00000 0.01565 0.01568 0.02049 D51 -3.13932 0.00007 0.00000 0.02633 0.02635 -3.11297 D52 -0.00738 0.00007 0.00000 0.01517 0.01509 0.00772 D53 3.13425 0.00014 0.00000 0.01850 0.01844 -3.13050 D54 3.13724 -0.00008 0.00000 0.00163 0.00159 3.13883 D55 -0.00432 -0.00001 0.00000 0.00497 0.00494 0.00062 D56 0.00294 -0.00000 0.00000 0.00119 0.00115 0.00409 D57 -3.13942 -0.00001 0.00000 -0.00534 -0.00537 3.13840 D58 -3.13869 -0.00008 0.00000 -0.00211 -0.00216 -3.14084 D59 0.00214 -0.00008 0.00000 -0.00864 -0.00868 -0.00653 D60 0.00522 -0.00002 0.00000 -0.00831 -0.00831 -0.00310 D61 3.13435 0.00010 0.00000 -0.00057 -0.00055 3.13379 D62 -3.13561 -0.00001 0.00000 -0.00178 -0.00179 -3.13741 D63 -0.00648 0.00010 0.00000 0.00597 0.00596 -0.00052 D64 -0.06577 0.00038 0.00000 0.09582 0.09580 0.03003 D65 3.07454 0.00041 0.00000 0.09588 0.09585 -3.11280 D66 3.07506 0.00038 0.00000 0.08928 0.08931 -3.11882 D67 -0.06782 0.00040 0.00000 0.08934 0.08936 0.02153 D68 -0.00917 -0.00003 0.00000 -0.00061 -0.00055 -0.00972 D69 3.13492 -0.00001 0.00000 -0.01110 -0.01107 3.12385 D70 -3.13817 -0.00014 0.00000 -0.00839 -0.00837 3.13664 D71 0.00591 -0.00013 0.00000 -0.01888 -0.01889 -0.01297 D72 2.39868 -0.00088 0.00000 -0.50271 -0.49546 1.90322 D73 -0.02012 0.00027 0.00000 0.02368 0.02370 0.00359 D74 3.12826 0.00024 0.00000 0.01789 0.01793 -3.13700 D75 3.13470 -0.00004 0.00000 0.00205 0.00204 3.13674 D76 -0.00011 -0.00007 0.00000 -0.00374 -0.00374 -0.00385 Item Value Threshold Converged? Maximum Force 0.005522 0.000450 NO RMS Force 0.000893 0.000300 NO Maximum Displacement 0.918773 0.001800 NO RMS Displacement 0.162609 0.001200 NO Predicted change in Energy=-1.891852D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734179 0.132871 0.527658 2 8 0 -0.263347 -0.588699 1.664700 3 6 0 0.976809 -0.284008 2.155317 4 6 0 1.818103 0.696403 1.628470 5 6 0 3.059175 0.936819 2.218023 6 6 0 3.490967 0.214666 3.329102 7 6 0 4.801351 0.437884 4.009073 8 6 0 5.994519 -0.181149 3.734199 9 6 0 6.435000 -0.902425 2.573070 10 6 0 7.726225 -1.496060 2.602618 11 6 0 8.219550 -2.230599 1.550758 12 6 0 7.433085 -2.397326 0.402774 13 6 0 6.160411 -1.815817 0.330171 14 6 0 5.677379 -1.081448 1.389051 15 1 0 4.702925 -0.631123 1.301350 16 1 0 5.568517 -1.947037 -0.564468 17 7 0 7.933882 -3.154447 -0.699279 18 8 0 9.055353 -3.682833 -0.605574 19 8 0 7.235090 -3.265907 -1.721381 20 1 0 9.200196 -2.681746 1.598481 21 1 0 8.336222 -1.371497 3.489629 22 1 0 6.746262 -0.069343 4.511123 23 1 0 4.695232 0.818208 5.019020 24 6 0 2.636009 -0.771123 3.837110 25 6 0 1.396327 -1.020049 3.265216 26 1 0 0.742395 -1.782856 3.670559 27 1 0 2.941058 -1.350950 4.701609 28 1 0 3.708531 1.700735 1.811020 29 1 0 1.521959 1.281431 0.768956 30 1 0 -1.720450 -0.269024 0.307623 31 1 0 -0.816393 1.201324 0.743199 32 1 0 -0.079804 -0.016449 -0.335072 33 8 0 4.986182 2.641224 3.504912 34 1 0 5.847785 2.695840 3.936403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426608 0.000000 3 C 2.398029 1.368038 0.000000 4 C 2.836106 2.446473 1.395188 0.000000 5 C 4.230035 3.697637 2.414663 1.394859 0.000000 6 C 5.070171 4.184555 2.819120 2.433658 1.393717 7 C 6.546401 5.674603 4.310993 3.825424 2.547935 8 C 7.460287 6.603772 5.261260 4.758849 3.487820 9 C 7.526797 6.766935 5.508975 4.976370 3.860709 10 C 8.862128 8.095446 6.871955 6.376658 5.277137 11 C 9.316758 8.641085 7.524095 7.039310 6.091572 12 C 8.551122 8.006163 7.015770 6.526983 5.791610 13 C 7.167409 6.674687 5.705027 5.181936 4.556167 14 C 6.582146 5.967495 4.828916 4.255829 3.408165 15 H 5.544762 4.979727 3.838449 3.192417 2.449622 16 H 6.726272 6.389438 5.589874 5.085505 4.728180 17 N 9.351316 8.908761 8.049162 7.592773 7.000849 18 O 10.567817 10.077995 9.188983 8.749083 8.078864 19 O 8.950928 8.652141 7.942707 7.501010 7.114779 20 H 10.380777 9.692464 8.583898 8.118379 7.154718 21 H 9.659636 8.825855 7.558041 7.087030 5.898520 22 H 8.477374 7.583301 6.235582 5.760451 4.457048 23 H 7.079584 6.149662 4.821031 4.448430 3.245972 24 C 4.809142 3.627521 2.412188 2.775012 2.391146 25 C 3.655476 2.345684 1.396291 2.408950 2.773266 26 H 3.965867 2.541849 2.144167 3.387329 3.856677 27 H 5.755950 4.480184 3.388250 3.859646 3.378763 28 H 4.882918 4.586800 3.394120 2.148424 1.082074 29 H 2.543142 2.736249 2.160968 1.081075 2.140463 30 H 1.087505 2.016681 3.269465 3.898467 5.286634 31 H 1.093073 2.087871 2.723208 2.824751 4.155128 32 H 1.093071 2.088120 2.718465 2.822358 4.156946 33 O 6.919422 6.432444 5.143293 4.164143 2.876532 34 H 7.842869 7.300326 5.981485 5.055951 3.717974 6 7 8 9 10 6 C 0.000000 7 C 1.493082 0.000000 8 C 2.566816 1.372008 0.000000 9 C 3.238334 2.554866 1.436135 0.000000 10 C 4.625124 3.777981 2.451178 1.421456 0.000000 11 C 5.612604 4.984796 3.730740 2.448220 1.374527 12 C 5.561132 5.288651 4.251977 2.817993 2.395313 13 C 4.499153 4.523332 3.779824 2.437269 2.778135 14 C 3.197516 3.152825 2.531963 1.417018 2.417110 15 H 2.509179 2.912769 2.790957 2.165862 3.403198 16 H 4.914170 5.214755 4.666731 3.418501 3.858694 17 N 6.878828 6.699714 5.679556 4.245764 3.700796 18 O 7.850769 7.508116 6.361142 4.969980 4.103786 19 O 7.186113 7.244257 6.388905 4.966739 4.697929 20 H 6.631708 5.907020 4.592455 3.429594 2.141666 21 H 5.100802 4.004871 2.638241 2.162118 1.083698 22 H 3.474878 2.071717 1.086843 2.132360 2.576478 23 H 2.161097 1.084389 2.082696 3.459775 4.514615 24 C 1.400288 2.485956 3.411488 4.005917 5.287703 25 C 2.432307 3.777972 4.697559 5.087349 6.382259 26 H 3.414869 4.639116 5.491295 5.863906 7.070830 27 H 2.153446 2.672120 3.409977 4.115761 5.227299 28 H 2.135489 2.760523 3.530701 3.845881 5.194997 29 H 3.401371 4.686613 5.561978 5.671157 7.040574 30 H 6.043357 7.532220 8.442150 8.487921 9.798586 31 H 5.119935 6.542768 7.566097 7.768969 9.149297 32 H 5.121522 6.550090 7.313240 7.189222 8.470736 33 O 2.855655 2.267829 3.005845 3.940159 5.043718 34 H 3.475577 2.489713 2.887816 3.892430 4.783257 11 12 13 14 15 11 C 0.000000 12 C 1.401496 0.000000 13 C 2.429389 1.401115 0.000000 14 C 2.794517 2.405573 1.376171 0.000000 15 H 3.871327 3.373527 2.114463 1.077053 0.000000 16 H 3.403316 2.148239 1.080711 2.139470 2.441753 17 N 2.449034 1.427778 2.448856 3.708133 4.561662 18 O 2.730810 2.302401 3.569602 4.707063 5.647382 19 O 3.570423 2.303404 2.732501 4.107689 4.742452 20 H 1.080499 2.152507 3.405691 3.874926 4.951644 21 H 2.123885 3.375893 3.861833 3.400883 4.305527 22 H 3.950362 4.771767 4.568780 3.451695 3.846227 23 H 5.809034 6.256614 5.574060 4.213072 3.990198 24 C 6.207527 6.119733 5.080494 3.916532 3.274419 25 C 7.138708 6.821504 5.651923 4.674523 3.865440 26 H 7.784720 7.471367 6.365074 5.481908 4.756620 27 H 6.210002 6.305013 5.448836 4.305011 3.896677 28 H 5.989358 5.713980 4.535501 3.434380 2.585758 29 H 7.602847 6.971998 5.594704 4.820293 3.749647 30 H 10.207681 9.398187 8.031254 7.520465 6.509866 31 H 9.699407 9.006667 7.612459 6.913555 5.842283 32 H 8.794207 7.915586 6.528442 6.103440 5.092170 33 O 6.165066 6.402936 5.596697 4.337385 3.955272 34 H 5.965431 6.398441 5.784263 4.559161 4.395781 16 17 18 19 20 16 H 0.000000 17 N 2.659128 0.000000 18 O 3.895215 1.243250 0.000000 19 O 2.419779 1.243151 2.175365 0.000000 20 H 4.290365 2.665838 2.425079 3.901841 0.000000 21 H 4.942382 4.570311 4.757112 5.652955 2.457569 22 H 5.538451 6.170623 6.676062 7.021472 4.618433 23 H 6.291625 7.679178 8.420575 8.280330 6.651651 24 C 5.418143 7.370652 8.332075 7.633630 7.193781 25 C 5.738725 7.938041 8.985217 8.000074 8.151049 26 H 6.422917 8.526091 9.539418 8.568987 8.754193 27 H 5.915271 7.573011 8.425466 7.959936 7.111767 28 H 4.733787 6.908544 7.963118 7.041449 7.029203 29 H 5.345621 7.933819 9.126077 7.714916 8.680449 30 H 7.530293 10.126482 11.340457 9.659185 11.258243 31 H 7.238042 9.880324 11.096196 9.531877 10.776910 32 H 5.973553 8.613875 9.847165 8.123331 9.846869 33 O 6.160448 7.742994 8.570178 8.201581 7.051695 34 H 6.472414 7.750304 8.462005 8.335320 6.754478 21 22 23 24 25 21 H 0.000000 22 H 2.295001 0.000000 23 H 4.515601 2.291818 0.000000 24 C 5.742266 4.223857 2.857146 0.000000 25 C 6.952411 5.574757 4.163866 1.387745 0.000000 26 H 7.607112 6.299927 4.920244 2.153396 1.083423 27 H 5.529658 4.019748 2.807690 1.084718 2.135161 28 H 5.802746 4.433006 3.470403 3.371266 3.855339 29 H 7.802196 6.566714 5.324216 3.855860 3.397632 30 H 10.605530 9.454866 8.033698 5.629220 4.361846 31 H 9.896092 8.544331 6.986231 5.038046 4.023829 32 H 9.343125 8.371593 7.222459 5.035104 4.018488 33 O 5.227326 3.384895 2.387585 4.156656 5.133170 34 H 4.789067 2.963748 2.454779 4.727071 5.837277 26 27 28 29 30 26 H 0.000000 27 H 2.466521 0.000000 28 H 4.938751 4.272857 0.000000 29 H 4.291488 4.940549 2.458213 0.000000 30 H 4.434707 6.496717 5.967746 3.623528 0.000000 31 H 4.461455 6.025076 4.675959 2.339865 1.780160 32 H 4.454355 6.022844 4.680375 2.338592 1.780047 33 O 6.132671 4.642421 2.320815 4.619019 7.979418 34 H 6.796646 5.040944 3.175515 5.544912 8.901497 31 32 33 34 31 H 0.000000 32 H 1.785554 0.000000 33 O 6.585609 6.890059 0.000000 34 H 7.539323 7.793479 0.965156 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 4.841882 -2.771497 0.616019 2 8 0 4.452649 -2.035250 -0.542276 3 6 0 3.591919 -0.984237 -0.380894 4 6 0 3.070715 -0.568270 0.844612 5 6 0 2.211197 0.529029 0.897475 6 6 0 1.849657 1.228341 -0.252611 7 6 0 0.945823 2.416774 -0.254577 8 6 0 -0.419046 2.420589 -0.394312 9 6 0 -1.385378 1.371807 -0.224776 10 6 0 -2.747979 1.664182 -0.504728 11 6 0 -3.737549 0.715913 -0.400501 12 6 0 -3.401833 -0.583409 0.003540 13 6 0 -2.071582 -0.906814 0.301810 14 6 0 -1.089387 0.051175 0.195059 15 1 0 -0.077396 -0.218807 0.446110 16 1 0 -1.829127 -1.911047 0.619091 17 7 0 -4.419674 -1.577879 0.120068 18 8 0 -5.590024 -1.277523 -0.172746 19 8 0 -4.108245 -2.716621 0.509558 20 1 0 -4.765868 0.957317 -0.628015 21 1 0 -3.011031 2.667100 -0.819942 22 1 0 -0.841918 3.392994 -0.632711 23 1 0 1.447686 3.330233 -0.553953 24 6 0 2.376058 0.789478 -1.473720 25 6 0 3.235807 -0.297635 -1.543387 26 1 0 3.639562 -0.624531 -2.494137 27 1 0 2.115567 1.311931 -2.387941 28 1 0 1.811490 0.853219 1.849326 29 1 0 3.326535 -1.080623 1.761549 30 1 0 5.511588 -3.551613 0.261646 31 1 0 5.370394 -2.135013 1.330421 32 1 0 3.977119 -3.228505 1.104009 33 8 0 1.471003 3.148810 1.826615 34 1 0 0.838225 3.874612 1.760815 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4964541 0.1650100 0.1357957 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1420.6293701746 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.05D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 6.60D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999930 0.008905 -0.004258 -0.006455 Ang= 1.35 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 21338667. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1051. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 2368 1664. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2581 1148. Error on total polarization charges = 0.02568 SCF Done: E(RB3LYP) = -935.938944087 A.U. after 16 cycles NFock= 16 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 -0.000068565 0.000073374 -0.000119289 2 8 0.000486765 -0.000202005 0.000033182 3 6 -0.000552856 0.000326235 -0.000311637 4 6 0.000214042 -0.000230607 0.000376318 5 6 -0.000848230 -0.000409965 -0.000350398 6 6 0.001383114 0.001082336 -0.002910189 7 6 -0.003349895 -0.000518414 -0.000262138 8 6 0.000845225 0.001779967 0.000885256 9 6 -0.000356448 0.000793760 0.004054466 10 6 0.000303697 -0.000660263 -0.000039904 11 6 -0.000254084 0.000068207 0.000339895 12 6 0.000237394 -0.000376694 -0.000732584 13 6 0.000390365 0.000137142 -0.000315282 14 6 0.000676072 -0.001621344 -0.002905953 15 1 -0.000592877 -0.000425024 0.000115670 16 1 -0.000000173 0.000230786 0.000008620 17 7 -0.000377358 0.000243550 0.000822888 18 8 0.000424069 -0.000119686 -0.000192229 19 8 -0.000136023 -0.000172407 -0.000315994 20 1 0.000043403 0.000274720 -0.000056542 21 1 -0.000065411 0.000079195 0.000040571 22 1 0.001197686 -0.000954942 -0.001255352 23 1 0.001195092 -0.000404395 -0.001066543 24 6 -0.001252977 0.000312019 0.001369777 25 6 0.000640506 -0.000261415 0.000156387 26 1 -0.000053586 0.000040547 0.000008758 27 1 -0.000036565 -0.000036550 -0.000159821 28 1 -0.000845625 0.000096244 0.001958606 29 1 -0.000036864 0.000019916 -0.000040782 30 1 0.000001798 0.000010938 0.000018051 31 1 0.000019899 -0.000019981 0.000010939 32 1 -0.000011628 -0.000042284 0.000020088 33 8 0.000942302 0.000797752 0.000861651 34 1 -0.000162265 0.000089290 -0.000046484 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054466 RMS 0.000884731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005168965 RMS 0.000919426 Search for a saddle point. Step number 19 out of a maximum of 178 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 --- -0.03518 -0.00058 0.00261 0.00396 0.00632 Eigenvalues --- 0.00736 0.01271 0.01351 0.01507 0.01700 Eigenvalues --- 0.01720 0.01771 0.01794 0.01947 0.01969 Eigenvalues --- 0.02087 0.02242 0.02319 0.02328 0.02382 Eigenvalues --- 0.02524 0.02588 0.02756 0.02791 0.02818 Eigenvalues --- 0.03049 0.03255 0.03644 0.05960 0.08063 Eigenvalues --- 0.08520 0.08553 0.08613 0.10369 0.10885 Eigenvalues --- 0.10906 0.11148 0.11253 0.11315 0.11690 Eigenvalues --- 0.11794 0.12445 0.12540 0.12754 0.14579 Eigenvalues --- 0.16977 0.17375 0.17623 0.17773 0.18272 Eigenvalues --- 0.18497 0.19102 0.19616 0.19939 0.21855 Eigenvalues --- 0.21967 0.22714 0.24340 0.25174 0.26286 Eigenvalues --- 0.27660 0.31295 0.31979 0.32105 0.32882 Eigenvalues --- 0.33078 0.33832 0.34160 0.34734 0.35161 Eigenvalues --- 0.35295 0.35383 0.35504 0.35589 0.35857 Eigenvalues --- 0.36077 0.36477 0.36727 0.37142 0.38203 Eigenvalues --- 0.39039 0.40223 0.40748 0.42651 0.43693 Eigenvalues --- 0.44118 0.44832 0.46095 0.46287 0.48493 Eigenvalues --- 0.48519 0.51857 0.51885 0.52121 0.64404 Eigenvalues --- 2.80908 Eigenvectors required to have negative eigenvalues: R16 R32 D35 D34 D27 1 0.83058 0.34277 0.15272 0.14462 0.11136 D23 D24 D36 D26 R14 1 -0.10650 0.10632 -0.10270 -0.10146 -0.10102 RFO step: Lambda0=5.766547514D-06 Lambda=-1.26329681D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18567659 RMS(Int)= 0.03496485 Iteration 2 RMS(Cart)= 0.13581719 RMS(Int)= 0.00638703 Iteration 3 RMS(Cart)= 0.00982757 RMS(Int)= 0.00020494 Iteration 4 RMS(Cart)= 0.00005829 RMS(Int)= 0.00020337 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69590 0.00009 0.00000 -0.00014 -0.00014 2.69576 R2 2.05509 -0.00001 0.00000 0.00001 0.00001 2.05510 R3 2.06561 -0.00002 0.00000 0.00000 0.00000 2.06561 R4 2.06561 -0.00002 0.00000 0.00005 0.00005 2.06566 R5 2.58522 -0.00034 0.00000 0.00020 0.00020 2.58542 R6 2.63652 -0.00019 0.00000 -0.00230 -0.00231 2.63421 R7 2.63861 0.00012 0.00000 0.00322 0.00321 2.64182 R8 2.63590 -0.00018 0.00000 0.00265 0.00264 2.63854 R9 2.04294 0.00005 0.00000 0.00037 0.00037 2.04331 R10 2.63374 -0.00107 0.00000 -0.01126 -0.01126 2.62248 R11 2.04482 -0.00117 0.00000 -0.00174 -0.00174 2.04308 R12 2.82152 0.00068 0.00000 0.01201 0.01201 2.83352 R13 2.64616 0.00091 0.00000 0.00199 0.00200 2.64816 R14 2.59272 0.00227 0.00000 -0.00662 -0.00662 2.58610 R15 2.04920 -0.00117 0.00000 -0.00248 -0.00231 2.04689 R16 4.28558 0.00094 0.00000 0.06182 0.06223 4.34781 R17 2.71390 0.00022 0.00000 0.00328 0.00328 2.71719 R18 2.05384 -0.00017 0.00000 -0.00108 -0.00108 2.05276 R19 2.68616 0.00052 0.00000 -0.00113 -0.00112 2.68505 R20 2.67778 0.00285 0.00000 0.01346 0.01348 2.69126 R21 2.59748 -0.00007 0.00000 0.00125 0.00125 2.59873 R22 2.04789 0.00000 0.00000 0.00019 0.00019 2.04808 R23 2.64844 0.00002 0.00000 -0.00179 -0.00181 2.64664 R24 2.04185 -0.00008 0.00000 -0.00020 -0.00020 2.04164 R25 2.64772 -0.00010 0.00000 -0.00008 -0.00009 2.64763 R26 2.69811 -0.00024 0.00000 0.00156 0.00156 2.69967 R27 2.60059 0.00038 0.00000 -0.00006 -0.00005 2.60053 R28 2.04225 -0.00003 0.00000 -0.00014 -0.00014 2.04211 R29 2.03534 0.00035 0.00000 0.00533 0.00533 2.04066 R30 2.34940 0.00042 0.00000 -0.00054 -0.00054 2.34886 R31 2.34922 0.00035 0.00000 -0.00066 -0.00066 2.34855 R32 4.51188 -0.00022 0.00000 -0.03082 -0.03131 4.48057 R33 2.62246 -0.00042 0.00000 -0.00045 -0.00044 2.62202 R34 2.04982 -0.00012 0.00000 -0.00066 -0.00066 2.04916 R35 2.04737 0.00001 0.00000 0.00012 0.00012 2.04749 R36 1.82388 -0.00016 0.00000 -0.00169 -0.00169 1.82219 A1 1.84799 -0.00000 0.00000 0.00017 0.00017 1.84816 A2 1.94127 -0.00002 0.00000 0.00010 0.00010 1.94137 A3 1.94163 -0.00004 0.00000 -0.00045 -0.00045 1.94119 A4 1.91019 0.00001 0.00000 -0.00003 -0.00003 1.91016 A5 1.91002 0.00001 0.00000 0.00026 0.00026 1.91028 A6 1.91154 0.00003 0.00000 -0.00003 -0.00003 1.91151 A7 2.06277 0.00006 0.00000 -0.00049 -0.00049 2.06229 A8 2.17452 0.00020 0.00000 0.00093 0.00094 2.17546 A9 2.02643 0.00001 0.00000 -0.00255 -0.00255 2.02388 A10 2.08222 -0.00021 0.00000 0.00163 0.00162 2.08384 A11 2.09212 0.00007 0.00000 -0.00227 -0.00229 2.08983 A12 2.11218 -0.00006 0.00000 0.00073 0.00074 2.11291 A13 2.07887 -0.00001 0.00000 0.00154 0.00155 2.08043 A14 2.12151 0.00046 0.00000 -0.00156 -0.00157 2.11994 A15 2.09053 0.00057 0.00000 0.03265 0.03265 2.12318 A16 2.07115 -0.00103 0.00000 -0.03109 -0.03108 2.04007 A17 2.16217 0.00192 0.00000 -0.00885 -0.00888 2.15329 A18 2.05424 -0.00044 0.00000 0.00895 0.00894 2.06318 A19 2.06676 -0.00148 0.00000 -0.00002 -0.00005 2.06671 A20 2.21999 0.00242 0.00000 -0.03576 -0.03569 2.18431 A21 1.97219 -0.00031 0.00000 0.02608 0.02654 1.99873 A22 1.68659 0.00069 0.00000 0.06750 0.06751 1.75410 A23 2.01522 -0.00212 0.00000 0.00697 0.00644 2.02166 A24 1.89963 -0.00094 0.00000 -0.01591 -0.01534 1.88430 A25 2.28540 0.00517 0.00000 -0.01542 -0.01560 2.26980 A26 1.99532 -0.00058 0.00000 0.03406 0.03389 2.02921 A27 2.00146 -0.00457 0.00000 -0.01717 -0.01735 1.98411 A28 2.06184 -0.00287 0.00000 -0.00345 -0.00355 2.05830 A29 2.18344 0.00454 0.00000 0.00931 0.00920 2.19264 A30 2.03788 -0.00168 0.00000 -0.00571 -0.00574 2.03214 A31 2.13328 0.00084 0.00000 0.00296 0.00298 2.13626 A32 2.07182 -0.00053 0.00000 -0.00156 -0.00157 2.07025 A33 2.07803 -0.00031 0.00000 -0.00139 -0.00140 2.07663 A34 2.08174 0.00053 0.00000 0.00177 0.00176 2.08349 A35 2.11188 -0.00032 0.00000 -0.00203 -0.00202 2.10986 A36 2.08956 -0.00021 0.00000 0.00026 0.00027 2.08983 A37 2.09762 -0.00035 0.00000 -0.00079 -0.00082 2.09680 A38 2.09266 0.00012 0.00000 0.00020 0.00021 2.09287 A39 2.09288 0.00023 0.00000 0.00058 0.00059 2.09347 A40 2.09489 0.00022 0.00000 0.00097 0.00097 2.09585 A41 2.08287 0.00002 0.00000 0.00128 0.00127 2.08414 A42 2.10542 -0.00024 0.00000 -0.00228 -0.00228 2.10314 A43 2.12078 0.00044 0.00000 0.00067 0.00066 2.12144 A44 2.09317 -0.00011 0.00000 -0.00227 -0.00234 2.09084 A45 2.06920 -0.00034 0.00000 0.00146 0.00139 2.07059 A46 2.07555 0.00018 0.00000 0.00022 0.00022 2.07577 A47 2.07716 0.00007 0.00000 -0.00055 -0.00055 2.07661 A48 2.13048 -0.00025 0.00000 0.00033 0.00033 2.13081 A49 2.12021 0.00013 0.00000 -0.00789 -0.00789 2.11232 A50 2.08719 -0.00001 0.00000 0.00514 0.00512 2.09230 A51 2.07576 -0.00012 0.00000 0.00283 0.00280 2.07856 A52 2.09603 -0.00001 0.00000 0.00116 0.00117 2.09720 A53 2.07967 -0.00003 0.00000 -0.00151 -0.00151 2.07816 A54 2.10749 0.00004 0.00000 0.00035 0.00034 2.10783 A55 1.59915 0.00003 0.00000 -0.06418 -0.06517 1.53398 A56 1.43889 -0.00017 0.00000 0.00993 0.01130 1.45020 D1 3.13520 0.00004 0.00000 -0.00240 -0.00240 3.13280 D2 -1.07444 0.00004 0.00000 -0.00228 -0.00228 -1.07673 D3 1.06168 0.00005 0.00000 -0.00257 -0.00257 1.05910 D4 0.00996 0.00007 0.00000 0.00856 0.00856 0.01852 D5 -3.13728 -0.00002 0.00000 0.01075 0.01076 -3.12652 D6 3.12801 0.00018 0.00000 0.00278 0.00278 3.13079 D7 -0.00757 0.00025 0.00000 0.00231 0.00231 -0.00527 D8 -0.00777 0.00027 0.00000 0.00054 0.00053 -0.00724 D9 3.13984 0.00034 0.00000 0.00006 0.00005 3.13988 D10 -3.13206 -0.00007 0.00000 -0.00803 -0.00803 -3.14009 D11 0.00854 -0.00010 0.00000 -0.00528 -0.00527 0.00327 D12 0.00420 -0.00016 0.00000 -0.00596 -0.00596 -0.00176 D13 -3.13839 -0.00019 0.00000 -0.00321 -0.00320 -3.14158 D14 0.00371 0.00009 0.00000 0.00794 0.00792 0.01163 D15 -3.13661 0.00064 0.00000 0.00880 0.00880 -3.12781 D16 3.13941 0.00003 0.00000 0.00840 0.00838 -3.13539 D17 -0.00091 0.00057 0.00000 0.00926 0.00927 0.00836 D18 -3.13036 -0.00001 0.00000 -0.02304 -0.02304 3.12978 D19 0.00388 -0.00056 0.00000 -0.01056 -0.01056 -0.00668 D20 0.00997 -0.00055 0.00000 -0.02384 -0.02384 -0.01386 D21 -3.13896 -0.00110 0.00000 -0.01137 -0.01136 3.13286 D22 -1.58057 -0.00132 0.00000 -0.37433 -0.37420 -1.95477 D23 1.99224 -0.00069 0.00000 -0.37097 -0.37057 1.62167 D24 0.50970 -0.00058 0.00000 -0.35305 -0.35367 0.15603 D25 1.56842 -0.00077 0.00000 -0.38693 -0.38674 1.18168 D26 -1.14195 -0.00014 0.00000 -0.38356 -0.38311 -1.52506 D27 -2.62450 -0.00004 0.00000 -0.36565 -0.36621 -2.99070 D28 -0.00755 0.00068 0.00000 0.00504 0.00502 -0.00253 D29 -3.14064 0.00026 0.00000 -0.00559 -0.00561 3.13693 D30 3.12711 0.00018 0.00000 0.01677 0.01682 -3.13925 D31 -0.00599 -0.00024 0.00000 0.00615 0.00619 0.00021 D32 0.32458 -0.00021 0.00000 0.03879 0.03851 0.36309 D33 -2.86851 0.00024 0.00000 0.07631 0.07639 -2.79212 D34 3.02594 -0.00044 0.00000 0.03899 0.03886 3.06480 D35 -0.16716 0.00001 0.00000 0.07652 0.07674 -0.09042 D36 -1.67110 -0.00202 0.00000 -0.01746 -0.01757 -1.68867 D37 1.41899 -0.00158 0.00000 0.02007 0.02031 1.43930 D38 -3.10557 -0.00108 0.00000 0.17675 0.17595 -2.92962 D39 -0.78323 0.00168 0.00000 0.16654 0.16625 -0.61698 D40 -3.09021 -0.00007 0.00000 0.14058 0.14028 -2.94993 D41 0.04372 -0.00006 0.00000 0.16489 0.16466 0.20839 D42 0.10303 -0.00061 0.00000 0.10174 0.10197 0.20501 D43 -3.04622 -0.00060 0.00000 0.12606 0.12636 -2.91987 D44 3.11498 0.00022 0.00000 0.01458 0.01446 3.12944 D45 -0.01618 0.00004 0.00000 0.01332 0.01322 -0.00295 D46 -0.01959 0.00018 0.00000 -0.00777 -0.00774 -0.02733 D47 3.13244 0.00001 0.00000 -0.00903 -0.00898 3.12346 D48 -3.11354 -0.00022 0.00000 -0.02061 -0.02067 -3.13421 D49 0.03619 -0.00034 0.00000 -0.00113 -0.00119 0.03499 D50 0.02049 -0.00022 0.00000 0.00341 0.00340 0.02388 D51 -3.11297 -0.00033 0.00000 0.02289 0.02287 -3.09010 D52 0.00772 -0.00007 0.00000 0.00218 0.00217 0.00989 D53 -3.13050 -0.00017 0.00000 -0.00065 -0.00064 -3.13113 D54 3.13883 0.00010 0.00000 0.00345 0.00342 -3.14094 D55 0.00062 -0.00000 0.00000 0.00062 0.00060 0.00123 D56 0.00409 0.00002 0.00000 0.00806 0.00807 0.01216 D57 3.13840 0.00007 0.00000 0.00595 0.00596 -3.13883 D58 -3.14084 0.00012 0.00000 0.01085 0.01085 -3.13000 D59 -0.00653 0.00017 0.00000 0.00874 0.00874 0.00220 D60 -0.00310 -0.00005 0.00000 -0.01230 -0.01229 -0.01538 D61 3.13379 0.00001 0.00000 -0.01836 -0.01837 3.11542 D62 -3.13741 -0.00010 0.00000 -0.01019 -0.01018 3.13561 D63 -0.00052 -0.00004 0.00000 -0.01625 -0.01626 -0.01678 D64 0.03003 -0.00017 0.00000 -0.01572 -0.01572 0.01431 D65 -3.11280 -0.00011 0.00000 -0.01558 -0.01557 -3.12837 D66 -3.11882 -0.00013 0.00000 -0.01783 -0.01784 -3.13666 D67 0.02153 -0.00006 0.00000 -0.01768 -0.01769 0.00385 D68 -0.00972 0.00014 0.00000 0.00638 0.00637 -0.00335 D69 3.12385 0.00026 0.00000 -0.01286 -0.01290 3.11095 D70 3.13664 0.00008 0.00000 0.01251 0.01251 -3.13403 D71 -0.01297 0.00020 0.00000 -0.00673 -0.00676 -0.01973 D72 1.90322 0.00067 0.00000 -0.17323 -0.17377 1.72945 D73 0.00359 -0.00033 0.00000 0.00312 0.00315 0.00673 D74 -3.13700 -0.00030 0.00000 0.00033 0.00034 -3.13666 D75 3.13674 0.00009 0.00000 0.01369 0.01371 -3.13274 D76 -0.00385 0.00012 0.00000 0.01090 0.01090 0.00705 Item Value Threshold Converged? Maximum Force 0.005169 0.000450 NO RMS Force 0.000919 0.000300 NO Maximum Displacement 0.908111 0.001800 NO RMS Displacement 0.285519 0.001200 NO Predicted change in Energy=-1.279142D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772085 0.066261 0.595082 2 8 0 -0.120501 -0.787856 1.533654 3 6 0 1.068487 -0.372206 2.067843 4 6 0 1.686088 0.843184 1.777093 5 6 0 2.895983 1.169995 2.392628 6 6 0 3.512507 0.303305 3.284042 7 6 0 4.817931 0.603997 3.957661 8 6 0 5.995068 -0.053638 3.723841 9 6 0 6.405353 -0.842892 2.594141 10 6 0 7.595810 -1.609141 2.714706 11 6 0 8.064887 -2.406774 1.697411 12 6 0 7.358789 -2.465700 0.489327 13 6 0 6.193980 -1.706287 0.317574 14 6 0 5.729903 -0.913682 1.342357 15 1 0 4.846163 -0.316109 1.174927 16 1 0 5.671853 -1.741871 -0.627885 17 7 0 7.833892 -3.293170 -0.573910 18 8 0 8.866243 -3.963027 -0.399251 19 8 0 7.201623 -3.321478 -1.643485 20 1 0 8.968221 -2.986812 1.819020 21 1 0 8.147561 -1.567839 3.646630 22 1 0 6.754652 0.031225 4.495736 23 1 0 4.724712 1.073910 4.929125 24 6 0 2.883913 -0.917698 3.562965 25 6 0 1.676087 -1.252651 2.967854 26 1 0 1.191449 -2.195897 3.190007 27 1 0 3.344008 -1.617140 4.252128 28 1 0 3.395238 2.109303 2.199411 29 1 0 1.240801 1.543491 1.083958 30 1 0 -1.678833 -0.455181 0.297449 31 1 0 -1.035999 1.024944 1.049053 32 1 0 -0.145964 0.238528 -0.284213 33 8 0 5.103491 2.805950 3.354867 34 1 0 6.011015 2.738447 3.673676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426532 0.000000 3 C 2.397704 1.368143 0.000000 4 C 2.836085 2.446083 1.393966 0.000000 5 C 4.231327 3.697323 2.413216 1.396257 0.000000 6 C 5.064032 4.177708 2.812239 2.428615 1.387758 7 C 6.545561 5.674608 4.310768 3.823679 2.542354 8 C 7.456398 6.537292 5.207208 4.812632 3.587998 9 C 7.505892 6.611690 5.383370 5.077586 4.050679 10 C 8.793261 7.849258 6.674907 6.466670 5.469524 11 C 9.242462 8.345555 7.295635 7.159445 6.324094 12 C 8.516638 7.735991 6.814861 6.692278 6.062794 13 C 7.193400 6.495770 5.577982 5.380621 4.843101 14 C 6.617745 5.854883 4.748507 4.430351 3.670950 15 H 5.661019 5.001898 3.882174 3.419449 2.737608 16 H 6.803626 6.255698 5.507623 5.324730 5.030698 17 N 9.312098 8.601790 7.828256 7.773810 7.287189 18 O 10.493867 9.725194 8.932275 8.910149 8.353832 19 O 8.948071 8.374184 7.751613 7.711413 7.416338 20 H 10.280703 9.355304 8.324895 8.228006 7.381067 21 H 9.567774 8.569358 7.350877 7.145546 6.053703 22 H 8.477505 7.530774 6.195958 5.808669 4.539734 23 H 7.072062 6.202539 4.862733 4.384264 3.128465 24 C 4.810699 3.627874 2.414275 2.779358 2.393386 25 C 3.655560 2.345356 1.397992 2.410505 2.772768 26 H 3.963138 2.539153 2.144812 3.387773 3.856226 27 H 5.757608 4.481143 3.391012 3.863637 3.380323 28 H 4.910649 4.604040 3.404257 2.168548 1.081151 29 H 2.544193 2.736887 2.160467 1.081271 2.142836 30 H 1.087511 2.016748 3.269396 3.898435 5.287714 31 H 1.093074 2.087874 2.723751 2.823621 4.157730 32 H 1.093098 2.087763 2.716626 2.823297 4.157710 33 O 7.045899 6.597147 5.295126 4.245051 2.911244 34 H 7.913834 7.389858 6.056686 5.088619 3.715447 6 7 8 9 10 6 C 0.000000 7 C 1.499437 0.000000 8 C 2.546358 1.368505 0.000000 9 C 3.187207 2.544127 1.437873 0.000000 10 C 4.544772 3.762915 2.449555 1.420866 0.000000 11 C 5.530469 4.971538 3.732000 2.450286 1.375187 12 C 5.501972 5.282834 4.259092 2.823613 2.396285 13 C 4.475342 4.525611 3.791236 2.443949 2.778634 14 C 3.188736 3.158299 2.545870 1.424151 2.418391 15 H 2.571123 2.931040 2.808173 2.173187 3.406378 16 H 4.914132 5.221065 4.678902 3.424565 3.859034 17 N 6.818562 6.694704 5.687399 4.252191 3.702382 18 O 7.773720 7.498614 6.366071 4.975100 4.105059 19 O 7.143469 7.243216 6.398652 4.973420 4.699075 20 H 6.537276 5.890043 4.590370 3.430087 2.140968 21 H 5.011623 3.987486 2.632868 2.160687 1.083797 22 H 3.471849 2.090091 1.086274 2.121828 2.563282 23 H 2.183935 1.083167 2.082756 3.456997 4.510611 24 C 1.401348 2.492342 3.232919 3.653048 4.837314 25 C 2.427635 3.781275 4.545629 4.761672 5.935847 26 H 3.412061 4.645435 5.286682 5.419454 6.448723 27 H 2.157241 2.681904 3.122778 3.566541 4.521233 28 H 2.109930 2.716881 3.709624 4.234626 5.633574 29 H 3.396922 4.683660 5.667703 5.886262 7.279050 30 H 6.036974 7.531730 8.413689 8.413037 9.653692 31 H 5.119067 6.550244 7.599587 7.826227 9.177196 32 H 5.110876 6.539672 7.339083 7.236999 8.505437 33 O 2.966392 2.300761 3.017995 3.948113 5.110234 34 H 3.510595 2.461701 2.792581 3.761234 4.725751 11 12 13 14 15 11 C 0.000000 12 C 1.400541 0.000000 13 C 2.427947 1.401067 0.000000 14 C 2.794197 2.406178 1.376144 0.000000 15 H 3.873507 3.376993 2.117607 1.079872 0.000000 16 H 3.402310 2.148917 1.080637 2.138019 2.442273 17 N 2.449073 1.428602 2.449950 3.709557 4.565945 18 O 2.731316 2.303037 3.570393 4.708326 5.651469 19 O 3.569803 2.303464 2.733119 4.108369 4.745934 20 H 1.080391 2.151723 3.404482 3.874504 4.953673 21 H 2.123700 3.375926 3.862416 3.403331 4.309915 22 H 3.935883 4.759299 4.559642 3.447718 3.845873 23 H 5.806539 6.259313 5.581634 4.222064 4.005109 24 C 5.704396 5.645182 4.702232 3.609816 3.148819 25 C 6.615345 6.317253 5.257483 4.380703 3.760462 26 H 7.036793 6.738141 5.789292 5.065120 4.577235 27 H 5.425569 5.567512 4.859115 3.828069 3.663102 28 H 6.515564 6.290053 5.092444 3.914542 3.006222 29 H 7.908797 7.338731 5.973473 5.124110 4.057711 30 H 10.035372 9.260541 7.971628 7.496094 6.585202 31 H 9.747983 9.108806 7.763200 7.044269 6.034409 32 H 8.851132 8.014520 6.658779 6.204767 5.230492 33 O 6.220090 6.409991 5.547485 4.275307 3.816491 34 H 5.881948 6.248177 5.572482 4.341902 4.114722 16 17 18 19 20 16 H 0.000000 17 N 2.661551 0.000000 18 O 3.897427 1.242966 0.000000 19 O 2.422147 1.242801 2.175009 0.000000 20 H 4.289903 2.665834 2.425721 3.901514 0.000000 21 H 4.942762 4.570351 4.756320 5.652907 2.455021 22 H 5.528818 6.157733 6.661364 7.009311 4.601440 23 H 6.301275 7.682563 8.421081 8.285754 6.646020 24 C 5.100500 6.874511 7.794964 7.178294 6.658933 25 C 5.397668 7.390965 8.389391 7.488394 7.583031 26 H 5.903936 7.713179 8.654940 7.794342 7.936204 27 H 5.408230 6.801380 7.591679 7.248739 6.279155 28 H 5.292270 7.521946 8.576604 7.664842 7.561298 29 H 5.775659 8.343300 9.522028 8.163227 8.987602 30 H 7.519601 9.965209 11.135035 9.531285 11.049168 31 H 7.447326 9.997753 11.181763 9.695337 10.806084 32 H 6.155249 8.731261 9.944153 8.276974 9.894179 33 O 6.071905 7.751751 8.606437 8.181140 7.130993 34 H 6.220266 7.599031 8.345706 8.149383 6.705476 21 22 23 24 25 21 H 0.000000 22 H 2.284334 0.000000 23 H 4.509936 2.322859 0.000000 24 C 5.304307 4.093060 3.036682 0.000000 25 C 6.514603 5.456609 4.307387 1.387513 0.000000 26 H 6.999318 6.133044 5.118605 2.153444 1.083485 27 H 4.841815 3.795911 3.099422 1.084367 2.136393 28 H 6.180646 4.569155 3.207940 3.359087 3.853403 29 H 7.996936 6.658057 5.209938 3.860407 3.399551 30 H 10.440931 9.433233 8.049592 5.629935 4.361480 31 H 9.889777 8.576791 6.945729 5.045723 4.027983 32 H 9.353985 8.396987 7.183331 5.031679 4.014900 33 O 5.336808 3.424473 2.371018 4.339975 5.326266 34 H 4.807251 2.925377 2.449778 4.812320 5.934530 26 27 28 29 30 26 H 0.000000 27 H 2.469124 0.000000 28 H 4.936872 4.254721 0.000000 29 H 4.291957 4.944732 2.491180 0.000000 30 H 4.431197 6.497582 5.995018 3.624576 0.000000 31 H 4.463073 6.035293 4.704787 2.335365 1.780145 32 H 4.448067 6.016794 4.712568 2.344768 1.780239 33 O 6.352143 4.844025 2.176815 4.655234 8.122974 34 H 6.914470 5.139910 3.067828 5.557832 8.985096 31 32 33 34 31 H 0.000000 32 H 1.785556 0.000000 33 O 6.795741 6.884136 0.000000 34 H 7.712661 7.734525 0.964260 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 4.893290 -2.713759 0.582387 2 8 0 4.199298 -2.212100 -0.558537 3 6 0 3.443835 -1.081276 -0.409108 4 6 0 3.316895 -0.364409 0.779643 5 6 0 2.526758 0.786273 0.813529 6 6 0 1.847382 1.231840 -0.311545 7 6 0 0.976262 2.452248 -0.319632 8 6 0 -0.384382 2.448105 -0.466047 9 6 0 -1.335178 1.391730 -0.248014 10 6 0 -2.666248 1.589738 -0.703982 11 6 0 -3.645402 0.635522 -0.556100 12 6 0 -3.334907 -0.575283 0.075610 13 6 0 -2.041527 -0.802483 0.564012 14 6 0 -1.067015 0.156609 0.408318 15 1 0 -0.086028 -0.030931 0.818946 16 1 0 -1.821224 -1.730997 1.071067 17 7 0 -4.342400 -1.575932 0.232330 18 8 0 -5.482034 -1.356718 -0.212803 19 8 0 -4.051614 -2.638209 0.808149 20 1 0 -4.647647 0.808182 -0.920708 21 1 0 -2.913677 2.524632 -1.193234 22 1 0 -0.836343 3.382845 -0.785393 23 1 0 1.480552 3.362493 -0.620290 24 6 0 1.978945 0.498615 -1.498494 25 6 0 2.768879 -0.640857 -1.551407 26 1 0 2.871265 -1.202061 -2.472551 27 1 0 1.456518 0.819989 -2.392721 28 1 0 2.416812 1.372589 1.715212 29 1 0 3.825631 -0.681658 1.679469 30 1 0 5.413560 -3.607300 0.245365 31 1 0 5.620763 -1.987546 0.954153 32 1 0 4.198338 -2.977656 1.383801 33 8 0 1.464464 3.329707 1.750446 34 1 0 0.711845 3.921827 1.637507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4796200 0.1708243 0.1393362 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1424.2682359746 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.02D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 6.64D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999408 0.032561 -0.010979 0.001468 Ang= 3.94 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= 21659907. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2397 2281. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-14 for 2491 2397. Error on total polarization charges = 0.02597 SCF Done: E(RB3LYP) = -935.939995509 A.U. after 19 cycles NFock= 19 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 -0.000115640 0.000131920 -0.000070514 2 8 0.000598472 -0.000031689 -0.000081209 3 6 -0.000402202 -0.000254249 -0.000141606 4 6 0.000269581 0.000936712 0.000420301 5 6 -0.002310949 0.002043911 0.000343134 6 6 0.007852101 0.000092266 0.000440698 7 6 -0.003796637 -0.003908256 0.001043461 8 6 0.000437108 -0.001689232 0.000007157 9 6 -0.000707940 -0.001618356 -0.001838443 10 6 0.000190638 0.000268314 -0.000208810 11 6 0.000107652 -0.000012331 0.000264110 12 6 -0.000320414 0.000223821 0.000237191 13 6 0.000098621 -0.000003812 -0.000423016 14 6 0.001066694 0.001174017 0.002785631 15 1 -0.000337549 -0.000499023 0.000680343 16 1 0.000009604 0.000010031 -0.000017430 17 7 0.000137017 -0.000257512 -0.000323614 18 8 -0.000261581 0.000307854 -0.000056224 19 8 0.000091946 -0.000036007 0.000278717 20 1 -0.000004320 -0.000071479 -0.000011376 21 1 -0.000004436 0.000001750 -0.000023328 22 1 -0.000069581 0.001297432 0.000205295 23 1 0.000526507 0.000573010 -0.001042045 24 6 -0.002232862 -0.001248606 -0.000890629 25 6 0.000850128 0.000340070 0.000862691 26 1 -0.000041892 0.000002014 -0.000022090 27 1 0.000019298 0.000374163 -0.000273312 28 1 -0.000933879 0.000483519 -0.001588955 29 1 -0.000041083 -0.000044544 0.000045669 30 1 0.000003078 0.000007839 0.000015010 31 1 -0.000011985 -0.000025878 0.000000155 32 1 -0.000011237 -0.000028874 0.000018799 33 8 -0.000740183 0.001400074 -0.000452027 34 1 0.000085924 0.000061133 -0.000183734 ------------------------------------------------------------------- Cartesian Forces: Max 0.007852101 RMS 0.001191184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003977577 RMS 0.000776594 Search for a saddle point. Step number 20 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03521 -0.00106 0.00259 0.00397 0.00631 Eigenvalues --- 0.00733 0.01270 0.01350 0.01507 0.01703 Eigenvalues --- 0.01720 0.01772 0.01794 0.01952 0.01970 Eigenvalues --- 0.02093 0.02243 0.02320 0.02329 0.02389 Eigenvalues --- 0.02524 0.02589 0.02756 0.02796 0.02819 Eigenvalues --- 0.03049 0.03255 0.03645 0.05979 0.08077 Eigenvalues --- 0.08520 0.08553 0.08604 0.10368 0.10885 Eigenvalues --- 0.10906 0.11148 0.11253 0.11321 0.11690 Eigenvalues --- 0.11798 0.12443 0.12542 0.12755 0.14592 Eigenvalues --- 0.16995 0.17375 0.17625 0.17784 0.18272 Eigenvalues --- 0.18499 0.19101 0.19625 0.19938 0.21855 Eigenvalues --- 0.21967 0.22712 0.24342 0.25184 0.26285 Eigenvalues --- 0.27664 0.31308 0.31980 0.32106 0.32882 Eigenvalues --- 0.33085 0.33834 0.34160 0.34734 0.35161 Eigenvalues --- 0.35295 0.35382 0.35504 0.35589 0.35857 Eigenvalues --- 0.36077 0.36477 0.36728 0.37143 0.38205 Eigenvalues --- 0.39040 0.40225 0.40748 0.42653 0.43691 Eigenvalues --- 0.44119 0.44837 0.46095 0.46287 0.48493 Eigenvalues --- 0.48519 0.51857 0.51885 0.52121 0.64405 Eigenvalues --- 2.80773 Eigenvectors required to have negative eigenvalues: R16 R32 D35 D34 D23 1 -0.83392 -0.34042 -0.15537 -0.14614 0.12829 D26 R14 D36 A55 D37 1 0.12378 0.10144 0.10123 0.09476 0.09200 RFO step: Lambda0=1.250837870D-04 Lambda=-2.20430464D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16731843 RMS(Int)= 0.03601983 Iteration 2 RMS(Cart)= 0.14029565 RMS(Int)= 0.00656547 Iteration 3 RMS(Cart)= 0.01052572 RMS(Int)= 0.00013248 Iteration 4 RMS(Cart)= 0.00006511 RMS(Int)= 0.00012964 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69576 0.00013 0.00000 -0.00025 -0.00025 2.69551 R2 2.05510 -0.00001 0.00000 0.00011 0.00011 2.05521 R3 2.06561 -0.00002 0.00000 -0.00002 -0.00002 2.06559 R4 2.06566 -0.00003 0.00000 0.00004 0.00004 2.06570 R5 2.58542 -0.00037 0.00000 0.00088 0.00088 2.58630 R6 2.63421 0.00005 0.00000 -0.00107 -0.00108 2.63313 R7 2.64182 -0.00001 0.00000 -0.00171 -0.00176 2.64006 R8 2.63854 -0.00055 0.00000 0.00137 0.00140 2.63994 R9 2.04331 -0.00004 0.00000 0.00039 0.00039 2.04369 R10 2.62248 0.00398 0.00000 0.01389 0.01394 2.63642 R11 2.04308 0.00027 0.00000 -0.00050 -0.00050 2.04258 R12 2.83352 -0.00317 0.00000 0.00083 0.00083 2.83435 R13 2.64816 0.00110 0.00000 0.00359 0.00360 2.65177 R14 2.58610 0.00054 0.00000 -0.00034 -0.00034 2.58576 R15 2.04689 -0.00081 0.00000 -0.00263 -0.00260 2.04428 R16 4.34781 0.00121 0.00000 -0.02580 -0.02576 4.32205 R17 2.71719 -0.00076 0.00000 -0.00276 -0.00276 2.71443 R18 2.05276 0.00020 0.00000 0.00145 0.00145 2.05421 R19 2.68505 -0.00014 0.00000 -0.00648 -0.00646 2.67859 R20 2.69126 -0.00328 0.00000 -0.01609 -0.01607 2.67519 R21 2.59873 -0.00017 0.00000 0.00124 0.00124 2.59997 R22 2.04808 -0.00002 0.00000 0.00008 0.00008 2.04816 R23 2.64664 0.00023 0.00000 0.00127 0.00124 2.64788 R24 2.04164 0.00003 0.00000 0.00008 0.00008 2.04172 R25 2.64763 -0.00012 0.00000 -0.00015 -0.00017 2.64746 R26 2.69967 0.00006 0.00000 0.00394 0.00394 2.70361 R27 2.60053 0.00006 0.00000 0.00150 0.00150 2.60203 R28 2.04211 0.00001 0.00000 -0.00010 -0.00010 2.04200 R29 2.04066 -0.00010 0.00000 0.00132 0.00132 2.04198 R30 2.34886 -0.00039 0.00000 -0.00223 -0.00223 2.34663 R31 2.34855 -0.00028 0.00000 -0.00200 -0.00200 2.34656 R32 4.48057 0.00030 0.00000 -0.04447 -0.04452 4.43605 R33 2.62202 -0.00109 0.00000 -0.00342 -0.00345 2.61857 R34 2.04916 -0.00041 0.00000 -0.00148 -0.00148 2.04768 R35 2.04749 0.00001 0.00000 0.00036 0.00036 2.04785 R36 1.82219 0.00001 0.00000 0.00039 0.00039 1.82258 A1 1.84816 -0.00002 0.00000 0.00010 0.00010 1.84826 A2 1.94137 0.00000 0.00000 0.00013 0.00013 1.94150 A3 1.94119 -0.00001 0.00000 0.00029 0.00029 1.94148 A4 1.91016 -0.00001 0.00000 -0.00005 -0.00005 1.91011 A5 1.91028 0.00001 0.00000 -0.00043 -0.00043 1.90984 A6 1.91151 0.00003 0.00000 -0.00005 -0.00005 1.91146 A7 2.06229 0.00018 0.00000 0.00003 0.00003 2.06231 A8 2.17546 -0.00010 0.00000 0.00248 0.00247 2.17793 A9 2.02388 -0.00013 0.00000 0.00173 0.00172 2.02560 A10 2.08384 0.00023 0.00000 -0.00418 -0.00420 2.07963 A11 2.08983 0.00025 0.00000 0.00712 0.00716 2.09700 A12 2.11291 -0.00018 0.00000 -0.00283 -0.00288 2.11003 A13 2.08043 -0.00007 0.00000 -0.00423 -0.00428 2.07615 A14 2.11994 -0.00011 0.00000 -0.00216 -0.00222 2.11772 A15 2.12318 -0.00179 0.00000 -0.01669 -0.01695 2.10623 A16 2.04007 0.00190 0.00000 0.01892 0.01864 2.05871 A17 2.15329 0.00111 0.00000 0.00809 0.00789 2.16117 A18 2.06318 -0.00141 0.00000 -0.01034 -0.01036 2.05282 A19 2.06671 0.00030 0.00000 0.00239 0.00219 2.06890 A20 2.18431 0.00163 0.00000 -0.02987 -0.02979 2.15452 A21 1.99873 -0.00011 0.00000 0.01442 0.01430 2.01303 A22 1.75410 -0.00289 0.00000 -0.01129 -0.01097 1.74313 A23 2.02166 -0.00100 0.00000 0.01054 0.01052 2.03218 A24 1.88430 0.00158 0.00000 0.03867 0.03863 1.92293 A25 2.26980 -0.00079 0.00000 -0.04526 -0.04539 2.22441 A26 2.02921 -0.00054 0.00000 0.01484 0.01471 2.04391 A27 1.98411 0.00132 0.00000 0.03009 0.02995 2.01407 A28 2.05830 0.00172 0.00000 0.02322 0.02305 2.08134 A29 2.19264 -0.00271 0.00000 -0.03939 -0.03952 2.15312 A30 2.03214 0.00099 0.00000 0.01577 0.01571 2.04785 A31 2.13626 -0.00050 0.00000 -0.01093 -0.01088 2.12538 A32 2.07025 0.00025 0.00000 0.00391 0.00388 2.07413 A33 2.07663 0.00025 0.00000 0.00700 0.00698 2.08361 A34 2.08349 -0.00038 0.00000 -0.00126 -0.00127 2.08223 A35 2.10986 0.00023 0.00000 0.00305 0.00305 2.11291 A36 2.08983 0.00015 0.00000 -0.00179 -0.00179 2.08804 A37 2.09680 0.00007 0.00000 0.00584 0.00580 2.10260 A38 2.09287 0.00007 0.00000 -0.00298 -0.00297 2.08991 A39 2.09347 -0.00014 0.00000 -0.00292 -0.00290 2.09057 A40 2.09585 -0.00035 0.00000 -0.00677 -0.00679 2.08906 A41 2.08414 0.00017 0.00000 0.00155 0.00155 2.08569 A42 2.10314 0.00018 0.00000 0.00515 0.00515 2.10829 A43 2.12144 0.00017 0.00000 -0.00296 -0.00292 2.11852 A44 2.09084 -0.00051 0.00000 -0.01120 -0.01122 2.07962 A45 2.07059 0.00035 0.00000 0.01415 0.01414 2.08473 A46 2.07577 -0.00004 0.00000 -0.00027 -0.00027 2.07550 A47 2.07661 -0.00000 0.00000 -0.00047 -0.00047 2.07614 A48 2.13081 0.00005 0.00000 0.00074 0.00074 2.13155 A49 2.11232 0.00072 0.00000 0.00910 0.00914 2.12146 A50 2.09230 -0.00058 0.00000 -0.00813 -0.00816 2.08414 A51 2.07856 -0.00014 0.00000 -0.00096 -0.00099 2.07757 A52 2.09720 0.00032 0.00000 0.00042 0.00038 2.09758 A53 2.07816 -0.00021 0.00000 0.00086 0.00085 2.07901 A54 2.10783 -0.00012 0.00000 -0.00129 -0.00129 2.10654 A55 1.53398 0.00008 0.00000 0.00314 0.00272 1.53669 A56 1.45020 -0.00004 0.00000 0.05202 0.05232 1.50251 D1 3.13280 0.00001 0.00000 0.01185 0.01185 -3.13854 D2 -1.07673 -0.00001 0.00000 0.01192 0.01192 -1.06481 D3 1.05910 0.00002 0.00000 0.01215 0.01215 1.07125 D4 0.01852 -0.00009 0.00000 -0.02281 -0.02281 -0.00429 D5 -3.12652 -0.00008 0.00000 -0.01374 -0.01374 -3.14027 D6 3.13079 0.00021 0.00000 0.01086 0.01088 -3.14151 D7 -0.00527 0.00006 0.00000 -0.00059 -0.00052 -0.00579 D8 -0.00724 0.00020 0.00000 0.00150 0.00155 -0.00569 D9 3.13988 0.00005 0.00000 -0.00995 -0.00986 3.13003 D10 -3.14009 -0.00015 0.00000 -0.01584 -0.01580 3.12729 D11 0.00327 -0.00012 0.00000 -0.00643 -0.00637 -0.00310 D12 -0.00176 -0.00014 0.00000 -0.00726 -0.00726 -0.00902 D13 -3.14158 -0.00011 0.00000 0.00214 0.00217 -3.13942 D14 0.01163 -0.00005 0.00000 -0.00030 -0.00036 0.01127 D15 -3.12781 -0.00018 0.00000 -0.03849 -0.03817 3.11721 D16 -3.13539 0.00009 0.00000 0.01094 0.01083 -3.12456 D17 0.00836 -0.00004 0.00000 -0.02725 -0.02698 -0.01863 D18 3.12978 0.00065 0.00000 0.03651 0.03641 -3.11699 D19 -0.00668 -0.00016 0.00000 0.00473 0.00471 -0.00197 D20 -0.01386 0.00077 0.00000 0.07292 0.07318 0.05931 D21 3.13286 -0.00004 0.00000 0.04114 0.04148 -3.10884 D22 -1.95477 -0.00090 0.00000 -0.41269 -0.41281 -2.36759 D23 1.62167 -0.00198 0.00000 -0.40359 -0.40373 1.21794 D24 0.15603 -0.00039 0.00000 -0.38893 -0.38887 -0.23284 D25 1.18168 -0.00009 0.00000 -0.38089 -0.38088 0.80080 D26 -1.52506 -0.00117 0.00000 -0.37179 -0.37179 -1.89686 D27 -2.99070 0.00043 0.00000 -0.35713 -0.35694 2.93555 D28 -0.00253 0.00023 0.00000 -0.01052 -0.01050 -0.01303 D29 3.13693 0.00024 0.00000 -0.00387 -0.00391 3.13301 D30 -3.13925 -0.00055 0.00000 -0.04071 -0.04050 3.10344 D31 0.00021 -0.00054 0.00000 -0.03407 -0.03391 -0.03370 D32 0.36309 -0.00127 0.00000 0.07721 0.07703 0.44012 D33 -2.79212 -0.00175 0.00000 0.04554 0.04545 -2.74668 D34 3.06480 0.00002 0.00000 0.06868 0.06854 3.13333 D35 -0.09042 -0.00045 0.00000 0.03702 0.03695 -0.05347 D36 -1.68867 0.00014 0.00000 0.07795 0.07815 -1.61053 D37 1.43930 -0.00033 0.00000 0.04628 0.04656 1.48586 D38 -2.92962 -0.00018 0.00000 0.12650 0.12659 -2.80303 D39 -0.61698 0.00085 0.00000 0.10541 0.10550 -0.51148 D40 -2.94993 -0.00097 0.00000 0.05614 0.05621 -2.89372 D41 0.20839 -0.00078 0.00000 0.08581 0.08562 0.29400 D42 0.20501 -0.00049 0.00000 0.08723 0.08742 0.29242 D43 -2.91987 -0.00031 0.00000 0.11690 0.11683 -2.80304 D44 3.12944 0.00023 0.00000 0.01645 0.01704 -3.13671 D45 -0.00295 0.00016 0.00000 0.01854 0.01903 0.01607 D46 -0.02733 0.00003 0.00000 -0.01103 -0.01116 -0.03849 D47 3.12346 -0.00004 0.00000 -0.00894 -0.00916 3.11430 D48 -3.13421 -0.00022 0.00000 -0.01968 -0.01924 3.12973 D49 0.03499 -0.00052 0.00000 -0.01983 -0.01949 0.01551 D50 0.02388 -0.00004 0.00000 0.00952 0.00957 0.03345 D51 -3.09010 -0.00034 0.00000 0.00936 0.00932 -3.08078 D52 0.00989 0.00001 0.00000 0.00468 0.00476 0.01465 D53 -3.13113 -0.00002 0.00000 0.00674 0.00673 -3.12441 D54 -3.14094 0.00008 0.00000 0.00256 0.00274 -3.13820 D55 0.00123 0.00005 0.00000 0.00462 0.00471 0.00593 D56 0.01216 -0.00005 0.00000 0.00342 0.00336 0.01552 D57 -3.13883 -0.00004 0.00000 -0.00300 -0.00306 3.14130 D58 -3.13000 -0.00003 0.00000 0.00139 0.00143 -3.12857 D59 0.00220 -0.00002 0.00000 -0.00503 -0.00499 -0.00279 D60 -0.01538 0.00002 0.00000 -0.00491 -0.00497 -0.02035 D61 3.11542 0.00009 0.00000 -0.01212 -0.01206 3.10336 D62 3.13561 0.00002 0.00000 0.00151 0.00146 3.13706 D63 -0.01678 0.00008 0.00000 -0.00570 -0.00564 -0.02242 D64 0.01431 -0.00012 0.00000 -0.00876 -0.00877 0.00553 D65 -3.12837 -0.00007 0.00000 -0.00786 -0.00787 -3.13624 D66 -3.13666 -0.00011 0.00000 -0.01512 -0.01510 3.13142 D67 0.00385 -0.00007 0.00000 -0.01422 -0.01420 -0.01035 D68 -0.00335 0.00003 0.00000 -0.00171 -0.00160 -0.00494 D69 3.11095 0.00031 0.00000 -0.00194 -0.00174 3.10921 D70 -3.13403 -0.00004 0.00000 0.00560 0.00561 -3.12842 D71 -0.01973 0.00025 0.00000 0.00537 0.00547 -0.01427 D72 1.72945 0.00038 0.00000 -0.09988 -0.09954 1.62992 D73 0.00673 -0.00008 0.00000 0.01195 0.01198 0.01872 D74 -3.13666 -0.00011 0.00000 0.00238 0.00240 -3.13425 D75 -3.13274 -0.00008 0.00000 0.00536 0.00543 -3.12732 D76 0.00705 -0.00012 0.00000 -0.00421 -0.00415 0.00290 Item Value Threshold Converged? Maximum Force 0.003978 0.000450 NO RMS Force 0.000777 0.000300 NO Maximum Displacement 1.047359 0.001800 NO RMS Displacement 0.269809 0.001200 NO Predicted change in Energy=-2.148078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829996 0.010973 0.699379 2 8 0 0.020176 -0.907662 1.383442 3 6 0 1.166538 -0.424718 1.954155 4 6 0 1.574318 0.907079 1.914450 5 6 0 2.766146 1.294651 2.531646 6 6 0 3.579001 0.368520 3.185823 7 6 0 4.852557 0.727436 3.892121 8 6 0 6.009083 0.005605 3.774991 9 6 0 6.406129 -0.836419 2.681085 10 6 0 7.485800 -1.737772 2.857262 11 6 0 7.912889 -2.563745 1.843205 12 6 0 7.277434 -2.503255 0.595850 13 6 0 6.230346 -1.599043 0.375085 14 6 0 5.807886 -0.781367 1.399238 15 1 0 5.020392 -0.064437 1.216211 16 1 0 5.775077 -1.540626 -0.603166 17 7 0 7.714141 -3.357629 -0.465373 18 8 0 8.650824 -4.145349 -0.255250 19 8 0 7.144396 -3.287782 -1.566483 20 1 0 8.726967 -3.257702 1.994980 21 1 0 7.978492 -1.781241 3.821666 22 1 0 6.736312 0.101649 4.577223 23 1 0 4.731768 1.299103 4.802546 24 6 0 3.155970 -0.969319 3.204778 25 6 0 1.967136 -1.362336 2.611192 26 1 0 1.650459 -2.398308 2.639963 27 1 0 3.769080 -1.714363 3.697889 28 1 0 3.101924 2.321087 2.486945 29 1 0 0.981713 1.654317 1.404505 30 1 0 -1.669157 -0.575887 0.333026 31 1 0 -1.196948 0.788691 1.374132 32 1 0 -0.313920 0.474251 -0.145579 33 8 0 5.161257 2.847353 3.091110 34 1 0 6.088137 2.773734 3.347374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426403 0.000000 3 C 2.398008 1.368611 0.000000 4 C 2.839037 2.447572 1.393393 0.000000 5 C 4.235241 3.702554 2.418361 1.396996 0.000000 6 C 5.074396 4.188371 2.822447 2.434171 1.395134 7 C 6.557311 5.684973 4.320868 3.832794 2.554552 8 C 7.498828 6.513108 5.191422 4.892996 3.704617 9 C 7.550281 6.516851 5.305774 5.193642 4.220577 10 C 8.767385 7.654853 6.517114 6.544445 5.619319 11 C 9.185617 8.077680 7.078206 7.226976 6.469168 12 C 8.488963 7.472216 6.596086 6.774557 6.206699 13 C 7.248845 6.329376 5.432738 5.507167 5.002489 14 C 6.721539 5.789110 4.687989 4.586872 3.852841 15 H 5.873657 5.073574 3.940374 3.647850 2.942637 16 H 6.908768 6.120959 5.387372 5.475037 5.188401 17 N 9.257776 8.283572 7.571472 7.845300 7.423510 18 O 10.395782 9.362479 8.645178 8.961672 8.484682 19 O 8.922267 8.069792 7.505119 7.793556 7.547346 20 H 10.183240 9.039075 8.073881 8.277215 7.519529 21 H 9.515786 8.369162 7.192389 7.202638 6.188200 22 H 8.502642 7.505027 6.178991 5.863895 4.622755 23 H 7.030540 6.225688 4.878089 4.297008 3.003445 24 C 4.808942 3.626882 2.412154 2.772624 2.393873 25 C 3.655811 2.346221 1.397062 2.406242 2.775667 26 H 3.965244 2.541397 2.144661 3.384931 3.859331 27 H 5.754942 4.479031 3.387775 3.856112 3.379374 28 H 4.898165 4.597794 3.401327 2.158877 1.080887 29 H 2.545599 2.736555 2.158393 1.081475 2.141029 30 H 1.087571 2.016753 3.269875 3.901310 5.291952 31 H 1.093064 2.087843 2.719348 2.825928 4.159560 32 H 1.093121 2.087871 2.721908 2.827808 4.162618 33 O 7.047024 6.591433 5.287428 4.244447 2.908684 34 H 7.906029 7.364092 6.032685 5.090406 3.726758 6 7 8 9 10 6 C 0.000000 7 C 1.499874 0.000000 8 C 2.526683 1.368325 0.000000 9 C 3.114369 2.515122 1.436412 0.000000 10 C 4.450561 3.752620 2.462170 1.417450 0.000000 11 C 5.402165 4.939187 3.736018 2.440496 1.375844 12 C 5.351024 5.213712 4.243822 2.808152 2.396531 13 C 4.336032 4.436254 3.766060 2.435186 2.785069 14 C 3.079294 3.066530 2.510778 1.415647 2.419905 15 H 2.478796 2.795662 2.744042 2.159185 3.401666 16 H 4.777449 5.118862 4.649069 3.417665 3.865229 17 N 6.656937 6.623004 5.674439 4.238820 3.703509 18 O 7.611792 7.441207 6.360193 4.960820 4.103833 19 O 6.976030 7.153381 6.377043 4.959441 4.699852 20 H 6.408521 5.872949 4.604834 3.423396 2.143412 21 H 4.937741 4.008728 2.659618 2.160078 1.083841 22 H 3.460611 2.099883 1.087043 2.141105 2.627445 23 H 2.192864 1.081789 2.088191 3.444494 4.537778 24 C 1.403255 2.495961 3.068529 3.294761 4.411203 25 C 2.433962 3.785972 4.423011 4.470586 5.536891 26 H 3.416515 4.646677 5.105359 5.005755 5.876626 27 H 2.153310 2.678438 2.825216 2.959511 3.810670 28 H 2.128040 2.752991 3.933459 4.574419 5.985803 29 H 3.401804 4.693695 5.797577 6.103910 7.477962 30 H 6.047604 7.543113 8.434490 8.413769 9.567391 31 H 5.125276 6.552902 7.635720 7.883900 9.163667 32 H 5.124865 6.561981 7.454586 7.407222 8.645561 33 O 2.942299 2.287130 3.043359 3.909988 5.146023 34 H 3.479500 2.451682 2.802079 3.684870 4.748406 11 12 13 14 15 11 C 0.000000 12 C 1.401198 0.000000 13 C 2.432484 1.400975 0.000000 14 C 2.793746 2.402062 1.376937 0.000000 15 H 3.873784 3.380373 2.127557 1.080571 0.000000 16 H 3.406133 2.149737 1.080582 2.141768 2.461466 17 N 2.449345 1.430687 2.449621 3.707791 4.574837 18 O 2.729384 2.303702 3.569273 4.704892 5.656773 19 O 3.569424 2.304098 2.730753 4.106565 4.758648 20 H 1.080433 2.151255 3.407099 3.874039 4.954001 21 H 2.128597 3.379153 3.868867 3.402857 4.299554 22 H 3.995436 4.788493 4.561394 3.426555 3.777349 23 H 5.813675 6.215676 5.499763 4.131452 3.847641 24 C 5.198495 5.113309 4.225577 3.213714 2.872155 25 C 6.114342 5.793321 4.819871 4.069118 3.599012 26 H 6.315079 5.987675 5.171446 4.630130 4.339409 27 H 4.618707 4.749057 4.136684 3.211076 3.232145 28 H 6.886318 6.654728 5.441911 4.257999 3.314515 29 H 8.125620 7.587848 6.260368 5.405972 4.393233 30 H 9.901910 9.155616 7.965598 7.555475 6.766953 31 H 9.718435 9.124570 7.865370 7.178677 6.277585 32 H 8.992500 8.188034 6.884551 6.437355 5.531685 33 O 6.197478 6.271645 5.318852 4.055634 3.466066 34 H 5.837887 6.068931 5.289225 4.063559 3.706366 16 17 18 19 20 16 H 0.000000 17 N 2.660913 0.000000 18 O 3.895580 1.241784 0.000000 19 O 2.419828 1.241745 2.173494 0.000000 20 H 4.290963 2.662544 2.420176 3.897365 0.000000 21 H 4.948946 4.575324 4.760492 5.656636 2.465144 22 H 5.518828 6.192781 6.712313 7.028506 4.681445 23 H 6.194697 7.637453 8.401331 8.211262 6.678960 24 C 4.656882 6.320677 7.228581 6.636847 6.142989 25 C 4.986412 6.817222 7.786741 6.925628 7.047513 26 H 5.316576 6.879800 7.774285 6.976295 7.157620 27 H 4.749030 5.966288 6.735609 6.448412 5.464653 28 H 5.622042 7.889015 8.951242 8.014441 7.937634 29 H 6.100389 8.598933 9.757365 8.439773 9.190514 30 H 7.564641 9.819461 10.935681 9.414946 10.864328 31 H 7.612132 9.999163 11.134551 9.738730 10.735121 32 H 6.430008 8.901423 10.085601 8.473389 10.012347 33 O 5.768779 7.593919 8.501358 7.953986 7.154543 34 H 5.858197 7.400983 8.210967 7.874240 6.720909 21 22 23 24 25 21 H 0.000000 22 H 2.378897 0.000000 23 H 4.581687 2.345818 0.000000 24 C 4.929146 3.981134 3.190884 0.000000 25 C 6.146311 5.362236 4.419105 1.385689 0.000000 26 H 6.466931 5.989046 5.276560 2.151184 1.083674 27 H 4.211762 3.588258 3.350822 1.083584 2.133504 28 H 6.510875 4.743833 3.010458 3.368231 3.856266 29 H 8.160922 6.752209 5.073044 3.853809 3.395195 30 H 10.329599 9.440560 8.028950 5.628819 4.362472 31 H 9.837869 8.583032 6.867621 5.038825 4.021027 32 H 9.465219 8.494084 7.115005 5.034771 4.021946 33 O 5.467578 3.496887 2.347457 4.312897 5.306055 34 H 4.954411 3.012092 2.476247 4.756930 5.884870 26 27 28 29 30 26 H 0.000000 27 H 2.464862 0.000000 28 H 4.939925 4.265717 0.000000 29 H 4.289213 4.937310 2.472155 0.000000 30 H 4.434301 6.495603 5.982896 3.626153 0.000000 31 H 4.457243 6.027152 4.697541 2.344524 1.780156 32 H 4.457535 6.019399 4.691372 2.339654 1.780033 33 O 6.328207 4.807868 2.209712 4.662249 8.122817 34 H 6.851528 5.063981 3.140493 5.577042 8.971169 31 32 33 34 31 H 0.000000 32 H 1.785534 0.000000 33 O 6.900208 6.788618 0.000000 34 H 7.804264 7.646873 0.964467 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 4.981909 -2.636083 0.437966 2 8 0 3.989189 -2.322420 -0.537096 3 6 0 3.306456 -1.143347 -0.407635 4 6 0 3.504267 -0.218404 0.615544 5 6 0 2.750926 0.957442 0.653750 6 6 0 1.781517 1.229752 -0.311908 7 6 0 0.963022 2.486244 -0.342192 8 6 0 -0.386153 2.502090 -0.569767 9 6 0 -1.325505 1.443064 -0.326124 10 6 0 -2.620862 1.521404 -0.896279 11 6 0 -3.562872 0.539616 -0.692178 12 6 0 -3.243061 -0.560582 0.114446 13 6 0 -1.984648 -0.653281 0.723161 14 6 0 -1.048088 0.332666 0.507009 15 1 0 -0.089618 0.272683 1.002360 16 1 0 -1.767105 -1.490623 1.370610 17 7 0 -4.215616 -1.586790 0.333303 18 8 0 -5.329678 -1.482981 -0.205321 19 8 0 -3.918580 -2.552380 1.055340 20 1 0 -4.541634 0.603337 -1.145276 21 1 0 -2.867945 2.374557 -1.517400 22 1 0 -0.814942 3.429306 -0.941350 23 1 0 1.505481 3.386034 -0.599840 24 6 0 1.590155 0.280348 -1.327357 25 6 0 2.343570 -0.881177 -1.385335 26 1 0 2.188786 -1.601881 -2.179676 27 1 0 0.839165 0.458615 -2.087875 28 1 0 2.881464 1.670219 1.455763 29 1 0 4.234561 -0.397802 1.392766 30 1 0 5.393594 -3.599098 0.144835 31 1 0 5.778375 -1.887521 0.447161 32 1 0 4.544639 -2.716403 1.436595 33 8 0 1.420648 3.302828 1.744607 34 1 0 0.628063 3.847204 1.669358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4786967 0.1783196 0.1439953 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1435.1030876242 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.45D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.02D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999733 0.020773 -0.010006 -0.001344 Ang= 2.65 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= 20829675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 661. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1611 939. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 661. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1848 726. Error on total polarization charges = 0.02580 SCF Done: E(RB3LYP) = -935.940387281 A.U. after 19 cycles NFock= 19 Conv=0.29D-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 -0.000367382 0.000349490 -0.000266302 2 8 0.001487303 0.000710972 0.000914043 3 6 -0.000627942 -0.000960395 -0.000502358 4 6 0.000554315 0.002915952 0.000244592 5 6 -0.001059384 -0.001763826 0.001575250 6 6 0.005315572 0.003449742 0.000832610 7 6 -0.008662395 -0.004775516 -0.000138776 8 6 0.001747598 -0.000387457 0.000592839 9 6 0.001457859 0.001823842 0.003111396 10 6 0.000776238 -0.000630051 -0.001032406 11 6 -0.000107275 -0.000076146 0.000191326 12 6 0.000689538 -0.001038941 -0.000766858 13 6 -0.000356294 0.001235664 0.000600117 14 6 0.000995241 -0.001319592 -0.003782172 15 1 0.000809280 -0.001313735 -0.001058064 16 1 -0.000024473 -0.000038852 0.000035971 17 7 -0.000508281 0.001105249 0.001366780 18 8 0.000844854 -0.000759370 -0.000018716 19 8 -0.000456265 -0.000062955 -0.000878979 20 1 0.000028293 0.000059030 0.000041283 21 1 0.000016488 -0.000147826 -0.000138687 22 1 -0.000090551 0.000301530 -0.000706616 23 1 -0.000056249 0.000538584 -0.001075577 24 6 -0.002870119 -0.000960779 0.001081361 25 6 0.001206108 -0.000718708 0.000259977 26 1 -0.000091772 0.000093283 -0.000000652 27 1 -0.000623787 0.000393309 0.000170629 28 1 -0.000342808 0.000061875 -0.000046266 29 1 -0.000028798 -0.000075193 0.000090893 30 1 0.000054888 -0.000001306 0.000033095 31 1 0.000020021 -0.000054329 -0.000001389 32 1 0.000009272 -0.000066567 0.000076380 33 8 0.000243197 0.001724751 -0.000624496 34 1 0.000017711 0.000388272 -0.000180228 ------------------------------------------------------------------- Cartesian Forces: Max 0.008662395 RMS 0.001500629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011977165 RMS 0.001932575 Search for a saddle point. Step number 21 out of a maximum of 178 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 --- -0.03510 -0.00001 0.00276 0.00397 0.00632 Eigenvalues --- 0.00748 0.01271 0.01367 0.01512 0.01703 Eigenvalues --- 0.01721 0.01774 0.01796 0.01952 0.01973 Eigenvalues --- 0.02100 0.02243 0.02321 0.02329 0.02392 Eigenvalues --- 0.02524 0.02589 0.02763 0.02799 0.02822 Eigenvalues --- 0.03050 0.03259 0.03654 0.05977 0.08178 Eigenvalues --- 0.08520 0.08553 0.08608 0.10398 0.10887 Eigenvalues --- 0.10905 0.11145 0.11253 0.11327 0.11696 Eigenvalues --- 0.11800 0.12442 0.12540 0.12755 0.14583 Eigenvalues --- 0.17015 0.17385 0.17622 0.17784 0.18272 Eigenvalues --- 0.18503 0.19101 0.19618 0.19938 0.21857 Eigenvalues --- 0.21970 0.22764 0.24358 0.25195 0.26288 Eigenvalues --- 0.27667 0.31320 0.31980 0.32107 0.32882 Eigenvalues --- 0.33085 0.33832 0.34161 0.34735 0.35162 Eigenvalues --- 0.35300 0.35385 0.35507 0.35589 0.35857 Eigenvalues --- 0.36081 0.36479 0.36732 0.37143 0.38210 Eigenvalues --- 0.39047 0.40225 0.40748 0.42654 0.43688 Eigenvalues --- 0.44119 0.44835 0.46094 0.46294 0.48493 Eigenvalues --- 0.48519 0.51857 0.51885 0.52121 0.64406 Eigenvalues --- 2.80958 Eigenvectors required to have negative eigenvalues: R16 R32 D35 D34 D23 1 0.83363 0.33982 0.15751 0.14890 -0.14633 D26 R14 D36 A55 D37 1 -0.14108 -0.10185 -0.09943 -0.09220 -0.09082 RFO step: Lambda0=8.253389624D-05 Lambda=-2.71463541D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.21508772 RMS(Int)= 0.00526261 Iteration 2 RMS(Cart)= 0.01268475 RMS(Int)= 0.00019657 Iteration 3 RMS(Cart)= 0.00006095 RMS(Int)= 0.00019601 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00019601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69551 0.00039 0.00000 0.00234 0.00234 2.69785 R2 2.05521 -0.00005 0.00000 -0.00037 -0.00037 2.05484 R3 2.06559 -0.00005 0.00000 -0.00044 -0.00044 2.06515 R4 2.06570 -0.00008 0.00000 -0.00055 -0.00055 2.06515 R5 2.58630 -0.00165 0.00000 -0.00666 -0.00666 2.57964 R6 2.63313 0.00055 0.00000 0.00269 0.00266 2.63579 R7 2.64006 0.00075 0.00000 0.00333 0.00328 2.64335 R8 2.63994 -0.00204 0.00000 -0.00588 -0.00587 2.63407 R9 2.04369 -0.00008 0.00000 -0.00057 -0.00057 2.04312 R10 2.63642 -0.00081 0.00000 0.00179 0.00183 2.63825 R11 2.04258 -0.00005 0.00000 -0.00004 -0.00004 2.04255 R12 2.83435 -0.00514 0.00000 -0.02551 -0.02551 2.80885 R13 2.65177 0.00120 0.00000 0.00302 0.00305 2.65482 R14 2.58576 0.00579 0.00000 0.01855 0.01855 2.60431 R15 2.04428 -0.00093 0.00000 0.00051 0.00049 2.04478 R16 4.32205 0.00129 0.00000 -0.04716 -0.04720 4.27485 R17 2.71443 0.00359 0.00000 -0.00820 -0.00820 2.70623 R18 2.05421 -0.00056 0.00000 -0.00293 -0.00293 2.05129 R19 2.67859 0.00166 0.00000 0.01352 0.01355 2.69215 R20 2.67519 0.00374 0.00000 0.01455 0.01459 2.68978 R21 2.59997 -0.00007 0.00000 -0.00457 -0.00458 2.59539 R22 2.04816 -0.00011 0.00000 -0.00013 -0.00013 2.04803 R23 2.64788 -0.00062 0.00000 0.00358 0.00354 2.65142 R24 2.04172 -0.00001 0.00000 0.00008 0.00008 2.04181 R25 2.64746 0.00014 0.00000 0.00278 0.00275 2.65020 R26 2.70361 -0.00056 0.00000 -0.01254 -0.01254 2.69107 R27 2.60203 -0.00057 0.00000 -0.00352 -0.00352 2.59852 R28 2.04200 -0.00003 0.00000 0.00012 0.00012 2.04212 R29 2.04198 -0.00128 0.00000 -0.00076 -0.00076 2.04122 R30 2.34663 0.00112 0.00000 0.00630 0.00630 2.35294 R31 2.34656 0.00098 0.00000 0.00623 0.00623 2.35279 R32 4.43605 0.00111 0.00000 -0.01659 -0.01654 4.41951 R33 2.61857 -0.00083 0.00000 -0.00404 -0.00405 2.61452 R34 2.04768 -0.00055 0.00000 -0.00162 -0.00162 2.04605 R35 2.04785 -0.00006 0.00000 -0.00029 -0.00029 2.04756 R36 1.82258 -0.00006 0.00000 0.00048 0.00048 1.82306 A1 1.84826 -0.00004 0.00000 -0.00076 -0.00076 1.84750 A2 1.94150 -0.00002 0.00000 -0.00111 -0.00111 1.94039 A3 1.94148 -0.00007 0.00000 -0.00117 -0.00117 1.94031 A4 1.91011 0.00003 0.00000 0.00093 0.00093 1.91104 A5 1.90984 0.00004 0.00000 0.00099 0.00099 1.91083 A6 1.91146 0.00006 0.00000 0.00112 0.00112 1.91258 A7 2.06231 0.00012 0.00000 0.00187 0.00187 2.06418 A8 2.17793 -0.00070 0.00000 -0.00167 -0.00165 2.17628 A9 2.02560 0.00007 0.00000 -0.00030 -0.00028 2.02532 A10 2.07963 0.00064 0.00000 0.00202 0.00194 2.08158 A11 2.09700 -0.00104 0.00000 -0.00795 -0.00796 2.08903 A12 2.11003 0.00047 0.00000 0.00183 0.00183 2.11185 A13 2.07615 0.00057 0.00000 0.00615 0.00615 2.08230 A14 2.11772 0.00134 0.00000 0.00980 0.00985 2.12757 A15 2.10623 -0.00099 0.00000 -0.00835 -0.00840 2.09783 A16 2.05871 -0.00034 0.00000 -0.00116 -0.00120 2.05751 A17 2.16117 -0.00386 0.00000 -0.03004 -0.03041 2.13077 A18 2.05282 -0.00019 0.00000 -0.00436 -0.00466 2.04816 A19 2.06890 0.00401 0.00000 0.03321 0.03268 2.10158 A20 2.15452 0.00916 0.00000 0.02685 0.02686 2.18138 A21 2.01303 -0.00460 0.00000 -0.02426 -0.02430 1.98873 A22 1.74313 -0.00305 0.00000 0.00231 0.00234 1.74547 A23 2.03218 -0.00346 0.00000 -0.00776 -0.00771 2.02447 A24 1.92293 -0.00206 0.00000 -0.01135 -0.01147 1.91146 A25 2.22441 0.01198 0.00000 0.02502 0.02454 2.24895 A26 2.04391 -0.00587 0.00000 -0.02569 -0.02615 2.01776 A27 2.01407 -0.00612 0.00000 -0.00150 -0.00200 2.01207 A28 2.08134 -0.00369 0.00000 -0.01213 -0.01232 2.06902 A29 2.15312 0.00686 0.00000 0.02852 0.02825 2.18137 A30 2.04785 -0.00319 0.00000 -0.01774 -0.01780 2.03004 A31 2.12538 0.00177 0.00000 0.01076 0.01081 2.13619 A32 2.07413 -0.00072 0.00000 -0.00391 -0.00393 2.07020 A33 2.08361 -0.00105 0.00000 -0.00683 -0.00686 2.07676 A34 2.08223 0.00032 0.00000 0.00262 0.00260 2.08482 A35 2.11291 -0.00022 0.00000 -0.00304 -0.00303 2.10988 A36 2.08804 -0.00009 0.00000 0.00043 0.00044 2.08848 A37 2.10260 -0.00058 0.00000 -0.00817 -0.00822 2.09439 A38 2.08991 0.00030 0.00000 0.00474 0.00476 2.09467 A39 2.09057 0.00028 0.00000 0.00348 0.00350 2.09407 A40 2.08906 0.00077 0.00000 0.00734 0.00733 2.09640 A41 2.08569 -0.00039 0.00000 -0.00288 -0.00289 2.08280 A42 2.10829 -0.00038 0.00000 -0.00436 -0.00436 2.10393 A43 2.11852 0.00090 0.00000 0.00554 0.00557 2.12409 A44 2.07962 0.00094 0.00000 0.00959 0.00952 2.08914 A45 2.08473 -0.00184 0.00000 -0.01475 -0.01483 2.06991 A46 2.07550 0.00026 0.00000 0.00189 0.00189 2.07739 A47 2.07614 -0.00003 0.00000 0.00242 0.00242 2.07856 A48 2.13155 -0.00023 0.00000 -0.00431 -0.00431 2.12724 A49 2.12146 -0.00042 0.00000 -0.00160 -0.00156 2.11990 A50 2.08414 0.00031 0.00000 0.00005 0.00003 2.08417 A51 2.07757 0.00011 0.00000 0.00154 0.00151 2.07908 A52 2.09758 -0.00032 0.00000 0.00227 0.00223 2.09981 A53 2.07901 0.00006 0.00000 -0.00300 -0.00300 2.07601 A54 2.10654 0.00026 0.00000 0.00082 0.00082 2.10736 A55 1.53669 0.00037 0.00000 0.01208 0.01185 1.54854 A56 1.50251 0.00047 0.00000 0.05855 0.05870 1.56122 D1 -3.13854 -0.00001 0.00000 0.00241 0.00241 -3.13613 D2 -1.06481 -0.00001 0.00000 0.00247 0.00247 -1.06234 D3 1.07125 -0.00000 0.00000 0.00231 0.00231 1.07356 D4 -0.00429 0.00013 0.00000 -0.00736 -0.00736 -0.01165 D5 -3.14027 -0.00018 0.00000 -0.01545 -0.01545 3.12747 D6 -3.14151 -0.00007 0.00000 0.00286 0.00295 -3.13856 D7 -0.00579 -0.00003 0.00000 0.00946 0.00937 0.00358 D8 -0.00569 0.00025 0.00000 0.01117 0.01127 0.00558 D9 3.13003 0.00029 0.00000 0.01777 0.01769 -3.13547 D10 3.12729 0.00026 0.00000 -0.00032 -0.00023 3.12706 D11 -0.00310 -0.00008 0.00000 -0.00930 -0.00939 -0.01249 D12 -0.00902 -0.00003 0.00000 -0.00792 -0.00784 -0.01686 D13 -3.13942 -0.00037 0.00000 -0.01689 -0.01700 3.12677 D14 0.01127 0.00003 0.00000 0.00535 0.00520 0.01647 D15 3.11721 0.00018 0.00000 0.01513 0.01477 3.13198 D16 -3.12456 -0.00001 0.00000 -0.00111 -0.00109 -3.12566 D17 -0.01863 0.00014 0.00000 0.00867 0.00848 -0.01015 D18 -3.11699 0.00084 0.00000 0.02855 0.02757 -3.08942 D19 -0.00197 -0.00051 0.00000 -0.02435 -0.02427 -0.02623 D20 0.05931 0.00071 0.00000 0.01918 0.01836 0.07768 D21 -3.10884 -0.00064 0.00000 -0.03372 -0.03348 3.14087 D22 -2.36759 -0.00005 0.00000 -0.10598 -0.10606 -2.47364 D23 1.21794 -0.00165 0.00000 -0.08995 -0.09005 1.12790 D24 -0.23284 0.00016 0.00000 -0.10251 -0.10243 -0.33527 D25 0.80080 0.00137 0.00000 -0.05208 -0.05210 0.74870 D26 -1.89686 -0.00022 0.00000 -0.03605 -0.03608 -1.93294 D27 2.93555 0.00158 0.00000 -0.04861 -0.04847 2.88708 D28 -0.01303 0.00073 0.00000 0.02768 0.02768 0.01465 D29 3.13301 0.00079 0.00000 0.03070 0.03087 -3.11930 D30 3.10344 -0.00067 0.00000 -0.02330 -0.02423 3.07921 D31 -0.03370 -0.00061 0.00000 -0.02028 -0.02104 -0.05473 D32 0.44012 0.00066 0.00000 0.10898 0.10882 0.54894 D33 -2.74668 0.00002 0.00000 0.04742 0.04756 -2.69911 D34 3.13333 0.00205 0.00000 0.08909 0.08892 -3.06093 D35 -0.05347 0.00141 0.00000 0.02754 0.02767 -0.02580 D36 -1.61053 -0.00003 0.00000 0.09597 0.09585 -1.51467 D37 1.48586 -0.00067 0.00000 0.03442 0.03460 1.52046 D38 -2.80303 -0.00405 0.00000 0.08233 0.08243 -2.72060 D39 -0.51148 0.00384 0.00000 0.10977 0.10979 -0.40169 D40 -2.89372 -0.00013 0.00000 0.04415 0.04377 -2.84994 D41 0.29400 0.00038 0.00000 0.08037 0.08034 0.37434 D42 0.29242 0.00051 0.00000 0.10536 0.10540 0.39782 D43 -2.80304 0.00102 0.00000 0.14158 0.14196 -2.66108 D44 -3.13671 0.00005 0.00000 0.03954 0.03901 -3.09770 D45 0.01607 0.00016 0.00000 0.03739 0.03692 0.05299 D46 -0.03849 -0.00016 0.00000 0.00670 0.00680 -0.03168 D47 3.11430 -0.00005 0.00000 0.00455 0.00472 3.11902 D48 3.12973 -0.00042 0.00000 -0.04711 -0.04739 3.08235 D49 0.01551 -0.00037 0.00000 -0.06324 -0.06353 -0.04803 D50 0.03345 0.00009 0.00000 -0.01165 -0.01166 0.02179 D51 -3.08078 0.00015 0.00000 -0.02778 -0.02781 -3.10859 D52 0.01465 0.00014 0.00000 0.00329 0.00316 0.01781 D53 -3.12441 0.00009 0.00000 -0.00078 -0.00081 -3.12521 D54 -3.13820 0.00003 0.00000 0.00548 0.00528 -3.13292 D55 0.00593 -0.00002 0.00000 0.00140 0.00131 0.00724 D56 0.01552 0.00004 0.00000 -0.00846 -0.00843 0.00709 D57 3.14130 0.00001 0.00000 -0.00491 -0.00487 3.13643 D58 -3.12857 0.00009 0.00000 -0.00445 -0.00452 -3.13309 D59 -0.00279 0.00006 0.00000 -0.00090 -0.00095 -0.00374 D60 -0.02035 -0.00009 0.00000 0.00370 0.00375 -0.01660 D61 3.10336 -0.00004 0.00000 0.01029 0.01027 3.11363 D62 3.13706 -0.00006 0.00000 0.00014 0.00018 3.13724 D63 -0.02242 -0.00001 0.00000 0.00673 0.00670 -0.01571 D64 0.00553 -0.00001 0.00000 -0.00357 -0.00359 0.00194 D65 -3.13624 -0.00007 0.00000 -0.00399 -0.00401 -3.14025 D66 3.13142 -0.00004 0.00000 -0.00016 -0.00014 3.13129 D67 -0.01035 -0.00011 0.00000 -0.00058 -0.00056 -0.01091 D68 -0.00494 -0.00002 0.00000 0.00638 0.00639 0.00145 D69 3.10921 -0.00004 0.00000 0.02293 0.02273 3.13194 D70 -3.12842 -0.00007 0.00000 -0.00031 -0.00023 -3.12864 D71 -0.01427 -0.00008 0.00000 0.01624 0.01611 0.00185 D72 1.62992 -0.00004 0.00000 -0.08943 -0.08922 1.54070 D73 0.01872 -0.00048 0.00000 -0.01193 -0.01214 0.00658 D74 -3.13425 -0.00014 0.00000 -0.00283 -0.00284 -3.13709 D75 -3.12732 -0.00054 0.00000 -0.01493 -0.01532 3.14055 D76 0.00290 -0.00020 0.00000 -0.00584 -0.00603 -0.00313 Item Value Threshold Converged? Maximum Force 0.011977 0.000450 NO RMS Force 0.001933 0.000300 NO Maximum Displacement 1.010551 0.001800 NO RMS Displacement 0.222502 0.001200 NO Predicted change in Energy=-1.543801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052561 0.146095 0.902236 2 8 0 -0.182805 -0.809640 1.509079 3 6 0 1.003706 -0.370246 2.021511 4 6 0 1.442359 0.953298 1.985743 5 6 0 2.677541 1.286519 2.539110 6 6 0 3.509694 0.326598 3.118053 7 6 0 4.797606 0.686272 3.767079 8 6 0 5.954995 -0.058148 3.692495 9 6 0 6.420707 -0.890283 2.624086 10 6 0 7.449015 -1.837553 2.897600 11 6 0 7.989307 -2.639306 1.922118 12 6 0 7.536419 -2.517378 0.599759 13 6 0 6.546089 -1.576705 0.281666 14 6 0 6.003344 -0.786229 1.267268 15 1 0 5.248678 -0.063560 0.993419 16 1 0 6.223787 -1.473749 -0.744643 17 7 0 8.092754 -3.338230 -0.422306 18 8 0 8.978869 -4.159751 -0.121929 19 8 0 7.679157 -3.214680 -1.590126 20 1 0 8.758128 -3.360363 2.159652 21 1 0 7.810128 -1.932343 3.915036 22 1 0 6.650711 0.072464 4.515429 23 1 0 4.687777 1.305216 4.647803 24 6 0 3.040864 -0.997265 3.153369 25 6 0 1.811573 -1.342434 2.620546 26 1 0 1.459575 -2.366509 2.657828 27 1 0 3.650102 -1.765034 3.613428 28 1 0 3.029410 2.308036 2.507970 29 1 0 0.838099 1.728204 1.534832 30 1 0 -1.925654 -0.412958 0.574289 31 1 0 -1.358259 0.912546 1.618746 32 1 0 -0.577845 0.619806 0.039382 33 8 0 5.147567 2.722019 2.844804 34 1 0 6.091489 2.610778 3.010090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427643 0.000000 3 C 2.397419 1.365087 0.000000 4 C 2.837286 2.444652 1.394800 0.000000 5 C 4.230082 3.692754 2.411329 1.393889 0.000000 6 C 5.075096 4.185020 2.822761 2.439006 1.396102 7 C 6.536327 5.669287 4.307774 3.808168 2.522475 8 C 7.545404 6.557793 5.234966 4.929494 3.725605 9 C 7.738772 6.697471 5.475166 5.346982 4.330933 10 C 8.955062 7.824913 6.668023 6.685824 5.714482 11 C 9.515987 8.384611 7.345553 7.468158 6.633826 12 C 8.997565 7.957994 7.021959 7.148714 6.468339 13 C 7.816178 6.882801 5.933011 5.945826 5.315992 14 C 7.126590 6.190918 5.073294 4.934039 4.120052 15 H 6.305385 5.506682 4.378449 4.062852 3.289775 16 H 7.634223 6.823836 6.009873 6.017276 5.565786 17 N 9.875815 8.866166 8.064476 8.273068 7.712510 18 O 10.964434 9.890384 9.086138 9.347969 8.743553 19 O 9.682437 8.786338 8.105329 8.310025 7.894779 20 H 10.494092 9.320392 8.312096 8.494609 7.662313 21 H 9.588751 8.422356 7.235535 7.252419 6.212704 22 H 8.508877 7.517525 6.189046 5.856800 4.600635 23 H 6.951570 6.168207 4.824621 4.212262 2.913415 24 C 4.809470 3.623663 2.413352 2.779076 2.392695 25 C 3.656716 2.344520 1.398800 2.410328 2.769102 26 H 3.963094 2.537889 2.144244 3.387199 3.852551 27 H 5.754825 4.475739 3.388664 3.861711 3.378167 28 H 4.890282 4.586503 3.393128 2.150991 1.080868 29 H 2.545161 2.735611 2.160504 1.081171 2.141777 30 H 1.087373 2.017104 3.267632 3.899021 5.285655 31 H 1.092833 2.087976 2.717840 2.824856 4.156274 32 H 1.092829 2.087913 2.722194 2.825024 4.158207 33 O 6.989317 6.532201 5.235600 4.194630 2.873175 34 H 7.845710 7.301991 5.979075 5.040926 3.691954 6 7 8 9 10 6 C 0.000000 7 C 1.486377 0.000000 8 C 2.541163 1.378141 0.000000 9 C 3.193555 2.535037 1.432073 0.000000 10 C 4.500044 3.762400 2.455654 1.424622 0.000000 11 C 5.503979 4.964907 3.732966 2.452009 1.373422 12 C 5.535749 5.272228 4.256023 2.826686 2.397890 13 C 4.570267 4.508476 3.780101 2.444142 2.779645 14 C 3.298800 3.141833 2.532621 1.423368 2.419345 15 H 2.773149 2.908419 2.789970 2.171682 3.407997 16 H 5.052521 5.201473 4.665230 3.424551 3.859983 17 N 6.853433 6.678739 5.679836 4.250729 3.699758 18 O 7.780532 7.489411 6.365280 4.977370 4.104949 19 O 7.217480 7.226368 6.390815 4.974546 4.699907 20 H 6.485235 5.885984 4.594756 3.432278 2.139461 21 H 4.922573 3.994286 2.646440 2.164008 1.083773 22 H 3.447206 2.090642 1.085495 2.134704 2.627323 23 H 2.164650 1.082049 2.092180 3.452345 4.534826 24 C 1.404871 2.509398 3.108820 3.422707 4.494808 25 C 2.432447 3.787688 4.468380 4.631260 5.665920 26 H 3.415790 4.657506 5.158281 5.176216 6.017530 27 H 2.154074 2.710954 2.869189 3.069241 3.866447 28 H 2.128137 2.709611 3.944741 4.663005 6.072119 29 H 3.407126 4.663287 5.833455 6.261666 7.633870 30 H 6.046543 7.523592 8.482554 8.607627 9.762769 31 H 5.127204 6.523895 7.663313 8.048181 9.314858 32 H 5.125637 6.541836 7.515508 7.611885 8.867835 33 O 2.914675 2.262152 3.016596 3.836447 5.107754 34 H 3.448884 2.439445 2.758165 3.537628 4.652224 11 12 13 14 15 11 C 0.000000 12 C 1.403071 0.000000 13 C 2.429626 1.402428 0.000000 14 C 2.794061 2.406816 1.375076 0.000000 15 H 3.874017 3.377862 2.116477 1.080169 0.000000 16 H 3.403998 2.149321 1.080643 2.137537 2.441379 17 N 2.448575 1.424052 2.447595 3.705807 4.562512 18 O 2.732968 2.301930 3.571195 4.707894 5.651293 19 O 3.572549 2.302650 2.733205 4.107362 4.744627 20 H 1.080477 2.153245 3.406081 3.874449 4.954317 21 H 2.122174 3.377610 3.863373 3.404222 4.311523 22 H 3.983817 4.777472 4.544827 3.421548 3.793251 23 H 5.821401 6.254091 5.551751 4.187228 3.942421 24 C 5.357180 5.389035 4.568264 3.518268 3.226707 25 C 6.350912 6.183684 5.285914 4.439783 4.012076 26 H 6.576708 6.417667 5.669441 5.007672 4.736151 27 H 4.738522 4.975107 4.418467 3.464142 3.509260 28 H 7.029936 6.873065 5.693388 4.467449 3.583780 29 H 8.388380 7.985413 6.713717 5.750975 4.791320 30 H 10.250840 9.693300 8.556305 7.967971 7.195052 31 H 10.004233 9.587388 8.394216 7.563238 6.707863 32 H 9.357489 8.717639 7.458806 6.840810 5.943529 33 O 6.137642 6.180463 5.196592 3.940657 3.346237 34 H 5.687599 5.847692 5.018563 3.819013 3.453894 16 17 18 19 20 16 H 0.000000 17 N 2.659554 0.000000 18 O 3.897802 1.245120 0.000000 19 O 2.421525 1.245042 2.176698 0.000000 20 H 4.291518 2.666406 2.427624 3.904643 0.000000 21 H 4.943622 4.568253 4.756510 5.654056 2.453430 22 H 5.499218 6.171997 6.696048 7.010051 4.666390 23 H 6.257831 7.672123 8.427910 8.263750 6.672801 24 C 5.054952 6.617187 7.482567 6.995101 6.265685 25 C 5.550619 7.259159 8.174875 7.460804 7.248385 26 H 5.922123 7.377704 8.214776 7.579426 7.382736 27 H 5.069664 6.204777 6.934214 6.738823 5.545311 28 H 5.923296 8.130454 9.173042 8.301501 8.066615 29 H 6.667394 9.062514 10.182583 8.999863 9.434552 30 H 8.323355 10.484222 11.551268 10.236538 11.195703 31 H 8.292613 10.562037 11.645358 10.440581 10.995072 32 H 7.159599 9.542457 10.686485 9.248603 10.368108 33 O 5.625554 7.488308 8.416599 7.830833 7.106403 34 H 5.549675 7.153818 7.999161 7.590694 6.594599 21 22 23 24 25 21 H 0.000000 22 H 2.392482 0.000000 23 H 4.557171 2.321703 0.000000 24 C 4.919389 4.003813 3.201105 0.000000 25 C 6.164930 5.386072 4.403677 1.383546 0.000000 26 H 6.488343 6.028860 5.278528 2.149619 1.083523 27 H 4.174300 3.632308 3.401931 1.082725 2.131805 28 H 6.543387 4.705475 2.886991 3.367742 3.849900 29 H 8.226431 6.738834 4.968856 3.860054 3.399301 30 H 10.404546 9.451044 7.955068 5.626666 4.360958 31 H 9.870444 8.558043 6.773768 5.035348 4.017010 32 H 9.586044 8.519776 7.030939 5.040524 4.027668 33 O 5.467880 3.474272 2.338705 4.285614 5.262977 34 H 4.940910 3.003633 2.521310 4.727031 5.839291 26 27 28 29 30 26 H 0.000000 27 H 2.464417 0.000000 28 H 4.933377 4.265817 0.000000 29 H 4.291157 4.942735 2.466788 0.000000 30 H 4.429139 6.492574 5.974578 3.625679 0.000000 31 H 4.446581 6.019291 4.689323 2.344425 1.780390 32 H 4.463789 6.028001 4.685758 2.338763 1.780257 33 O 6.287238 4.792372 2.184360 4.612506 8.063112 34 H 6.808238 5.046991 3.117709 5.527516 8.907900 31 32 33 34 31 H 0.000000 32 H 1.785814 0.000000 33 O 6.863176 6.713422 0.000000 34 H 7.766504 7.567635 0.964719 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.367874 -2.400210 0.450414 2 8 0 4.333781 -2.187675 -0.510650 3 6 0 3.556244 -1.072417 -0.387786 4 6 0 3.687401 -0.120673 0.623376 5 6 0 2.832332 0.979793 0.650913 6 6 0 1.824376 1.154856 -0.299076 7 6 0 0.952563 2.358632 -0.312492 8 6 0 -0.394256 2.355614 -0.604626 9 6 0 -1.363751 1.329760 -0.362686 10 6 0 -2.604769 1.387818 -1.059860 11 6 0 -3.609506 0.475047 -0.850953 12 6 0 -3.429168 -0.544870 0.095544 13 6 0 -2.233894 -0.621071 0.825144 14 6 0 -1.229397 0.290819 0.600915 15 1 0 -0.322705 0.214826 1.183065 16 1 0 -2.116658 -1.395275 1.569895 17 7 0 -4.465486 -1.493929 0.326311 18 8 0 -5.523651 -1.402990 -0.323567 19 8 0 -4.287693 -2.390979 1.171191 20 1 0 -4.535680 0.533296 -1.404341 21 1 0 -2.755214 2.177349 -1.786890 22 1 0 -0.793259 3.289427 -0.988148 23 1 0 1.480231 3.280778 -0.517535 24 6 0 1.719939 0.189789 -1.314657 25 6 0 2.569202 -0.901316 -1.364061 26 1 0 2.480947 -1.636528 -2.155071 27 1 0 0.963429 0.303826 -2.080805 28 1 0 2.920944 1.717604 1.435807 29 1 0 4.444213 -0.222109 1.388802 30 1 0 5.855739 -3.328070 0.161551 31 1 0 6.095608 -1.585090 0.434072 32 1 0 4.955801 -2.503204 1.457322 33 8 0 1.265278 3.094120 1.803778 34 1 0 0.412136 3.541438 1.751436 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5206241 0.1594765 0.1358655 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1420.6782206018 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.45D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.00D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999945 0.006026 0.007134 -0.004687 Ang= 1.20 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= 20908800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2297. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1614 941. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 30. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2420 374. Error on total polarization charges = 0.02558 SCF Done: E(RB3LYP) = -935.939960143 A.U. after 15 cycles NFock= 15 Conv=0.47D-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 0.000178692 -0.000142790 0.000067291 2 8 -0.000751580 -0.000059699 -0.000156346 3 6 0.000696501 -0.000795636 0.000652069 4 6 0.000317095 -0.000092864 0.000931361 5 6 -0.001504527 0.000611012 0.000321349 6 6 0.000196076 0.003194286 -0.003935933 7 6 -0.000271345 -0.005610180 0.001387113 8 6 -0.004741875 0.005465964 0.000452827 9 6 0.005085288 -0.003289391 -0.001426333 10 6 -0.000393428 0.001963632 -0.000040799 11 6 0.000196083 -0.000259896 -0.000948021 12 6 -0.000417240 0.000937553 0.001141028 13 6 -0.000041797 -0.000975493 -0.000418650 14 6 -0.003028609 -0.001577322 0.003378576 15 1 -0.000360497 0.000660691 0.000641956 16 1 -0.000021007 0.000074457 0.000005790 17 7 0.000822619 -0.001134493 -0.001415816 18 8 -0.000754469 0.000784696 -0.000001754 19 8 0.000208842 0.000037545 0.001047503 20 1 -0.000021463 -0.000078622 -0.000051642 21 1 -0.000108450 0.000098803 0.000086334 22 1 0.001133758 -0.001511574 0.000140797 23 1 0.001170873 -0.000385185 -0.000079522 24 6 0.002927819 0.000831211 -0.000348073 25 6 -0.001685795 -0.000125163 -0.001228677 26 1 0.000018487 -0.000025960 -0.000018252 27 1 0.000185839 -0.000216710 0.000207607 28 1 0.000298315 -0.000515893 -0.000647084 29 1 0.000130113 0.000079404 -0.000025534 30 1 -0.000015096 0.000005292 -0.000017983 31 1 -0.000024007 0.000023501 0.000006518 32 1 -0.000021769 0.000019340 -0.000030233 33 8 0.000778636 0.001597035 0.000330611 34 1 -0.000182082 0.000412446 -0.000008078 ------------------------------------------------------------------- Cartesian Forces: Max 0.005610180 RMS 0.001463796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004199823 RMS 0.001048511 Search for a saddle point. Step number 22 out of a maximum of 178 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 --- -0.03412 -0.00293 0.00274 0.00397 0.00633 Eigenvalues --- 0.00846 0.01273 0.01434 0.01569 0.01702 Eigenvalues --- 0.01738 0.01779 0.01797 0.01952 0.01989 Eigenvalues --- 0.02209 0.02248 0.02329 0.02343 0.02466 Eigenvalues --- 0.02543 0.02590 0.02779 0.02816 0.02958 Eigenvalues --- 0.03082 0.03255 0.03831 0.06045 0.08520 Eigenvalues --- 0.08550 0.08588 0.08927 0.10668 0.10904 Eigenvalues --- 0.10924 0.11147 0.11253 0.11404 0.11747 Eigenvalues --- 0.11834 0.12446 0.12553 0.12755 0.14671 Eigenvalues --- 0.17132 0.17445 0.17622 0.17856 0.18272 Eigenvalues --- 0.18520 0.19102 0.19603 0.19962 0.21862 Eigenvalues --- 0.21971 0.22917 0.24543 0.25432 0.26313 Eigenvalues --- 0.27684 0.31343 0.31982 0.32121 0.32882 Eigenvalues --- 0.33091 0.33833 0.34160 0.34736 0.35188 Eigenvalues --- 0.35311 0.35385 0.35513 0.35589 0.35857 Eigenvalues --- 0.36095 0.36480 0.36744 0.37143 0.38206 Eigenvalues --- 0.39048 0.40225 0.40750 0.42652 0.43691 Eigenvalues --- 0.44122 0.44833 0.46095 0.46397 0.48494 Eigenvalues --- 0.48519 0.51857 0.51886 0.52122 0.64417 Eigenvalues --- 2.80890 Eigenvectors required to have negative eigenvalues: R16 R32 D34 D23 D35 1 0.82579 0.34207 0.17324 -0.16925 0.16488 D26 R14 A55 D39 D37 1 -0.15285 -0.09794 -0.09122 0.08640 -0.07857 RFO step: Lambda0=1.325491476D-04 Lambda=-2.92897160D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18500917 RMS(Int)= 0.01170436 Iteration 2 RMS(Cart)= 0.03643069 RMS(Int)= 0.00041069 Iteration 3 RMS(Cart)= 0.00068429 RMS(Int)= 0.00012775 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00012775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69785 -0.00015 0.00000 -0.00103 -0.00103 2.69683 R2 2.05484 0.00001 0.00000 0.00014 0.00014 2.05498 R3 2.06515 0.00003 0.00000 0.00020 0.00020 2.06535 R4 2.06515 0.00002 0.00000 0.00028 0.00028 2.06543 R5 2.57964 0.00065 0.00000 0.00271 0.00271 2.58235 R6 2.63579 0.00057 0.00000 -0.00177 -0.00181 2.63398 R7 2.64335 -0.00089 0.00000 -0.00044 -0.00048 2.64287 R8 2.63407 -0.00023 0.00000 0.00320 0.00321 2.63727 R9 2.04312 -0.00001 0.00000 0.00018 0.00018 2.04330 R10 2.63825 0.00024 0.00000 -0.00507 -0.00503 2.63322 R11 2.04255 -0.00037 0.00000 0.00006 0.00006 2.04260 R12 2.80885 0.00033 0.00000 0.01089 0.01089 2.81974 R13 2.65482 -0.00065 0.00000 -0.00132 -0.00128 2.65354 R14 2.60431 -0.00284 0.00000 -0.00706 -0.00706 2.59725 R15 2.04478 -0.00034 0.00000 0.00060 0.00063 2.04540 R16 4.27485 0.00194 0.00000 0.02726 0.02723 4.30208 R17 2.70623 0.00051 0.00000 0.00319 0.00319 2.70942 R18 2.05129 0.00065 0.00000 0.00087 0.00087 2.05216 R19 2.69215 -0.00174 0.00000 -0.00364 -0.00363 2.68852 R20 2.68978 -0.00288 0.00000 -0.00241 -0.00239 2.68739 R21 2.59539 0.00052 0.00000 0.00128 0.00128 2.59668 R22 2.04803 0.00003 0.00000 -0.00005 -0.00005 2.04799 R23 2.65142 -0.00030 0.00000 -0.00176 -0.00178 2.64964 R24 2.04181 0.00003 0.00000 -0.00002 -0.00002 2.04178 R25 2.65020 -0.00018 0.00000 -0.00114 -0.00116 2.64904 R26 2.69107 0.00056 0.00000 0.00445 0.00445 2.69551 R27 2.59852 0.00029 0.00000 0.00119 0.00119 2.59971 R28 2.04212 0.00001 0.00000 -0.00002 -0.00002 2.04210 R29 2.04122 0.00053 0.00000 -0.00087 -0.00087 2.04036 R30 2.35294 -0.00106 0.00000 -0.00213 -0.00213 2.35081 R31 2.35279 -0.00105 0.00000 -0.00210 -0.00210 2.35069 R32 4.41951 -0.00019 0.00000 0.03496 0.03498 4.45449 R33 2.61452 0.00144 0.00000 0.00148 0.00148 2.61600 R34 2.04605 0.00035 0.00000 0.00117 0.00117 2.04722 R35 2.04756 0.00002 0.00000 0.00006 0.00006 2.04762 R36 1.82306 -0.00023 0.00000 -0.00004 -0.00004 1.82302 A1 1.84750 0.00001 0.00000 0.00039 0.00039 1.84789 A2 1.94039 0.00002 0.00000 0.00065 0.00065 1.94104 A3 1.94031 0.00005 0.00000 0.00031 0.00031 1.94062 A4 1.91104 -0.00002 0.00000 -0.00054 -0.00054 1.91050 A5 1.91083 -0.00003 0.00000 -0.00028 -0.00028 1.91055 A6 1.91258 -0.00002 0.00000 -0.00053 -0.00053 1.91205 A7 2.06418 -0.00001 0.00000 -0.00102 -0.00102 2.06316 A8 2.17628 0.00000 0.00000 0.00057 0.00059 2.17687 A9 2.02532 0.00008 0.00000 -0.00035 -0.00033 2.02499 A10 2.08158 -0.00009 0.00000 -0.00022 -0.00026 2.08132 A11 2.08903 0.00052 0.00000 0.00205 0.00206 2.09110 A12 2.11185 -0.00012 0.00000 0.00002 0.00001 2.11186 A13 2.08230 -0.00040 0.00000 -0.00207 -0.00207 2.08023 A14 2.12757 -0.00047 0.00000 -0.00357 -0.00351 2.12406 A15 2.09783 0.00034 0.00000 0.00318 0.00311 2.10094 A16 2.05751 0.00014 0.00000 0.00067 0.00061 2.05811 A17 2.13077 0.00316 0.00000 0.01710 0.01674 2.14751 A18 2.04816 0.00019 0.00000 0.00388 0.00371 2.05186 A19 2.10158 -0.00336 0.00000 -0.01785 -0.01824 2.08334 A20 2.18138 -0.00089 0.00000 0.00404 0.00400 2.18538 A21 1.98873 0.00192 0.00000 0.00309 0.00301 1.99175 A22 1.74547 -0.00026 0.00000 -0.01253 -0.01251 1.73296 A23 2.02447 -0.00073 0.00000 -0.00303 -0.00297 2.02150 A24 1.91146 0.00079 0.00000 -0.00073 -0.00073 1.91073 A25 2.24895 -0.00207 0.00000 0.00920 0.00880 2.25775 A26 2.01776 0.00240 0.00000 0.00126 0.00086 2.01862 A27 2.01207 -0.00026 0.00000 -0.00587 -0.00628 2.00579 A28 2.06902 0.00259 0.00000 -0.00308 -0.00324 2.06578 A29 2.18137 -0.00420 0.00000 0.00110 0.00094 2.18231 A30 2.03004 0.00168 0.00000 0.00410 0.00402 2.03406 A31 2.13619 -0.00085 0.00000 -0.00196 -0.00193 2.13426 A32 2.07020 0.00026 0.00000 0.00053 0.00052 2.07072 A33 2.07676 0.00059 0.00000 0.00143 0.00141 2.07817 A34 2.08482 -0.00030 0.00000 -0.00118 -0.00119 2.08364 A35 2.10988 0.00023 0.00000 0.00090 0.00091 2.11079 A36 2.08848 0.00008 0.00000 0.00028 0.00028 2.08876 A37 2.09439 0.00030 0.00000 0.00234 0.00231 2.09670 A38 2.09467 -0.00028 0.00000 -0.00128 -0.00127 2.09340 A39 2.09407 -0.00002 0.00000 -0.00108 -0.00107 2.09300 A40 2.09640 -0.00058 0.00000 -0.00115 -0.00115 2.09525 A41 2.08280 0.00036 0.00000 0.00041 0.00041 2.08321 A42 2.10393 0.00022 0.00000 0.00073 0.00073 2.10466 A43 2.12409 -0.00024 0.00000 -0.00238 -0.00236 2.12172 A44 2.08914 -0.00073 0.00000 0.00035 0.00032 2.08946 A45 2.06991 0.00097 0.00000 0.00195 0.00192 2.07183 A46 2.07739 -0.00025 0.00000 -0.00077 -0.00077 2.07662 A47 2.07856 -0.00012 0.00000 -0.00096 -0.00096 2.07760 A48 2.12724 0.00037 0.00000 0.00173 0.00173 2.12897 A49 2.11990 0.00017 0.00000 -0.00090 -0.00083 2.11907 A50 2.08417 -0.00011 0.00000 0.00175 0.00170 2.08587 A51 2.07908 -0.00006 0.00000 -0.00080 -0.00085 2.07824 A52 2.09981 -0.00032 0.00000 -0.00100 -0.00101 2.09880 A53 2.07601 0.00018 0.00000 0.00123 0.00123 2.07724 A54 2.10736 0.00014 0.00000 -0.00024 -0.00025 2.10711 A55 1.54854 0.00031 0.00000 0.01015 0.00944 1.55798 A56 1.56122 -0.00023 0.00000 -0.09388 -0.09332 1.46790 D1 -3.13613 0.00000 0.00000 -0.00571 -0.00571 3.14135 D2 -1.06234 -0.00001 0.00000 -0.00578 -0.00578 -1.06811 D3 1.07356 0.00001 0.00000 -0.00578 -0.00578 1.06778 D4 -0.01165 -0.00002 0.00000 0.01559 0.01559 0.00394 D5 3.12747 0.00006 0.00000 0.01660 0.01659 -3.13912 D6 -3.13856 -0.00002 0.00000 -0.00459 -0.00455 3.14008 D7 0.00358 -0.00015 0.00000 -0.00356 -0.00360 -0.00002 D8 0.00558 -0.00009 0.00000 -0.00563 -0.00559 -0.00000 D9 -3.13547 -0.00022 0.00000 -0.00460 -0.00464 -3.14010 D10 3.12706 0.00019 0.00000 0.00314 0.00317 3.13024 D11 -0.01249 0.00002 0.00000 0.01011 0.01006 -0.00243 D12 -0.01686 0.00025 0.00000 0.00409 0.00412 -0.01274 D13 3.12677 0.00009 0.00000 0.01106 0.01101 3.13778 D14 0.01647 -0.00026 0.00000 -0.00212 -0.00220 0.01427 D15 3.13198 -0.00025 0.00000 0.01085 0.01070 -3.14051 D16 -3.12566 -0.00013 0.00000 -0.00313 -0.00313 -3.12878 D17 -0.01015 -0.00012 0.00000 0.00984 0.00976 -0.00039 D18 -3.08942 0.00066 0.00000 -0.03371 -0.03418 -3.12360 D19 -0.02623 0.00043 0.00000 0.01099 0.01105 -0.01519 D20 0.07768 0.00064 0.00000 -0.04643 -0.04681 0.03087 D21 3.14087 0.00042 0.00000 -0.00172 -0.00158 3.13929 D22 -2.47364 -0.00068 0.00000 0.27100 0.27099 -2.20265 D23 1.12790 -0.00130 0.00000 0.26182 0.26176 1.38965 D24 -0.33527 -0.00042 0.00000 0.26083 0.26082 -0.07445 D25 0.74870 -0.00062 0.00000 0.22394 0.22399 0.97269 D26 -1.93294 -0.00124 0.00000 0.21475 0.21475 -1.71819 D27 2.88708 -0.00036 0.00000 0.21377 0.21381 3.10089 D28 0.01465 -0.00026 0.00000 -0.01251 -0.01249 0.00215 D29 -3.11930 -0.00012 0.00000 -0.01999 -0.01990 -3.13920 D30 3.07921 -0.00018 0.00000 0.03304 0.03262 3.11183 D31 -0.05473 -0.00003 0.00000 0.02556 0.02521 -0.02952 D32 0.54894 -0.00317 0.00000 -0.10829 -0.10833 0.44061 D33 -2.69911 -0.00240 0.00000 -0.05348 -0.05343 -2.75254 D34 -3.06093 -0.00193 0.00000 -0.09747 -0.09752 3.12473 D35 -0.02580 -0.00115 0.00000 -0.04265 -0.04262 -0.06843 D36 -1.51467 -0.00288 0.00000 -0.09257 -0.09261 -1.60728 D37 1.52046 -0.00211 0.00000 -0.03776 -0.03771 1.48275 D38 -2.72060 0.00078 0.00000 -0.22029 -0.22024 -2.94085 D39 -0.40169 -0.00001 0.00000 -0.22396 -0.22386 -0.62555 D40 -2.84994 -0.00200 0.00000 -0.06043 -0.06051 -2.91046 D41 0.37434 -0.00319 0.00000 -0.09247 -0.09250 0.28185 D42 0.39782 -0.00290 0.00000 -0.11546 -0.11544 0.28238 D43 -2.66108 -0.00410 0.00000 -0.14750 -0.14742 -2.80850 D44 -3.09770 -0.00038 0.00000 -0.03683 -0.03682 -3.13452 D45 0.05299 -0.00048 0.00000 -0.03642 -0.03641 0.01658 D46 -0.03168 0.00043 0.00000 -0.00766 -0.00766 -0.03934 D47 3.11902 0.00033 0.00000 -0.00725 -0.00725 3.11176 D48 3.08235 0.00090 0.00000 0.04258 0.04263 3.12497 D49 -0.04803 0.00082 0.00000 0.05172 0.05177 0.00374 D50 0.02179 -0.00031 0.00000 0.01149 0.01147 0.03326 D51 -3.10859 -0.00040 0.00000 0.02063 0.02062 -3.08797 D52 0.01781 -0.00026 0.00000 -0.00161 -0.00161 0.01620 D53 -3.12521 -0.00014 0.00000 -0.00135 -0.00136 -3.12657 D54 -3.13292 -0.00015 0.00000 -0.00203 -0.00202 -3.13494 D55 0.00724 -0.00004 0.00000 -0.00177 -0.00177 0.00547 D56 0.00709 -0.00008 0.00000 0.00748 0.00747 0.01457 D57 3.13643 0.00002 0.00000 0.00513 0.00513 3.14156 D58 -3.13309 -0.00020 0.00000 0.00723 0.00722 -3.12586 D59 -0.00374 -0.00009 0.00000 0.00488 0.00488 0.00113 D60 -0.01660 0.00019 0.00000 -0.00373 -0.00373 -0.02032 D61 3.11363 0.00014 0.00000 -0.00518 -0.00517 3.10846 D62 3.13724 0.00008 0.00000 -0.00138 -0.00138 3.13586 D63 -0.01571 0.00004 0.00000 -0.00283 -0.00282 -0.01854 D64 0.00194 -0.00007 0.00000 0.00373 0.00372 0.00567 D65 -3.14025 -0.00007 0.00000 0.00340 0.00339 -3.13686 D66 3.13129 0.00004 0.00000 0.00140 0.00141 3.13269 D67 -0.01091 0.00004 0.00000 0.00107 0.00108 -0.00983 D68 0.00145 0.00004 0.00000 -0.00604 -0.00602 -0.00457 D69 3.13194 0.00011 0.00000 -0.01509 -0.01508 3.11686 D70 -3.12864 0.00008 0.00000 -0.00456 -0.00455 -3.13319 D71 0.00185 0.00015 0.00000 -0.01362 -0.01361 -0.01176 D72 1.54070 0.00112 0.00000 0.20528 0.20573 1.74642 D73 0.00658 -0.00007 0.00000 0.00525 0.00516 0.01174 D74 -3.13709 0.00010 0.00000 -0.00184 -0.00184 -3.13894 D75 3.14055 -0.00021 0.00000 0.01273 0.01255 -3.13009 D76 -0.00313 -0.00004 0.00000 0.00563 0.00555 0.00242 Item Value Threshold Converged? Maximum Force 0.004200 0.000450 NO RMS Force 0.001049 0.000300 NO Maximum Displacement 0.836269 0.001800 NO RMS Displacement 0.211353 0.001200 NO Predicted change in Energy=-1.715059D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.888069 0.106756 0.712630 2 8 0 -0.128955 -0.809509 1.500551 3 6 0 1.052567 -0.377713 2.034351 4 6 0 1.576718 0.903389 1.870516 5 6 0 2.794990 1.235783 2.464642 6 6 0 3.521487 0.311095 3.212196 7 6 0 4.815273 0.640324 3.878688 8 6 0 5.989222 -0.056141 3.718136 9 6 0 6.422277 -0.866889 2.617759 10 6 0 7.551000 -1.712579 2.804510 11 6 0 8.039462 -2.516522 1.802894 12 6 0 7.423920 -2.497018 0.543251 13 6 0 6.331624 -1.650810 0.306818 14 6 0 5.845621 -0.854492 1.317878 15 1 0 5.018307 -0.193978 1.105635 16 1 0 5.886191 -1.623082 -0.677350 17 7 0 7.921172 -3.326683 -0.505093 18 8 0 8.897331 -4.063856 -0.278791 19 8 0 7.365446 -3.292263 -1.617455 20 1 0 8.890006 -3.160828 1.972751 21 1 0 8.034505 -1.727053 3.774315 22 1 0 6.714930 0.054679 4.518367 23 1 0 4.707635 1.173615 4.814403 24 6 0 2.974863 -0.973155 3.366014 25 6 0 1.760317 -1.313452 2.795543 26 1 0 1.347616 -2.307143 2.923405 27 1 0 3.512092 -1.716214 3.942972 28 1 0 3.209368 2.226827 2.344363 29 1 0 1.052710 1.649336 1.289035 30 1 0 -1.773992 -0.437624 0.394301 31 1 0 -1.187735 0.978882 1.299238 32 1 0 -0.325504 0.432617 -0.165971 33 8 0 5.086811 2.770319 3.122297 34 1 0 5.993122 2.758873 3.452625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427100 0.000000 3 C 2.397441 1.366523 0.000000 4 C 2.837340 2.445447 1.393843 0.000000 5 C 4.231923 3.696234 2.413412 1.395585 0.000000 6 C 5.072846 4.184640 2.820876 2.435784 1.393442 7 C 6.544978 5.674764 4.312301 3.819712 2.536857 8 C 7.507112 6.551133 5.225811 4.878995 3.666529 9 C 7.616998 6.646058 5.423416 5.212647 4.195460 10 C 8.882782 7.842037 6.678670 6.588450 5.606066 11 C 9.368622 8.350350 7.310594 7.312142 6.482452 12 C 8.711916 7.798079 6.878152 6.893052 6.249203 13 C 7.441619 6.623585 5.698560 5.619450 5.049397 14 C 6.828828 5.977537 4.869704 4.649632 3.871778 15 H 5.927070 5.198956 4.077176 3.692396 2.972247 16 H 7.128463 6.448809 5.680510 5.607694 5.253641 17 N 9.532789 8.669678 7.894487 7.986809 7.477510 18 O 10.683209 9.758620 8.970986 9.104088 8.535289 19 O 9.225136 8.488349 7.853835 7.954797 7.619434 20 H 10.386325 9.332381 8.317149 8.367346 7.531358 21 H 9.609843 8.523730 7.320905 7.228186 6.160045 22 H 8.502467 7.529462 6.198359 5.842315 4.580253 23 H 7.019589 6.189265 4.847146 4.306057 3.030421 24 C 4.809251 3.624972 2.413110 2.777182 2.392537 25 C 3.656427 2.345274 1.398545 2.409101 2.771037 26 H 3.963927 2.539229 2.144800 3.386528 3.854565 27 H 5.754975 4.477137 3.388758 3.860448 3.378458 28 H 4.893490 4.590834 3.395810 2.154429 1.080900 29 H 2.545274 2.736236 2.159728 1.081269 2.142106 30 H 1.087448 2.016987 3.268454 3.899332 5.287930 31 H 1.092938 2.088033 2.720239 2.823874 4.157676 32 H 1.092979 2.087774 2.719767 2.826191 4.159649 33 O 6.971388 6.530654 5.231525 4.168109 2.835446 34 H 7.867152 7.350086 6.021524 5.044850 3.677494 6 7 8 9 10 6 C 0.000000 7 C 1.492142 0.000000 8 C 2.545693 1.374408 0.000000 9 C 3.186782 2.538522 1.433763 0.000000 10 C 4.527520 3.764865 2.453089 1.422703 0.000000 11 C 5.513043 4.966889 3.731636 2.449609 1.374101 12 C 5.498886 5.270018 4.253954 2.822091 2.396828 13 C 4.493013 4.506315 3.781177 2.441967 2.780136 14 C 3.216929 3.139083 2.533619 1.422103 2.419650 15 H 2.633090 2.902948 2.790491 2.170360 3.406884 16 H 4.945850 5.198784 4.667571 3.423005 3.860434 17 N 6.812407 6.678420 5.680188 4.248468 3.700788 18 O 7.760598 7.488467 6.363513 4.973580 4.104614 19 O 7.147428 7.223310 6.390227 4.970819 4.699319 20 H 6.512408 5.889380 4.593473 3.430434 2.140604 21 H 4.983709 3.997351 2.641644 2.162587 1.083747 22 H 3.459756 2.088268 1.085957 2.132426 2.599908 23 H 2.172085 1.082380 2.087239 3.453823 4.522666 24 C 1.404193 2.500652 3.170373 3.529283 4.669375 25 C 2.431970 3.784601 4.507289 4.686672 5.804429 26 H 3.415302 4.650244 5.219494 5.283931 6.232945 27 H 2.155018 2.693638 2.990413 3.308582 4.196294 28 H 2.126166 2.729484 3.850557 4.468625 5.880512 29 H 3.403571 4.677744 5.760064 6.076935 7.471740 30 H 6.045099 7.531358 8.453456 8.503344 9.715457 31 H 5.126610 6.542500 7.644022 7.940885 9.266893 32 H 5.121144 6.544463 7.429733 7.414203 8.687055 33 O 2.916522 2.276563 3.026260 3.907340 5.125387 34 H 3.486890 2.461120 2.827511 3.745307 4.779218 11 12 13 14 15 11 C 0.000000 12 C 1.402131 0.000000 13 C 2.429900 1.401813 0.000000 14 C 2.794732 2.406027 1.375705 0.000000 15 H 3.873985 3.377461 2.117846 1.079710 0.000000 16 H 3.403883 2.149010 1.080632 2.138530 2.444299 17 N 2.448909 1.426404 2.448349 3.707137 4.564527 18 O 2.731958 2.302536 3.570515 4.707686 5.651497 19 O 3.571394 2.303146 2.732394 4.107161 4.745908 20 H 1.080466 2.152561 3.405995 3.875090 4.954204 21 H 2.123625 3.377193 3.863826 3.403918 4.309248 22 H 3.967273 4.776544 4.559908 3.438811 3.819306 23 H 5.812690 6.252558 5.561748 4.199276 3.965071 24 C 5.520461 5.484912 4.591922 3.528483 3.145170 25 C 6.469961 6.208869 5.215785 4.368506 3.837123 26 H 6.788239 6.528603 5.667242 4.991989 4.609091 27 H 5.071244 5.241198 4.601702 3.616496 3.554767 28 H 6.791345 6.581882 5.379233 4.183065 3.266039 29 H 8.150652 7.638112 6.302591 5.407585 4.376917 30 H 10.129652 9.426817 8.196371 7.686695 6.833790 31 H 9.879914 9.317404 8.027512 7.268405 6.318864 32 H 9.085511 8.315006 6.991534 6.476205 5.528645 33 O 6.197553 6.313351 5.387287 4.119585 3.585900 34 H 5.893973 6.175438 5.427338 4.199442 3.895890 16 17 18 19 20 16 H 0.000000 17 N 2.659526 0.000000 18 O 3.896561 1.243995 0.000000 19 O 2.420363 1.243931 2.175787 0.000000 20 H 4.290758 2.665681 2.425893 3.902709 0.000000 21 H 4.944025 4.570010 4.757392 5.654087 2.456262 22 H 5.522424 6.174445 6.688642 7.019508 4.642262 23 H 6.274541 7.673105 8.421715 8.269027 6.659925 24 C 5.024643 6.707498 7.610037 7.034944 6.458793 25 C 5.401824 7.273475 8.243375 7.403223 7.410955 26 H 5.833699 7.483695 8.386793 7.602904 7.649847 27 H 5.195421 6.466752 7.234329 6.946266 5.906830 28 H 5.578345 7.820612 8.877306 7.964254 7.838021 29 H 6.159377 8.669223 9.830398 8.527468 9.221082 30 H 7.825098 10.156367 11.290693 9.783939 11.118822 31 H 7.792147 10.235511 11.385427 9.995333 10.915662 32 H 6.562969 9.069454 10.261173 8.667886 10.119911 33 O 5.863301 7.639698 8.531905 8.025729 7.138925 34 H 6.022430 7.510986 8.301056 8.012816 6.754615 21 22 23 24 25 21 H 0.000000 22 H 2.338688 0.000000 23 H 4.534724 2.317086 0.000000 24 C 5.131768 4.046290 3.115919 0.000000 25 C 6.363529 5.421079 4.352928 1.384328 0.000000 26 H 6.765725 6.077019 5.194350 2.150199 1.083555 27 H 4.525570 3.704769 3.246510 1.083342 2.132493 28 H 6.399990 4.661919 3.074924 3.367291 3.851868 29 H 8.143836 6.710607 5.100294 3.858235 3.398292 30 H 10.454365 9.450507 8.009050 5.627566 4.361694 31 H 9.924606 8.583069 6.866564 5.040758 4.023026 32 H 9.491036 8.464843 7.119388 5.034236 4.021190 33 O 5.416676 3.460416 2.357215 4.305035 5.277265 34 H 4.939055 2.994909 2.453561 4.800565 5.910350 26 27 28 29 30 26 H 0.000000 27 H 2.464481 0.000000 28 H 4.935412 4.265532 0.000000 29 H 4.290904 4.941545 2.469491 0.000000 30 H 4.431242 6.493885 5.977953 3.625769 0.000000 31 H 4.456892 6.028370 4.688728 2.338634 1.780195 32 H 4.455317 6.018972 4.692151 2.344552 1.780264 33 O 6.308863 4.825166 2.103654 4.570713 8.050061 34 H 6.893861 5.140268 3.043124 5.506347 8.938624 31 32 33 34 31 H 0.000000 32 H 1.785689 0.000000 33 O 6.775155 6.750608 0.000000 34 H 7.705203 7.644000 0.964700 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.100037 -2.577910 0.514984 2 8 0 4.229497 -2.209903 -0.554288 3 6 0 3.474649 -1.079598 -0.412864 4 6 0 3.492921 -0.247344 0.705089 5 6 0 2.678519 0.885431 0.740130 6 6 0 1.824565 1.206149 -0.313239 7 6 0 0.957906 2.420798 -0.317123 8 6 0 -0.401229 2.423956 -0.521431 9 6 0 -1.357401 1.380176 -0.293536 10 6 0 -2.660113 1.524425 -0.846905 11 6 0 -3.640830 0.578019 -0.671794 12 6 0 -3.365540 -0.564657 0.092719 13 6 0 -2.105915 -0.727843 0.685842 14 6 0 -1.128383 0.221990 0.499265 15 1 0 -0.173725 0.086052 0.984985 16 1 0 -1.917248 -1.598234 1.297880 17 7 0 -4.374816 -1.554645 0.282232 18 8 0 -5.489465 -1.387514 -0.244216 19 8 0 -4.113961 -2.559301 0.967788 20 1 0 -4.618893 0.703275 -1.113505 21 1 0 -2.880351 2.408635 -1.433570 22 1 0 -0.822996 3.364048 -0.864418 23 1 0 1.476537 3.333333 -0.581408 24 6 0 1.822735 0.355341 -1.430325 25 6 0 2.635860 -0.763606 -1.486415 26 1 0 2.627308 -1.411253 -2.355076 27 1 0 1.172567 0.576172 -2.268266 28 1 0 2.686187 1.537656 1.602040 29 1 0 4.131533 -0.464014 1.550293 30 1 0 5.594706 -3.491852 0.194741 31 1 0 5.849159 -1.803741 0.699350 32 1 0 4.538867 -2.769931 1.433036 33 8 0 1.413361 3.203965 1.771406 34 1 0 0.677910 3.822455 1.686391 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4955023 0.1667937 0.1383516 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1423.8026771386 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.52D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.07D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999851 -0.017026 -0.000612 0.002865 Ang= -1.98 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= 20782272. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 473. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2564 199. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2151. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-13 for 1926 1887. Error on total polarization charges = 0.02566 SCF Done: E(RB3LYP) = -935.940547276 A.U. after 17 cycles NFock= 17 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 0.000060895 -0.000056110 0.000057451 2 8 -0.000302293 -0.000057288 -0.000166832 3 6 0.000225978 -0.000512136 0.000523923 4 6 0.000058979 -0.000127922 0.000821671 5 6 -0.002562590 0.001002978 0.000291714 6 6 0.002032084 0.001804186 -0.003913892 7 6 -0.001251085 -0.004690277 0.001213116 8 6 -0.003471323 0.002431843 0.001701734 9 6 0.002473207 -0.001298158 -0.001108957 10 6 -0.000549935 0.000888812 -0.000124852 11 6 0.000070005 -0.000151404 -0.000570867 12 6 -0.000221106 0.000556503 0.000566083 13 6 0.000175297 -0.000343513 -0.000353486 14 6 -0.000511528 -0.000686054 0.002185560 15 1 -0.000687662 0.000321790 0.000634648 16 1 -0.000033142 0.000059893 0.000011040 17 7 0.000429393 -0.000680228 -0.000879144 18 8 -0.000504584 0.000468277 -0.000021090 19 8 0.000209012 0.000026169 0.000687370 20 1 -0.000039753 -0.000043483 0.000003482 21 1 -0.000131751 -0.000072792 0.000069501 22 1 0.000912077 -0.000451081 -0.000342114 23 1 0.001139195 0.000612925 -0.000437352 24 6 0.001738913 0.000283858 -0.000021112 25 6 -0.000999431 -0.000203885 -0.000886382 26 1 -0.000058044 0.000021143 0.000055647 27 1 0.000141401 -0.000076575 0.000194068 28 1 0.000411474 -0.000810833 -0.000401422 29 1 0.000088091 0.000025235 0.000012890 30 1 -0.000003602 -0.000002447 -0.000007760 31 1 -0.000009990 0.000007009 0.000005118 32 1 0.000001012 0.000020867 -0.000003245 33 8 0.001152311 0.001628881 0.000391366 34 1 0.000018495 0.000103815 -0.000187874 ------------------------------------------------------------------- Cartesian Forces: Max 0.004690277 RMS 0.001044357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004005592 RMS 0.000797210 Search for a saddle point. Step number 23 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 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 --- -0.03299 0.00083 0.00223 0.00397 0.00633 Eigenvalues --- 0.00847 0.01273 0.01433 0.01565 0.01703 Eigenvalues --- 0.01738 0.01778 0.01795 0.01951 0.01991 Eigenvalues --- 0.02198 0.02249 0.02328 0.02331 0.02479 Eigenvalues --- 0.02554 0.02591 0.02776 0.02815 0.02957 Eigenvalues --- 0.03088 0.03260 0.03881 0.06100 0.08520 Eigenvalues --- 0.08555 0.08691 0.08996 0.10701 0.10904 Eigenvalues --- 0.10935 0.11150 0.11253 0.11422 0.11748 Eigenvalues --- 0.11843 0.12445 0.12556 0.12755 0.14772 Eigenvalues --- 0.17150 0.17502 0.17625 0.17892 0.18272 Eigenvalues --- 0.18538 0.19103 0.19618 0.19968 0.21868 Eigenvalues --- 0.21977 0.23132 0.24673 0.25766 0.26351 Eigenvalues --- 0.27709 0.31384 0.31987 0.32132 0.32882 Eigenvalues --- 0.33097 0.33833 0.34161 0.34737 0.35201 Eigenvalues --- 0.35308 0.35391 0.35516 0.35590 0.35859 Eigenvalues --- 0.36124 0.36484 0.36789 0.37144 0.38224 Eigenvalues --- 0.39062 0.40226 0.40753 0.42654 0.43689 Eigenvalues --- 0.44124 0.44835 0.46095 0.46441 0.48494 Eigenvalues --- 0.48520 0.51857 0.51887 0.52122 0.64421 Eigenvalues --- 2.81087 Eigenvectors required to have negative eigenvalues: R16 R32 D34 D35 D23 1 -0.82839 -0.35492 -0.16863 -0.16036 0.13613 D26 R14 A55 D27 D37 1 0.12135 0.09749 0.09396 -0.08757 0.07541 RFO step: Lambda0=1.361304832D-04 Lambda=-7.28932338D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04372998 RMS(Int)= 0.00045530 Iteration 2 RMS(Cart)= 0.00145741 RMS(Int)= 0.00002081 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00002081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69683 -0.00009 0.00000 0.00002 0.00002 2.69684 R2 2.05498 0.00001 0.00000 -0.00000 -0.00000 2.05497 R3 2.06535 0.00001 0.00000 -0.00002 -0.00002 2.06534 R4 2.06543 0.00001 0.00000 -0.00007 -0.00007 2.06536 R5 2.58235 0.00030 0.00000 -0.00010 -0.00010 2.58225 R6 2.63398 0.00034 0.00000 0.00113 0.00113 2.63511 R7 2.64287 -0.00071 0.00000 -0.00154 -0.00156 2.64131 R8 2.63727 -0.00004 0.00000 -0.00118 -0.00117 2.63610 R9 2.04330 -0.00003 0.00000 -0.00006 -0.00006 2.04324 R10 2.63322 0.00081 0.00000 0.00187 0.00188 2.63510 R11 2.04260 -0.00054 0.00000 -0.00201 -0.00201 2.04060 R12 2.81974 0.00053 0.00000 -0.00079 -0.00079 2.81895 R13 2.65354 -0.00014 0.00000 0.00034 0.00035 2.65389 R14 2.59725 -0.00242 0.00000 0.00153 0.00153 2.59878 R15 2.04540 -0.00012 0.00000 -0.00086 -0.00085 2.04455 R16 4.30208 0.00187 0.00000 -0.04452 -0.04449 4.25759 R17 2.70942 -0.00010 0.00000 -0.00123 -0.00123 2.70819 R18 2.05216 0.00031 0.00000 0.00106 0.00106 2.05322 R19 2.68852 -0.00105 0.00000 -0.00296 -0.00296 2.68556 R20 2.68739 -0.00203 0.00000 -0.00049 -0.00049 2.68689 R21 2.59668 0.00036 0.00000 0.00060 0.00060 2.59727 R22 2.04799 0.00000 0.00000 0.00027 0.00027 2.04826 R23 2.64964 -0.00010 0.00000 0.00052 0.00052 2.65016 R24 2.04178 -0.00000 0.00000 0.00002 0.00002 2.04181 R25 2.64904 -0.00015 0.00000 0.00160 0.00160 2.65064 R26 2.69551 0.00031 0.00000 -0.00181 -0.00181 2.69371 R27 2.59971 0.00014 0.00000 -0.00116 -0.00116 2.59854 R28 2.04210 0.00001 0.00000 0.00001 0.00001 2.04211 R29 2.04036 0.00060 0.00000 0.00097 0.00097 2.04132 R30 2.35081 -0.00068 0.00000 0.00062 0.00062 2.35143 R31 2.35069 -0.00071 0.00000 0.00059 0.00059 2.35128 R32 4.45449 -0.00020 0.00000 -0.06301 -0.06304 4.39145 R33 2.61600 0.00090 0.00000 0.00143 0.00143 2.61743 R34 2.04722 0.00023 0.00000 0.00014 0.00014 2.04736 R35 2.04762 0.00001 0.00000 -0.00005 -0.00005 2.04757 R36 1.82302 -0.00005 0.00000 -0.00002 -0.00002 1.82300 A1 1.84789 -0.00001 0.00000 -0.00019 -0.00019 1.84770 A2 1.94104 -0.00000 0.00000 -0.00020 -0.00020 1.94084 A3 1.94062 0.00002 0.00000 0.00017 0.00017 1.94080 A4 1.91050 -0.00000 0.00000 0.00013 0.00013 1.91063 A5 1.91055 0.00000 0.00000 -0.00007 -0.00007 1.91049 A6 1.91205 -0.00001 0.00000 0.00015 0.00015 1.91220 A7 2.06316 -0.00001 0.00000 0.00052 0.00052 2.06368 A8 2.17687 0.00006 0.00000 -0.00048 -0.00047 2.17640 A9 2.02499 0.00003 0.00000 0.00055 0.00055 2.02555 A10 2.08132 -0.00009 0.00000 -0.00007 -0.00008 2.08124 A11 2.09110 0.00047 0.00000 0.00242 0.00242 2.09352 A12 2.11186 -0.00015 0.00000 -0.00070 -0.00071 2.11116 A13 2.08023 -0.00032 0.00000 -0.00171 -0.00172 2.07850 A14 2.12406 -0.00026 0.00000 -0.00193 -0.00194 2.12211 A15 2.10094 0.00045 0.00000 0.00037 0.00031 2.10125 A16 2.05811 -0.00019 0.00000 0.00137 0.00132 2.05943 A17 2.14751 0.00401 0.00000 0.00721 0.00713 2.15464 A18 2.05186 -0.00038 0.00000 -0.00055 -0.00058 2.05128 A19 2.08334 -0.00364 0.00000 -0.00723 -0.00730 2.07604 A20 2.18538 -0.00116 0.00000 -0.01129 -0.01129 2.17409 A21 1.99175 0.00155 0.00000 0.01000 0.00999 2.00174 A22 1.73296 0.00171 0.00000 0.02167 0.02167 1.75463 A23 2.02150 -0.00029 0.00000 -0.00058 -0.00058 2.02092 A24 1.91073 -0.00074 0.00000 -0.00462 -0.00457 1.90616 A25 2.25775 -0.00229 0.00000 -0.01230 -0.01230 2.24545 A26 2.01862 0.00212 0.00000 0.01355 0.01355 2.03217 A27 2.00579 0.00017 0.00000 -0.00130 -0.00130 2.00449 A28 2.06578 0.00237 0.00000 0.01013 0.01013 2.07591 A29 2.18231 -0.00328 0.00000 -0.01285 -0.01286 2.16945 A30 2.03406 0.00093 0.00000 0.00295 0.00295 2.03701 A31 2.13426 -0.00053 0.00000 -0.00259 -0.00259 2.13167 A32 2.07072 0.00020 0.00000 0.00075 0.00075 2.07146 A33 2.07817 0.00033 0.00000 0.00183 0.00183 2.07999 A34 2.08364 -0.00014 0.00000 0.00111 0.00111 2.08475 A35 2.11079 0.00008 0.00000 0.00002 0.00002 2.11081 A36 2.08876 0.00006 0.00000 -0.00113 -0.00113 2.08763 A37 2.09670 0.00010 0.00000 0.00026 0.00026 2.09695 A38 2.09340 -0.00010 0.00000 -0.00040 -0.00040 2.09300 A39 2.09300 0.00000 0.00000 0.00017 0.00017 2.09317 A40 2.09525 -0.00042 0.00000 -0.00169 -0.00169 2.09356 A41 2.08321 0.00028 0.00000 0.00054 0.00054 2.08375 A42 2.10466 0.00014 0.00000 0.00113 0.00113 2.10579 A43 2.12172 0.00008 0.00000 0.00017 0.00017 2.12189 A44 2.08946 -0.00074 0.00000 -0.00492 -0.00492 2.08453 A45 2.07183 0.00066 0.00000 0.00469 0.00469 2.07652 A46 2.07662 -0.00010 0.00000 0.00057 0.00057 2.07718 A47 2.07760 -0.00009 0.00000 0.00012 0.00012 2.07772 A48 2.12897 0.00019 0.00000 -0.00069 -0.00069 2.12828 A49 2.11907 0.00046 0.00000 0.00199 0.00200 2.12107 A50 2.08587 -0.00032 0.00000 -0.00167 -0.00169 2.08418 A51 2.07824 -0.00014 0.00000 -0.00031 -0.00033 2.07791 A52 2.09880 -0.00020 0.00000 -0.00168 -0.00170 2.09711 A53 2.07724 0.00008 0.00000 0.00084 0.00083 2.07807 A54 2.10711 0.00012 0.00000 0.00091 0.00090 2.10801 A55 1.55798 0.00014 0.00000 0.01702 0.01697 1.57495 A56 1.46790 -0.00010 0.00000 0.02127 0.02131 1.48922 D1 3.14135 -0.00001 0.00000 0.00160 0.00160 -3.14024 D2 -1.06811 -0.00002 0.00000 0.00153 0.00153 -1.06658 D3 1.06778 -0.00002 0.00000 0.00170 0.00170 1.06948 D4 0.00394 -0.00006 0.00000 -0.00652 -0.00652 -0.00258 D5 -3.13912 -0.00001 0.00000 -0.00451 -0.00450 3.13956 D6 3.14008 0.00004 0.00000 0.00028 0.00027 3.14035 D7 -0.00002 -0.00007 0.00000 -0.00495 -0.00495 -0.00497 D8 -0.00000 -0.00000 0.00000 -0.00180 -0.00181 -0.00181 D9 -3.14010 -0.00012 0.00000 -0.00703 -0.00703 3.13605 D10 3.13024 0.00010 0.00000 0.00638 0.00637 3.13661 D11 -0.00243 -0.00009 0.00000 -0.00285 -0.00284 -0.00527 D12 -0.01274 0.00014 0.00000 0.00828 0.00827 -0.00447 D13 3.13778 -0.00005 0.00000 -0.00094 -0.00094 3.13684 D14 0.01427 -0.00016 0.00000 -0.00650 -0.00649 0.00779 D15 -3.14051 -0.00023 0.00000 -0.02369 -0.02366 3.11901 D16 -3.12878 -0.00004 0.00000 -0.00136 -0.00136 -3.13015 D17 -0.00039 -0.00011 0.00000 -0.01855 -0.01854 -0.01892 D18 -3.12360 0.00073 0.00000 0.02858 0.02866 -3.09495 D19 -0.01519 0.00019 0.00000 0.00803 0.00803 -0.00716 D20 0.03087 0.00080 0.00000 0.04538 0.04544 0.07631 D21 3.13929 0.00025 0.00000 0.02483 0.02481 -3.11909 D22 -2.20265 -0.00079 0.00000 -0.06212 -0.06211 -2.26476 D23 1.38965 -0.00105 0.00000 -0.05789 -0.05785 1.33180 D24 -0.07445 -0.00094 0.00000 -0.05540 -0.05546 -0.12991 D25 0.97269 -0.00030 0.00000 -0.04135 -0.04133 0.93136 D26 -1.71819 -0.00056 0.00000 -0.03712 -0.03707 -1.75526 D27 3.10089 -0.00045 0.00000 -0.03463 -0.03468 3.06621 D28 0.00215 -0.00005 0.00000 -0.00140 -0.00141 0.00074 D29 -3.13920 0.00009 0.00000 0.00543 0.00540 -3.13380 D30 3.11183 -0.00042 0.00000 -0.02088 -0.02080 3.09103 D31 -0.02952 -0.00028 0.00000 -0.01406 -0.01399 -0.04352 D32 0.44061 -0.00082 0.00000 0.00126 0.00125 0.44186 D33 -2.75254 -0.00090 0.00000 0.00018 0.00017 -2.75238 D34 3.12473 -0.00014 0.00000 -0.00070 -0.00069 3.12404 D35 -0.06843 -0.00022 0.00000 -0.00178 -0.00178 -0.07020 D36 -1.60728 -0.00168 0.00000 -0.01686 -0.01686 -1.62414 D37 1.48275 -0.00176 0.00000 -0.01794 -0.01794 1.46481 D38 -2.94085 0.00076 0.00000 0.02246 0.02243 -2.91841 D39 -0.62555 0.00004 0.00000 0.02013 0.02016 -0.60539 D40 -2.91046 -0.00109 0.00000 0.00169 0.00169 -2.90877 D41 0.28185 -0.00154 0.00000 -0.00406 -0.00405 0.27780 D42 0.28238 -0.00106 0.00000 0.00240 0.00239 0.28477 D43 -2.80850 -0.00151 0.00000 -0.00335 -0.00335 -2.81184 D44 -3.13452 0.00001 0.00000 0.00101 0.00096 -3.13356 D45 0.01658 -0.00005 0.00000 0.00278 0.00274 0.01932 D46 -0.03934 0.00030 0.00000 0.00578 0.00578 -0.03356 D47 3.11176 0.00023 0.00000 0.00754 0.00756 3.11932 D48 3.12497 0.00021 0.00000 0.00091 0.00088 3.12585 D49 0.00374 0.00009 0.00000 0.00416 0.00412 0.00786 D50 0.03326 -0.00028 0.00000 -0.00494 -0.00494 0.02832 D51 -3.08797 -0.00040 0.00000 -0.00169 -0.00170 -3.08967 D52 0.01620 -0.00013 0.00000 -0.00243 -0.00244 0.01376 D53 -3.12657 -0.00008 0.00000 0.00044 0.00044 -3.12613 D54 -3.13494 -0.00007 0.00000 -0.00422 -0.00423 -3.13917 D55 0.00547 -0.00001 0.00000 -0.00135 -0.00135 0.00412 D56 0.01457 -0.00009 0.00000 -0.00199 -0.00199 0.01258 D57 3.14156 0.00001 0.00000 0.00030 0.00031 -3.14132 D58 -3.12586 -0.00014 0.00000 -0.00483 -0.00483 -3.13069 D59 0.00113 -0.00005 0.00000 -0.00253 -0.00253 -0.00140 D60 -0.02032 0.00010 0.00000 0.00275 0.00275 -0.01758 D61 3.10846 0.00014 0.00000 0.00178 0.00177 3.11023 D62 3.13586 -0.00000 0.00000 0.00045 0.00046 3.13632 D63 -0.01854 0.00005 0.00000 -0.00051 -0.00052 -0.01905 D64 0.00567 -0.00009 0.00000 -0.00499 -0.00499 0.00068 D65 -3.13686 -0.00010 0.00000 -0.00504 -0.00504 3.14128 D66 3.13269 0.00001 0.00000 -0.00270 -0.00270 3.12999 D67 -0.00983 -0.00000 0.00000 -0.00275 -0.00275 -0.01259 D68 -0.00457 0.00010 0.00000 0.00092 0.00091 -0.00366 D69 3.11686 0.00021 0.00000 -0.00240 -0.00243 3.11443 D70 -3.13319 0.00006 0.00000 0.00190 0.00190 -3.13129 D71 -0.01176 0.00016 0.00000 -0.00142 -0.00144 -0.01320 D72 1.74642 0.00056 0.00000 -0.00728 -0.00726 1.73916 D73 0.01174 -0.00011 0.00000 -0.00672 -0.00670 0.00504 D74 -3.13894 0.00008 0.00000 0.00267 0.00267 -3.13627 D75 -3.13009 -0.00025 0.00000 -0.01351 -0.01349 3.13961 D76 0.00242 -0.00006 0.00000 -0.00413 -0.00412 -0.00170 Item Value Threshold Converged? Maximum Force 0.004006 0.000450 NO RMS Force 0.000797 0.000300 NO Maximum Displacement 0.164633 0.001800 NO RMS Displacement 0.044143 0.001200 NO Predicted change in Energy=-3.057090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894548 0.085167 0.728027 2 8 0 -0.100314 -0.836189 1.474306 3 6 0 1.077832 -0.392015 2.005266 4 6 0 1.570295 0.905535 1.869972 5 6 0 2.787494 1.253109 2.456098 6 6 0 3.542307 0.327535 3.175837 7 6 0 4.819343 0.668033 3.867557 8 6 0 5.991602 -0.038456 3.733745 9 6 0 6.422615 -0.858698 2.640475 10 6 0 7.535696 -1.722570 2.825969 11 6 0 8.009993 -2.530147 1.820044 12 6 0 7.393512 -2.497113 0.560838 13 6 0 6.311770 -1.634960 0.328510 14 6 0 5.841046 -0.835179 1.343223 15 1 0 5.023712 -0.158740 1.140061 16 1 0 5.864594 -1.598145 -0.654573 17 7 0 7.876961 -3.330672 -0.489570 18 8 0 8.845474 -4.079898 -0.268263 19 8 0 7.317616 -3.288530 -1.600201 20 1 0 8.849075 -3.190185 1.986539 21 1 0 8.016906 -1.749983 3.796795 22 1 0 6.714206 0.066616 4.538307 23 1 0 4.699708 1.209894 4.796346 24 6 0 3.028293 -0.973547 3.299349 25 6 0 1.817704 -1.331200 2.729246 26 1 0 1.430140 -2.337365 2.836284 27 1 0 3.586164 -1.715221 3.858353 28 1 0 3.185651 2.249933 2.338362 29 1 0 1.023348 1.652678 1.311668 30 1 0 -1.771713 -0.471190 0.406179 31 1 0 -1.206076 0.930277 1.347087 32 1 0 -0.354752 0.452847 -0.148303 33 8 0 5.135600 2.774942 3.134746 34 1 0 6.041072 2.758927 3.467142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427108 0.000000 3 C 2.397775 1.366469 0.000000 4 C 2.837691 2.445626 1.394439 0.000000 5 C 4.231755 3.697095 2.415082 1.394964 0.000000 6 C 5.073086 4.185469 2.821636 2.434790 1.394437 7 C 6.545604 5.673919 4.311697 3.821396 2.542231 8 C 7.514565 6.546211 5.220898 4.890064 3.683318 9 C 7.621628 6.626391 5.402591 5.220269 4.208067 10 C 8.873460 7.805211 6.644392 6.588390 5.615772 11 C 9.344689 8.292533 7.256774 7.299049 6.480130 12 C 8.682630 7.729846 6.812167 6.870349 6.234707 13 C 7.419533 6.562447 5.634761 5.595695 5.028727 14 C 6.825960 5.942806 4.829379 4.641860 3.863110 15 H 5.937597 5.179411 4.046352 3.686671 2.953970 16 H 7.101487 6.379093 5.607368 5.575190 5.222496 17 N 9.491568 8.585812 7.815885 7.955308 7.455915 18 O 10.639943 9.673950 8.894137 9.074956 8.518346 19 O 9.178350 8.395966 7.766858 7.916058 7.589601 20 H 10.356156 9.267969 8.259681 8.352793 7.530346 21 H 9.602037 8.492245 7.294135 7.233479 6.177603 22 H 8.509508 7.526011 6.196399 5.855222 4.600264 23 H 7.007991 6.185678 4.845021 4.295292 3.022448 24 C 4.808457 3.624614 2.411873 2.774857 2.393126 25 C 3.656130 2.344932 1.397722 2.408848 2.773761 26 H 3.964541 2.539843 2.144552 3.386710 3.857260 27 H 5.754748 4.477331 3.387704 3.858206 3.378635 28 H 4.891566 4.590023 3.396137 2.153177 1.079838 29 H 2.544809 2.735603 2.159818 1.081238 2.140464 30 H 1.087446 2.016852 3.268525 3.899625 5.287886 31 H 1.092930 2.087893 2.719907 2.825289 4.157250 32 H 1.092942 2.087873 2.721019 2.825626 4.158969 33 O 7.027792 6.573592 5.269802 4.219684 2.879260 34 H 7.921778 7.390053 6.057992 5.096456 3.724979 6 7 8 9 10 6 C 0.000000 7 C 1.491722 0.000000 8 C 2.538554 1.375217 0.000000 9 C 3.160686 2.531229 1.433112 0.000000 10 C 4.502498 3.765430 2.458562 1.421137 0.000000 11 C 5.474005 4.959930 3.734257 2.446756 1.374417 12 C 5.445056 5.251560 4.251786 2.819917 2.398114 13 C 4.430415 4.478388 3.774514 2.441321 2.782619 14 C 3.161420 3.110592 2.524288 1.421843 2.420297 15 H 2.564256 2.857368 2.771007 2.167513 3.405571 16 H 4.875787 5.165052 4.658980 3.422792 3.862931 17 N 6.753288 6.657568 5.677117 4.245345 3.700709 18 O 7.707844 7.473793 6.363483 4.970626 4.104483 19 O 7.080919 7.196675 6.385317 4.968746 4.700082 20 H 6.476926 5.887514 4.599052 3.427998 2.140912 21 H 4.972293 4.009516 2.652387 2.161765 1.083890 22 H 3.461986 2.098122 1.086516 2.131432 2.609240 23 H 2.178115 1.081932 2.087220 3.448951 4.530404 24 C 1.404379 2.495096 3.137562 3.459585 4.593671 25 C 2.434152 3.781867 4.483484 4.629940 5.732186 26 H 3.417344 4.645712 5.186266 5.210528 6.136440 27 H 2.154206 2.683415 2.934826 3.203485 4.082239 28 H 2.127013 2.740400 3.880358 4.498088 5.911128 29 H 3.402394 4.680990 5.780133 6.101215 7.489732 30 H 6.045476 7.531333 8.457483 8.502309 9.697897 31 H 5.123941 6.536606 7.644682 7.941676 9.254365 32 H 5.123737 6.553220 7.455728 7.445141 8.708496 33 O 2.920629 2.253019 3.001124 3.886394 5.107193 34 H 3.498622 2.454546 2.810494 3.730438 4.767475 11 12 13 14 15 11 C 0.000000 12 C 1.402405 0.000000 13 C 2.431047 1.402658 0.000000 14 C 2.793672 2.405057 1.375090 0.000000 15 H 3.873477 3.379266 2.120597 1.080222 0.000000 16 H 3.405157 2.150106 1.080636 2.138658 2.449424 17 N 2.448031 1.425447 2.448370 3.705612 4.567043 18 O 2.731444 2.302349 3.571206 4.706557 5.653735 19 O 3.571079 2.302648 2.732388 4.106450 4.750433 20 H 1.080477 2.152124 3.406714 3.874035 4.953745 21 H 2.125146 3.379088 3.866486 3.404592 4.306913 22 H 3.976329 4.780630 4.558476 3.432813 3.802188 23 H 5.814143 6.240033 5.536560 4.172414 3.917469 24 C 5.424820 5.373624 4.477117 3.428871 3.050924 25 C 6.372484 6.095160 5.104158 4.284201 3.765456 26 H 6.660659 6.384746 5.532867 4.893045 4.531815 27 H 4.938529 5.097142 4.460399 3.490680 3.446490 28 H 6.811174 6.587878 5.376292 4.190387 3.258236 29 H 8.158901 7.639600 6.304171 5.422236 4.394723 30 H 10.095548 9.387738 8.167196 7.678844 6.842076 31 H 9.855666 9.290754 8.008493 7.264901 6.327644 32 H 9.096240 8.321102 7.002057 6.501659 5.564332 33 O 6.175317 6.286313 5.357758 4.091477 3.549334 34 H 5.879106 6.156432 5.406526 4.179550 3.868218 16 17 18 19 20 16 H 0.000000 17 N 2.660544 0.000000 18 O 3.897945 1.244321 0.000000 19 O 2.421340 1.244244 2.175930 0.000000 20 H 4.291525 2.663805 2.423991 3.901248 0.000000 21 H 4.946734 4.570676 4.758122 5.655413 2.458397 22 H 5.518992 6.178439 6.696193 7.021566 4.655743 23 H 6.241359 7.658497 8.415435 8.246519 6.668805 24 C 4.905937 6.589501 7.497791 6.911080 6.365411 25 C 5.281932 7.146555 8.119726 7.268031 7.310788 26 H 5.691829 7.321848 8.225680 7.433000 7.515981 27 H 5.056822 6.318627 7.090910 6.796679 5.777322 28 H 5.562562 7.819766 8.882278 7.953615 7.860855 29 H 6.153991 8.663154 9.825694 8.515416 9.227718 30 H 7.791560 10.103262 11.233980 9.725166 11.076625 31 H 7.771353 10.199537 11.346580 9.956815 10.885457 32 H 6.568344 9.066012 10.256916 8.658587 10.126187 33 O 5.832174 7.611126 8.504850 7.996662 7.119763 34 H 6.000313 7.490612 8.281754 7.992450 6.743071 21 22 23 24 25 21 H 0.000000 22 H 2.355185 0.000000 23 H 4.556729 2.330638 0.000000 24 C 5.073122 4.025284 3.130822 0.000000 25 C 6.304375 5.403917 4.363027 1.385084 0.000000 26 H 6.682296 6.049576 5.207203 2.151400 1.083528 27 H 4.431306 3.663595 3.267432 1.083414 2.133027 28 H 6.439517 4.696524 3.068507 3.367356 3.853386 29 H 8.164791 6.731468 5.084748 3.855870 3.397654 30 H 10.437847 9.453811 7.998681 5.626975 4.361212 31 H 9.912026 8.582580 6.844989 5.036443 4.020932 32 H 9.513197 8.490209 7.111275 5.036457 4.022770 33 O 5.405107 3.434678 2.323853 4.303372 5.294644 34 H 4.933849 2.974735 2.442447 4.799621 5.925408 26 27 28 29 30 26 H 0.000000 27 H 2.465791 0.000000 28 H 4.936907 4.265353 0.000000 29 H 4.290732 4.939268 2.467057 0.000000 30 H 4.431691 6.493994 5.976061 3.625340 0.000000 31 H 4.454754 6.022515 4.691630 2.343811 1.780269 32 H 4.458574 6.023672 4.684813 2.338860 1.780190 33 O 6.321012 4.804781 2.170751 4.636130 8.105147 34 H 6.901512 5.118362 3.112338 5.572020 8.991260 31 32 33 34 31 H 0.000000 32 H 1.785744 0.000000 33 O 6.842176 6.805475 0.000000 34 H 7.769154 7.700390 0.964688 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.107220 -2.565744 0.485415 2 8 0 4.188014 -2.226603 -0.552217 3 6 0 3.439064 -1.092868 -0.407455 4 6 0 3.502589 -0.234214 0.689420 5 6 0 2.691497 0.899836 0.733990 6 6 0 1.799799 1.200987 -0.294911 7 6 0 0.955567 2.430615 -0.317772 8 6 0 -0.401453 2.441323 -0.540492 9 6 0 -1.354798 1.396562 -0.309366 10 6 0 -2.654551 1.514856 -0.871753 11 6 0 -3.622240 0.557031 -0.684210 12 6 0 -3.334102 -0.570038 0.099008 13 6 0 -2.072969 -0.708457 0.697199 14 6 0 -1.109731 0.252603 0.498679 15 1 0 -0.152612 0.143002 0.987341 16 1 0 -1.873779 -1.567331 1.322045 17 7 0 -4.330126 -1.569784 0.299867 18 8 0 -5.447122 -1.423631 -0.228615 19 8 0 -4.056838 -2.563201 0.997420 20 1 0 -4.599880 0.659792 -1.132641 21 1 0 -2.882740 2.385256 -1.476030 22 1 0 -0.825615 3.375621 -0.897830 23 1 0 1.483563 3.336445 -0.584731 24 6 0 1.751401 0.322767 -1.389748 25 6 0 2.555979 -0.802983 -1.451369 26 1 0 2.512227 -1.469791 -2.304296 27 1 0 1.074701 0.531383 -2.209713 28 1 0 2.719729 1.558429 1.589273 29 1 0 4.171983 -0.434495 1.514572 30 1 0 5.588617 -3.487253 0.166646 31 1 0 5.862245 -1.786225 0.614965 32 1 0 4.589099 -2.734409 1.432846 33 8 0 1.376566 3.257472 1.735314 34 1 0 0.638740 3.872126 1.643467 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4921338 0.1694747 0.1396134 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1426.8902259422 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.53D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.03D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999988 0.004406 -0.001549 -0.001261 Ang= 0.55 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= 21051603. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 499. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1266 844. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 499. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-14 for 1330 1266. Error on total polarization charges = 0.02557 SCF Done: E(RB3LYP) = -935.940839599 A.U. after 14 cycles NFock= 14 Conv=0.80D-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 0.000024372 -0.000017364 0.000019932 2 8 -0.000088246 0.000014582 -0.000035973 3 6 0.000088736 0.000027335 0.000093595 4 6 -0.000123733 0.000211816 -0.000074918 5 6 -0.000698500 -0.000737324 0.000573240 6 6 0.000701320 0.002141310 -0.001501556 7 6 0.000321735 -0.003413342 0.000764366 8 6 -0.001344949 0.000421565 0.000956878 9 6 0.000560708 0.000111003 -0.000514180 10 6 0.000248464 0.000399738 -0.000238427 11 6 0.000051824 -0.000110160 -0.000165388 12 6 -0.000154114 0.000187393 0.000267503 13 6 0.000167962 -0.000142410 -0.000156588 14 6 -0.000003100 -0.000641167 0.000751728 15 1 -0.000043989 -0.000300904 0.000061250 16 1 0.000016191 0.000048415 -0.000007612 17 7 0.000133075 -0.000268826 -0.000309750 18 8 -0.000141424 0.000174594 -0.000024778 19 8 0.000070840 0.000004432 0.000239140 20 1 -0.000001479 0.000005702 0.000016133 21 1 0.000002687 -0.000029122 -0.000061743 22 1 -0.000098851 -0.000045415 -0.000043507 23 1 0.000133709 0.000123043 -0.000426628 24 6 0.000464547 -0.000015936 0.000237805 25 6 -0.000153808 0.000170742 -0.000013708 26 1 0.000039772 -0.000008652 -0.000005015 27 1 0.000088066 -0.000012621 -0.000079056 28 1 0.000130011 0.000620470 0.000468210 29 1 0.000007984 -0.000027167 -0.000055211 30 1 -0.000003341 0.000009127 -0.000003568 31 1 0.000004746 0.000013371 0.000000007 32 1 0.000001914 0.000008452 -0.000008170 33 8 -0.000403158 0.001338396 -0.000602610 34 1 0.000000031 -0.000261077 -0.000121404 ------------------------------------------------------------------- Cartesian Forces: Max 0.003413342 RMS 0.000543377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002414882 RMS 0.000468071 Search for a saddle point. Step number 24 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 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 --- -0.02555 -0.00378 0.00107 0.00397 0.00629 Eigenvalues --- 0.00854 0.01274 0.01438 0.01578 0.01704 Eigenvalues --- 0.01734 0.01755 0.01785 0.01899 0.01989 Eigenvalues --- 0.02093 0.02282 0.02329 0.02339 0.02442 Eigenvalues --- 0.02538 0.02597 0.02772 0.02812 0.02949 Eigenvalues --- 0.03069 0.03259 0.03886 0.06246 0.08520 Eigenvalues --- 0.08557 0.08942 0.08963 0.10671 0.10906 Eigenvalues --- 0.10928 0.11143 0.11253 0.11419 0.11751 Eigenvalues --- 0.11845 0.12445 0.12555 0.12755 0.14749 Eigenvalues --- 0.17150 0.17531 0.17632 0.17901 0.18272 Eigenvalues --- 0.18542 0.19102 0.19617 0.19970 0.21869 Eigenvalues --- 0.21977 0.23145 0.24673 0.25791 0.26356 Eigenvalues --- 0.27708 0.31399 0.31989 0.32131 0.32882 Eigenvalues --- 0.33090 0.33834 0.34161 0.34745 0.35203 Eigenvalues --- 0.35310 0.35395 0.35517 0.35589 0.35860 Eigenvalues --- 0.36133 0.36486 0.36811 0.37145 0.38229 Eigenvalues --- 0.39078 0.40228 0.40754 0.42656 0.43692 Eigenvalues --- 0.44125 0.44841 0.46095 0.46439 0.48495 Eigenvalues --- 0.48522 0.51857 0.51887 0.52122 0.64421 Eigenvalues --- 2.81243 Eigenvectors required to have negative eigenvalues: R16 R32 D34 D35 D23 1 -0.83158 -0.31359 -0.17765 -0.16966 0.16896 D26 D37 D36 R14 D27 1 0.13091 0.10101 0.09301 0.08879 -0.08346 RFO step: Lambda0=5.565260175D-05 Lambda=-3.92307741D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15887605 RMS(Int)= 0.01595088 Iteration 2 RMS(Cart)= 0.06284722 RMS(Int)= 0.00113844 Iteration 3 RMS(Cart)= 0.00240550 RMS(Int)= 0.00017067 Iteration 4 RMS(Cart)= 0.00000222 RMS(Int)= 0.00017067 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69684 -0.00002 0.00000 -0.00036 -0.00036 2.69649 R2 2.05497 0.00000 0.00000 0.00003 0.00003 2.05500 R3 2.06534 0.00001 0.00000 0.00008 0.00008 2.06542 R4 2.06536 0.00001 0.00000 0.00014 0.00014 2.06550 R5 2.58225 0.00006 0.00000 0.00097 0.00097 2.58322 R6 2.63511 -0.00004 0.00000 0.00072 0.00070 2.63581 R7 2.64131 0.00011 0.00000 0.00250 0.00248 2.64379 R8 2.63610 -0.00005 0.00000 -0.00159 -0.00158 2.63452 R9 2.04324 0.00001 0.00000 -0.00012 -0.00012 2.04312 R10 2.63510 -0.00018 0.00000 -0.00541 -0.00538 2.62972 R11 2.04060 0.00057 0.00000 0.00445 0.00445 2.04505 R12 2.81895 -0.00078 0.00000 -0.01479 -0.01479 2.80416 R13 2.65389 -0.00028 0.00000 -0.00266 -0.00263 2.65126 R14 2.59878 -0.00043 0.00000 -0.00063 -0.00063 2.59815 R15 2.04455 -0.00049 0.00000 -0.00447 -0.00439 2.04016 R16 4.25759 0.00070 0.00000 -0.07630 -0.07608 4.18151 R17 2.70819 0.00069 0.00000 0.00414 0.00414 2.71233 R18 2.05322 -0.00010 0.00000 -0.00137 -0.00137 2.05185 R19 2.68556 0.00010 0.00000 0.00157 0.00158 2.68714 R20 2.68689 -0.00054 0.00000 0.00447 0.00450 2.69139 R21 2.59727 0.00002 0.00000 -0.00036 -0.00038 2.59689 R22 2.04826 -0.00005 0.00000 -0.00025 -0.00025 2.04800 R23 2.65016 -0.00026 0.00000 -0.00089 -0.00092 2.64924 R24 2.04181 -0.00000 0.00000 0.00008 0.00008 2.04188 R25 2.65064 -0.00018 0.00000 0.00088 0.00087 2.65151 R26 2.69371 0.00014 0.00000 -0.00109 -0.00109 2.69261 R27 2.59854 0.00019 0.00000 -0.00040 -0.00038 2.59816 R28 2.04211 0.00000 0.00000 -0.00005 -0.00005 2.04206 R29 2.04132 -0.00017 0.00000 -0.00081 -0.00081 2.04051 R30 2.35143 -0.00022 0.00000 0.00031 0.00031 2.35174 R31 2.35128 -0.00025 0.00000 0.00024 0.00024 2.35152 R32 4.39145 0.00056 0.00000 -0.09280 -0.09306 4.29839 R33 2.61743 0.00017 0.00000 -0.00006 -0.00006 2.61737 R34 2.04736 0.00001 0.00000 -0.00137 -0.00137 2.04598 R35 2.04757 -0.00001 0.00000 0.00012 0.00012 2.04769 R36 1.82300 -0.00004 0.00000 0.00057 0.00057 1.82357 A1 1.84770 0.00001 0.00000 0.00035 0.00035 1.84805 A2 1.94084 0.00000 0.00000 0.00012 0.00012 1.94096 A3 1.94080 0.00000 0.00000 0.00021 0.00021 1.94101 A4 1.91063 -0.00000 0.00000 0.00012 0.00012 1.91075 A5 1.91049 -0.00001 0.00000 -0.00041 -0.00041 1.91007 A6 1.91220 -0.00001 0.00000 -0.00037 -0.00037 1.91183 A7 2.06368 -0.00006 0.00000 -0.00059 -0.00059 2.06309 A8 2.17640 -0.00009 0.00000 -0.00188 -0.00187 2.17453 A9 2.02555 0.00006 0.00000 -0.00133 -0.00132 2.02423 A10 2.08124 0.00003 0.00000 0.00322 0.00319 2.08443 A11 2.09352 -0.00023 0.00000 -0.00870 -0.00870 2.08482 A12 2.11116 0.00009 0.00000 0.00200 0.00199 2.11315 A13 2.07850 0.00014 0.00000 0.00671 0.00671 2.08521 A14 2.12211 0.00019 0.00000 0.00471 0.00474 2.12685 A15 2.10125 0.00011 0.00000 0.00523 0.00517 2.10643 A16 2.05943 -0.00029 0.00000 -0.01027 -0.01030 2.04913 A17 2.15464 -0.00003 0.00000 -0.04196 -0.04207 2.11257 A18 2.05128 0.00017 0.00000 0.00654 0.00647 2.05775 A19 2.07604 -0.00015 0.00000 0.03404 0.03382 2.10986 A20 2.17409 0.00241 0.00000 -0.01571 -0.01538 2.15871 A21 2.00174 -0.00077 0.00000 -0.00110 -0.00141 2.00032 A22 1.75463 -0.00226 0.00000 -0.04231 -0.04206 1.71257 A23 2.02092 -0.00120 0.00000 0.01895 0.01892 2.03984 A24 1.90616 0.00063 0.00000 0.05179 0.05146 1.95762 A25 2.24545 0.00220 0.00000 -0.01700 -0.01700 2.22845 A26 2.03217 -0.00116 0.00000 0.00933 0.00933 2.04150 A27 2.00449 -0.00105 0.00000 0.00756 0.00756 2.01206 A28 2.07591 -0.00047 0.00000 0.00070 0.00053 2.07644 A29 2.16945 0.00076 0.00000 0.00021 0.00005 2.16950 A30 2.03701 -0.00029 0.00000 -0.00210 -0.00220 2.03480 A31 2.13167 0.00023 0.00000 0.00205 0.00203 2.13371 A32 2.07146 -0.00007 0.00000 -0.00068 -0.00069 2.07078 A33 2.07999 -0.00016 0.00000 -0.00147 -0.00149 2.07851 A34 2.08475 -0.00009 0.00000 -0.00075 -0.00079 2.08396 A35 2.11081 0.00002 0.00000 0.00015 0.00017 2.11098 A36 2.08763 0.00006 0.00000 0.00060 0.00062 2.08824 A37 2.09695 -0.00005 0.00000 -0.00027 -0.00031 2.09665 A38 2.09300 -0.00001 0.00000 -0.00022 -0.00022 2.09278 A39 2.09317 0.00006 0.00000 0.00038 0.00038 2.09355 A40 2.09356 0.00001 0.00000 0.00185 0.00185 2.09541 A41 2.08375 0.00001 0.00000 -0.00085 -0.00087 2.08288 A42 2.10579 -0.00002 0.00000 -0.00112 -0.00114 2.10465 A43 2.12189 0.00019 0.00000 -0.00153 -0.00159 2.12030 A44 2.08453 -0.00005 0.00000 0.00503 0.00489 2.08943 A45 2.07652 -0.00014 0.00000 -0.00406 -0.00419 2.07233 A46 2.07718 -0.00002 0.00000 0.00016 0.00016 2.07734 A47 2.07772 -0.00003 0.00000 0.00047 0.00047 2.07819 A48 2.12828 0.00006 0.00000 -0.00062 -0.00062 2.12766 A49 2.12107 -0.00026 0.00000 -0.00937 -0.00934 2.11173 A50 2.08418 0.00009 0.00000 0.00350 0.00347 2.08766 A51 2.07791 0.00017 0.00000 0.00583 0.00579 2.08370 A52 2.09711 0.00010 0.00000 0.00362 0.00361 2.10072 A53 2.07807 -0.00002 0.00000 -0.00232 -0.00232 2.07575 A54 2.10801 -0.00009 0.00000 -0.00130 -0.00130 2.10672 A55 1.57495 -0.00020 0.00000 0.02167 0.02081 1.59577 A56 1.48922 -0.00020 0.00000 0.07740 0.07794 1.56716 D1 -3.14024 0.00001 0.00000 0.01046 0.01046 -3.12978 D2 -1.06658 0.00001 0.00000 0.01088 0.01088 -1.05571 D3 1.06948 0.00001 0.00000 0.01063 0.01063 1.08011 D4 -0.00258 0.00004 0.00000 -0.00992 -0.00992 -0.01250 D5 3.13956 -0.00001 0.00000 -0.00837 -0.00838 3.13118 D6 3.14035 -0.00002 0.00000 -0.00706 -0.00700 3.13335 D7 -0.00497 0.00004 0.00000 -0.00663 -0.00669 -0.01166 D8 -0.00181 0.00003 0.00000 -0.00866 -0.00860 -0.01041 D9 3.13605 0.00009 0.00000 -0.00823 -0.00828 3.12777 D10 3.13661 0.00001 0.00000 0.00409 0.00415 3.14076 D11 -0.00527 0.00002 0.00000 0.00280 0.00274 -0.00253 D12 -0.00447 -0.00004 0.00000 0.00555 0.00561 0.00114 D13 3.13684 -0.00003 0.00000 0.00426 0.00420 3.14104 D14 0.00779 0.00006 0.00000 0.00291 0.00283 0.01062 D15 3.11901 0.00029 0.00000 -0.01003 -0.01028 3.10873 D16 -3.13015 0.00001 0.00000 0.00250 0.00253 -3.12762 D17 -0.01892 0.00023 0.00000 -0.01044 -0.01058 -0.02950 D18 -3.09495 0.00021 0.00000 0.03512 0.03456 -3.06038 D19 -0.00716 -0.00014 0.00000 0.00579 0.00584 -0.00132 D20 0.07631 -0.00001 0.00000 0.04752 0.04701 0.12333 D21 -3.11909 -0.00037 0.00000 0.01818 0.01829 -3.10080 D22 -2.26476 -0.00063 0.00000 -0.29113 -0.29122 -2.55598 D23 1.33180 -0.00135 0.00000 -0.30172 -0.30170 1.03009 D24 -0.12991 -0.00029 0.00000 -0.26942 -0.26919 -0.39910 D25 0.93136 -0.00029 0.00000 -0.26056 -0.26075 0.67061 D26 -1.75526 -0.00100 0.00000 -0.27115 -0.27123 -2.02650 D27 3.06621 0.00006 0.00000 -0.23885 -0.23872 2.82749 D28 0.00074 0.00013 0.00000 -0.00900 -0.00892 -0.00818 D29 -3.13380 0.00008 0.00000 -0.00078 -0.00059 -3.13440 D30 3.09103 -0.00020 0.00000 -0.03936 -0.04002 3.05101 D31 -0.04352 -0.00026 0.00000 -0.03114 -0.03169 -0.07521 D32 0.44186 -0.00095 0.00000 0.02710 0.02703 0.46889 D33 -2.75238 -0.00105 0.00000 0.02473 0.02465 -2.72773 D34 3.12404 -0.00012 0.00000 0.03304 0.03278 -3.12637 D35 -0.07020 -0.00022 0.00000 0.03066 0.03040 -0.03980 D36 -1.62414 -0.00017 0.00000 0.04966 0.05000 -1.57414 D37 1.46481 -0.00027 0.00000 0.04729 0.04762 1.51243 D38 -2.91841 -0.00066 0.00000 0.13373 0.13436 -2.78405 D39 -0.60539 0.00116 0.00000 0.11723 0.11707 -0.48832 D40 -2.90877 -0.00090 0.00000 0.05731 0.05730 -2.85147 D41 0.27780 -0.00101 0.00000 0.09010 0.09012 0.36792 D42 0.28477 -0.00080 0.00000 0.05960 0.05958 0.34435 D43 -2.81184 -0.00090 0.00000 0.09239 0.09240 -2.71944 D44 -3.13356 -0.00005 0.00000 0.00709 0.00709 -3.12647 D45 0.01932 -0.00007 0.00000 0.01732 0.01732 0.03664 D46 -0.03356 0.00007 0.00000 -0.02318 -0.02317 -0.05673 D47 3.11932 0.00005 0.00000 -0.01295 -0.01294 3.10638 D48 3.12585 0.00002 0.00000 -0.01278 -0.01279 3.11306 D49 0.00786 -0.00007 0.00000 0.01530 0.01536 0.02322 D50 0.02832 -0.00008 0.00000 0.01928 0.01925 0.04757 D51 -3.08967 -0.00017 0.00000 0.04737 0.04741 -3.04226 D52 0.01376 -0.00003 0.00000 0.00956 0.00956 0.02332 D53 -3.12613 -0.00002 0.00000 0.01082 0.01082 -3.11532 D54 -3.13917 -0.00001 0.00000 -0.00071 -0.00071 -3.13988 D55 0.00412 0.00000 0.00000 0.00054 0.00055 0.00467 D56 0.01258 -0.00001 0.00000 0.00884 0.00884 0.02142 D57 -3.14132 0.00001 0.00000 -0.00113 -0.00112 3.14075 D58 -3.13069 -0.00002 0.00000 0.00760 0.00761 -3.12308 D59 -0.00140 -0.00000 0.00000 -0.00237 -0.00236 -0.00376 D60 -0.01758 0.00000 0.00000 -0.01252 -0.01251 -0.03009 D61 3.11023 0.00003 0.00000 -0.02254 -0.02252 3.08771 D62 3.13632 -0.00001 0.00000 -0.00255 -0.00254 3.13378 D63 -0.01905 0.00001 0.00000 -0.01256 -0.01255 -0.03160 D64 0.00068 -0.00005 0.00000 -0.00906 -0.00906 -0.00838 D65 3.14128 -0.00004 0.00000 -0.00866 -0.00867 3.13262 D66 3.12999 -0.00003 0.00000 -0.01901 -0.01901 3.11098 D67 -0.01259 -0.00002 0.00000 -0.01862 -0.01862 -0.03120 D68 -0.00366 0.00003 0.00000 -0.00211 -0.00212 -0.00578 D69 3.11443 0.00013 0.00000 -0.02994 -0.02989 3.08454 D70 -3.13129 0.00001 0.00000 0.00803 0.00801 -3.12328 D71 -0.01320 0.00010 0.00000 -0.01981 -0.01976 -0.03296 D72 1.73916 0.00004 0.00000 -0.10872 -0.10789 1.63127 D73 0.00504 -0.00004 0.00000 0.00341 0.00329 0.00833 D74 -3.13627 -0.00005 0.00000 0.00473 0.00473 -3.13154 D75 3.13961 0.00001 0.00000 -0.00479 -0.00503 3.13458 D76 -0.00170 0.00000 0.00000 -0.00347 -0.00359 -0.00529 Item Value Threshold Converged? Maximum Force 0.002415 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.929009 0.001800 NO RMS Displacement 0.213923 0.001200 NO Predicted change in Energy=-1.643176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.000140 0.124027 0.897276 2 8 0 -0.073605 -0.837498 1.400367 3 6 0 1.100489 -0.385299 1.934839 4 6 0 1.469724 0.957481 2.012933 5 6 0 2.691746 1.299922 2.589980 6 6 0 3.566812 0.336757 3.083025 7 6 0 4.815202 0.724806 3.785087 8 6 0 5.983772 0.003565 3.717554 9 6 0 6.424193 -0.855896 2.655736 10 6 0 7.471923 -1.783106 2.909795 11 6 0 7.957641 -2.625088 1.938397 12 6 0 7.428638 -2.557751 0.641863 13 6 0 6.430574 -1.620088 0.336244 14 6 0 5.943491 -0.788459 1.316786 15 1 0 5.214456 -0.039031 1.046935 16 1 0 6.067500 -1.545049 -0.678775 17 7 0 7.925016 -3.424995 -0.373889 18 8 0 8.833372 -4.227515 -0.091762 19 8 0 7.437584 -3.358660 -1.516897 20 1 0 8.738103 -3.338470 2.160843 21 1 0 7.885634 -1.838372 3.909953 22 1 0 6.686087 0.126099 4.536504 23 1 0 4.665825 1.330584 4.666152 24 6 0 3.183844 -1.009446 2.985864 25 6 0 1.968522 -1.366574 2.425665 26 1 0 1.673355 -2.407204 2.361383 27 1 0 3.840589 -1.781347 3.366743 28 1 0 3.011808 2.332778 2.633670 29 1 0 0.825106 1.736654 1.630454 30 1 0 -1.853842 -0.445280 0.537205 31 1 0 -1.324941 0.809540 1.684145 32 1 0 -0.568523 0.694373 0.070780 33 8 0 5.036246 2.754177 2.931213 34 1 0 5.976127 2.769857 3.149353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426920 0.000000 3 C 2.397623 1.366982 0.000000 4 C 2.835412 2.445209 1.394809 0.000000 5 C 4.228238 3.692006 2.408584 1.394126 0.000000 6 C 5.067525 4.178857 2.814683 2.434784 1.391589 7 C 6.520629 5.659339 4.295910 3.793006 2.503619 8 C 7.532829 6.539767 5.213035 4.918569 3.713408 9 C 7.692409 6.617980 5.392863 5.314913 4.310805 10 C 8.914216 7.752905 6.595421 6.658947 5.697143 11 C 9.427799 8.245353 7.213681 7.411708 6.599993 12 C 8.848812 7.734226 6.814455 7.053038 6.412094 13 C 7.653248 6.636953 5.700001 5.836538 5.252106 14 C 7.015884 6.017876 4.898897 4.852578 4.068931 15 H 6.218536 5.359669 4.222913 3.993646 3.246205 16 H 7.431103 6.522011 5.731247 5.886212 5.493117 17 N 9.688645 8.591918 7.819472 8.159278 7.648299 18 O 10.798707 9.646393 8.869454 9.248634 8.686994 19 O 9.442062 8.443023 7.804750 8.167259 7.816124 20 H 10.412438 9.191266 8.191791 8.444312 7.632645 21 H 9.585626 8.405311 7.214616 7.251164 6.210289 22 H 8.504239 7.513807 6.182968 5.854063 4.595821 23 H 6.911105 6.150457 4.807904 4.170592 2.865033 24 C 4.811724 3.626891 2.415487 2.784530 2.394173 25 C 3.656613 2.345514 1.399032 2.412547 2.767716 26 H 3.962110 2.537596 2.144344 3.388803 3.851254 27 H 5.758592 4.480892 3.392262 3.867167 3.378967 28 H 4.897895 4.592544 3.395504 2.157494 1.082193 29 H 2.543548 2.736216 2.161289 1.081172 2.143775 30 H 1.087460 2.016960 3.268800 3.897640 5.284126 31 H 1.092972 2.087848 2.715364 2.817825 4.146660 32 H 1.093015 2.087912 2.725071 2.827655 4.164422 33 O 6.891484 6.430723 5.132178 4.097736 2.779925 34 H 7.793624 7.257494 5.933119 4.988370 3.641534 6 7 8 9 10 6 C 0.000000 7 C 1.483898 0.000000 8 C 2.520980 1.374884 0.000000 9 C 3.125640 2.522480 1.435305 0.000000 10 C 4.446765 3.756851 2.461557 1.421971 0.000000 11 C 5.418678 4.950452 3.737829 2.448688 1.374216 12 C 5.408433 5.242622 4.255332 2.821507 2.396970 13 C 4.424384 4.472412 3.777451 2.442145 2.781033 14 C 3.167698 3.107333 2.528361 1.424222 2.421385 15 H 2.646055 2.870597 2.779544 2.172320 3.407082 16 H 4.893441 5.162030 4.661858 3.423612 3.860947 17 N 6.715279 6.647471 5.680084 4.246335 3.699145 18 O 7.658231 7.463319 6.366564 4.971991 4.103415 19 O 7.056788 7.187671 6.388865 4.970075 4.698845 20 H 6.410925 5.876864 4.602052 3.429617 2.140864 21 H 4.905835 4.001627 2.654586 2.161973 1.083756 22 H 3.447732 2.103161 1.085790 2.137801 2.628457 23 H 2.168366 1.079609 2.097094 3.451714 4.544672 24 C 1.402985 2.511518 3.066131 3.260740 4.357977 25 C 2.426518 3.784903 4.434918 4.490739 5.540335 26 H 3.411051 4.659144 5.121592 5.006362 5.857785 27 H 2.154487 2.721339 2.811087 2.834960 3.659971 28 H 2.119918 2.676484 3.928436 4.670386 6.075309 29 H 3.403914 4.646198 5.828501 6.254782 7.629260 30 H 6.039559 7.509594 8.470199 8.554685 9.715393 31 H 5.109759 6.490185 7.629000 7.985409 9.252505 32 H 5.128597 6.540757 7.530521 7.614684 8.879565 33 O 2.833056 2.212761 3.013637 3.877488 5.149750 34 H 3.424788 2.436009 2.824055 3.686531 4.798361 11 12 13 14 15 11 C 0.000000 12 C 1.401919 0.000000 13 C 2.430813 1.403121 0.000000 14 C 2.795784 2.406570 1.374889 0.000000 15 H 3.873946 3.377964 2.117491 1.079793 0.000000 16 H 3.404218 2.149964 1.080610 2.137772 2.444146 17 N 2.446954 1.424870 2.448538 3.706231 4.564059 18 O 2.730608 2.302084 3.571457 4.707709 5.651246 19 O 3.570384 2.302559 2.733282 4.107068 4.747154 20 H 1.080517 2.152097 3.406859 3.876190 4.954107 21 H 2.123944 3.377390 3.864743 3.405694 4.309256 22 H 3.991997 4.787762 4.555946 3.428476 3.790786 23 H 5.824434 6.240768 5.528915 4.164255 3.908397 24 C 5.147487 5.090174 4.234929 3.232694 2.970612 25 C 6.139286 5.866321 4.933544 4.167039 3.768204 26 H 6.302272 6.008552 5.229901 4.684611 4.458185 27 H 4.438714 4.571856 3.989730 3.100056 3.210091 28 H 7.037407 6.884255 5.708877 4.480075 3.604839 29 H 8.366162 7.938883 6.660628 5.715982 4.770738 30 H 10.147910 9.520395 8.369713 7.843718 7.098288 31 H 9.900891 9.436639 8.238200 7.451084 6.624939 32 H 9.338216 8.651996 7.376622 6.793942 5.910465 33 O 6.201348 6.259492 5.273728 3.997466 3.374059 34 H 5.873520 6.064710 5.233710 4.002621 3.590286 16 17 18 19 20 16 H 0.000000 17 N 2.660361 0.000000 18 O 3.897468 1.244485 0.000000 19 O 2.422553 1.244370 2.175808 0.000000 20 H 4.290910 2.663355 2.423572 3.900964 0.000000 21 H 4.944499 4.568394 4.756041 5.653558 2.456905 22 H 5.511309 6.185239 6.707133 7.025095 4.675230 23 H 6.229141 7.657667 8.420133 8.240251 6.682820 24 C 4.693817 6.292975 7.193394 6.624799 6.079047 25 C 5.145000 6.895972 7.851662 7.030138 7.055901 26 H 5.412428 6.899339 7.784426 7.012322 7.128684 27 H 4.623979 5.777235 6.547738 6.267074 5.278681 28 H 5.945342 8.144752 9.184554 8.319084 8.073232 29 H 6.601879 9.003818 10.132604 8.921486 9.415611 30 H 8.089237 10.263277 11.354181 9.951769 11.099371 31 H 8.110220 10.379234 11.476807 10.217750 10.894865 32 H 7.043695 9.450245 10.613530 9.112933 10.355939 33 O 5.707788 7.579634 8.502973 7.932142 7.170604 34 H 5.768997 7.388342 8.223861 7.840182 6.776232 21 22 23 24 25 21 H 0.000000 22 H 2.385503 0.000000 23 H 4.580534 2.355642 0.000000 24 C 4.862910 3.994954 3.239657 0.000000 25 C 6.118654 5.379511 4.423787 1.385053 0.000000 26 H 6.427601 6.022977 5.313934 2.150646 1.083589 27 H 4.081754 3.619882 3.471828 1.082688 2.135954 28 H 6.540762 4.689407 2.805557 3.365130 3.849276 29 H 8.235775 6.737219 4.912380 3.865469 3.401439 30 H 10.400650 9.447288 7.918835 5.629609 4.361826 31 H 9.838717 8.531097 6.712163 5.033123 4.016494 32 H 9.624283 8.537856 6.994327 5.047868 4.028596 33 O 5.492581 3.493670 2.274608 4.195145 5.162084 34 H 5.045840 3.068825 2.467605 4.701777 5.804713 26 27 28 29 30 26 H 0.000000 27 H 2.469686 0.000000 28 H 4.932852 4.260317 0.000000 29 H 4.292475 4.948148 2.478603 0.000000 30 H 4.429208 6.497531 5.982251 3.623920 0.000000 31 H 4.449255 6.018848 4.693532 2.342034 1.780388 32 H 4.460118 6.035961 4.698037 2.336907 1.780002 33 O 6.186566 4.710654 2.089129 4.523387 7.964993 34 H 6.777662 5.032022 3.040420 5.468783 8.858264 31 32 33 34 31 H 0.000000 32 H 1.785603 0.000000 33 O 6.767680 6.621050 0.000000 34 H 7.700343 7.524473 0.964991 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.282088 -2.439873 0.369825 2 8 0 4.156012 -2.275240 -0.490960 3 6 0 3.415553 -1.132069 -0.374683 4 6 0 3.672857 -0.111626 0.540731 5 6 0 2.852035 1.015082 0.559913 6 6 0 1.768772 1.149476 -0.303220 7 6 0 0.968762 2.398758 -0.338323 8 6 0 -0.382901 2.431931 -0.587749 9 6 0 -1.346766 1.398140 -0.338068 10 6 0 -2.614907 1.469839 -0.977349 11 6 0 -3.593466 0.526868 -0.773154 12 6 0 -3.354750 -0.531649 0.114503 13 6 0 -2.136329 -0.609820 0.805942 14 6 0 -1.159128 0.332453 0.587952 15 1 0 -0.251090 0.282920 1.170160 16 1 0 -1.985144 -1.402737 1.524373 17 7 0 -4.362230 -1.514800 0.335078 18 8 0 -5.448822 -1.410441 -0.262559 19 8 0 -4.130204 -2.453010 1.118903 20 1 0 -4.541127 0.588852 -1.288531 21 1 0 -2.805440 2.286859 -1.663426 22 1 0 -0.789310 3.360866 -0.976146 23 1 0 1.532097 3.286660 -0.582939 24 6 0 1.518374 0.108210 -1.209549 25 6 0 2.330403 -1.013116 -1.249664 26 1 0 2.138221 -1.810403 -1.957875 27 1 0 0.686777 0.186874 -1.898368 28 1 0 3.014831 1.804823 1.281681 29 1 0 4.496493 -0.181684 1.237617 30 1 0 5.724383 -3.396452 0.101682 31 1 0 6.015541 -1.643889 0.218023 32 1 0 4.977769 -2.461259 1.419403 33 8 0 1.462564 3.143250 1.686079 34 1 0 0.681628 3.710063 1.694452 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5139917 0.1676372 0.1391180 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1430.8705210080 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.32D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.26D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999861 0.015722 -0.004923 0.002470 Ang= 1.91 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= 21083403. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 894. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2139 430. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 875. Iteration 1 A^-1*A deviation from orthogonality is 5.31D-13 for 1261 1221. Error on total polarization charges = 0.02542 SCF Done: E(RB3LYP) = -935.940051690 A.U. after 18 cycles NFock= 18 Conv=0.30D-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 -0.000066550 0.000074555 -0.000085150 2 8 0.000316522 -0.000037667 0.000144701 3 6 -0.000278569 -0.000828609 -0.000377763 4 6 0.000666966 -0.000566642 0.000766941 5 6 -0.004639142 0.002266587 -0.002028955 6 6 0.000922712 0.002984442 0.000750240 7 6 -0.002042540 -0.004398466 -0.001231385 8 6 0.001352434 -0.000830442 -0.001596822 9 6 0.003616609 0.002482815 0.000066900 10 6 -0.000495130 -0.000121512 0.000162743 11 6 -0.000050217 0.000016939 0.000133027 12 6 0.000077973 -0.000257347 -0.000521528 13 6 -0.000084044 0.000155483 -0.000029278 14 6 0.001720217 -0.001026151 0.001137236 15 1 -0.001181398 -0.000655701 0.000751004 16 1 -0.000053668 -0.000036920 -0.000047706 17 7 -0.000207048 0.000346584 0.000400480 18 8 0.000252944 -0.000274888 0.000068559 19 8 -0.000141556 0.000051756 -0.000351298 20 1 0.000036516 0.000077435 -0.000017771 21 1 0.000011050 0.000073342 0.000092885 22 1 0.000153249 -0.000532143 0.000271376 23 1 0.000818173 -0.000892442 0.001220670 24 6 -0.001872667 0.000823197 0.000648210 25 6 -0.000154910 -0.000612394 -0.000414789 26 1 -0.000128208 0.000013784 -0.000030780 27 1 -0.000657382 -0.000122683 0.000265027 28 1 -0.001914704 -0.001447576 0.000063907 29 1 0.000096615 0.000054769 0.000095902 30 1 0.000007365 -0.000012835 0.000001693 31 1 -0.000025714 -0.000040738 -0.000009028 32 1 -0.000007973 -0.000028071 0.000023042 33 8 0.003784806 0.002829593 -0.000324897 34 1 0.000167267 0.000471945 0.000002608 ------------------------------------------------------------------- Cartesian Forces: Max 0.004639142 RMS 0.001169028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008291280 RMS 0.001671095 Search for a saddle point. Step number 25 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 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 --- -0.01873 -0.00490 0.00190 0.00397 0.00629 Eigenvalues --- 0.01080 0.01273 0.01406 0.01542 0.01670 Eigenvalues --- 0.01711 0.01743 0.01778 0.01870 0.01989 Eigenvalues --- 0.02058 0.02291 0.02329 0.02357 0.02416 Eigenvalues --- 0.02536 0.02598 0.02764 0.02812 0.02949 Eigenvalues --- 0.03077 0.03267 0.03886 0.06298 0.08520 Eigenvalues --- 0.08557 0.08956 0.09415 0.10797 0.10919 Eigenvalues --- 0.10945 0.11189 0.11254 0.11419 0.11772 Eigenvalues --- 0.11909 0.12449 0.12553 0.12756 0.14748 Eigenvalues --- 0.17148 0.17570 0.17633 0.17939 0.18272 Eigenvalues --- 0.18564 0.19104 0.19618 0.19957 0.21866 Eigenvalues --- 0.21977 0.23148 0.24684 0.25843 0.26443 Eigenvalues --- 0.27725 0.31447 0.32006 0.32138 0.32882 Eigenvalues --- 0.33088 0.33831 0.34162 0.34747 0.35204 Eigenvalues --- 0.35319 0.35407 0.35521 0.35590 0.35863 Eigenvalues --- 0.36146 0.36493 0.36829 0.37150 0.38301 Eigenvalues --- 0.39136 0.40230 0.40752 0.42674 0.43685 Eigenvalues --- 0.44125 0.44839 0.46094 0.46441 0.48496 Eigenvalues --- 0.48529 0.51857 0.51887 0.52124 0.64421 Eigenvalues --- 2.82232 Eigenvectors required to have negative eigenvalues: R16 D23 R32 D26 D35 1 0.81628 -0.25778 0.24413 -0.20277 0.17146 D34 D36 D37 R14 D41 1 0.14087 -0.13781 -0.10723 -0.09268 0.08917 RFO step: Lambda0=3.041602562D-04 Lambda=-5.61799752D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.981 Iteration 1 RMS(Cart)= 0.13293280 RMS(Int)= 0.01931513 Iteration 2 RMS(Cart)= 0.03070690 RMS(Int)= 0.00139424 Iteration 3 RMS(Cart)= 0.00135505 RMS(Int)= 0.00043015 Iteration 4 RMS(Cart)= 0.00000238 RMS(Int)= 0.00043015 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69649 0.00008 0.00000 0.00145 0.00145 2.69794 R2 2.05500 -0.00000 0.00000 -0.00014 -0.00014 2.05486 R3 2.06542 -0.00002 0.00000 -0.00040 -0.00040 2.06502 R4 2.06550 -0.00004 0.00000 -0.00029 -0.00029 2.06521 R5 2.58322 -0.00021 0.00000 -0.00406 -0.00406 2.57916 R6 2.63581 -0.00000 0.00000 0.00006 0.00002 2.63583 R7 2.64379 -0.00142 0.00000 -0.00514 -0.00517 2.63862 R8 2.63452 0.00004 0.00000 -0.00111 -0.00112 2.63339 R9 2.04312 -0.00005 0.00000 0.00001 0.00001 2.04313 R10 2.62972 0.00520 0.00000 0.02434 0.02437 2.65409 R11 2.04505 -0.00194 0.00000 -0.00491 -0.00491 2.04014 R12 2.80416 0.00592 0.00000 0.01751 0.01751 2.82167 R13 2.65126 0.00148 0.00000 0.00664 0.00668 2.65793 R14 2.59815 0.00452 0.00000 0.02919 0.02919 2.62735 R15 2.04016 -0.00008 0.00000 -0.00031 -0.00043 2.03973 R16 4.18151 0.00214 0.00000 -0.19320 -0.19334 3.98817 R17 2.71233 -0.00078 0.00000 -0.02853 -0.02853 2.68381 R18 2.05185 0.00024 0.00000 0.00089 0.00089 2.05274 R19 2.68714 -0.00020 0.00000 0.00789 0.00788 2.69502 R20 2.69139 -0.00177 0.00000 -0.00757 -0.00757 2.68381 R21 2.59689 0.00018 0.00000 -0.00553 -0.00553 2.59136 R22 2.04800 0.00009 0.00000 0.00059 0.00059 2.04859 R23 2.64924 0.00022 0.00000 0.00958 0.00958 2.65882 R24 2.04188 -0.00003 0.00000 0.00018 0.00018 2.04206 R25 2.65151 -0.00011 0.00000 0.00533 0.00534 2.65685 R26 2.69261 -0.00019 0.00000 -0.01687 -0.01687 2.67574 R27 2.59816 -0.00003 0.00000 -0.00353 -0.00352 2.59464 R28 2.04206 0.00006 0.00000 0.00050 0.00050 2.04256 R29 2.04051 0.00015 0.00000 -0.00046 -0.00046 2.04005 R30 2.35174 0.00038 0.00000 0.00838 0.00838 2.36012 R31 2.35152 0.00038 0.00000 0.00851 0.00851 2.36003 R32 4.29839 0.00160 0.00000 -0.09358 -0.09339 4.20499 R33 2.61737 0.00004 0.00000 -0.00185 -0.00184 2.61553 R34 2.04598 -0.00022 0.00000 -0.00103 -0.00103 2.04495 R35 2.04769 0.00002 0.00000 -0.00015 -0.00015 2.04754 R36 1.82357 0.00017 0.00000 0.00032 0.00032 1.82389 A1 1.84805 -0.00003 0.00000 -0.00064 -0.00064 1.84741 A2 1.94096 0.00001 0.00000 0.00000 0.00000 1.94096 A3 1.94101 -0.00000 0.00000 -0.00083 -0.00083 1.94018 A4 1.91075 -0.00001 0.00000 0.00008 0.00008 1.91082 A5 1.91007 0.00001 0.00000 0.00043 0.00043 1.91051 A6 1.91183 0.00003 0.00000 0.00092 0.00092 1.91274 A7 2.06309 0.00027 0.00000 0.00157 0.00157 2.06465 A8 2.17453 0.00051 0.00000 0.00337 0.00339 2.17792 A9 2.02423 -0.00006 0.00000 0.00421 0.00424 2.02847 A10 2.08443 -0.00045 0.00000 -0.00757 -0.00764 2.07679 A11 2.08482 0.00135 0.00000 0.01241 0.01237 2.09719 A12 2.11315 -0.00054 0.00000 -0.00296 -0.00294 2.11021 A13 2.08521 -0.00081 0.00000 -0.00946 -0.00945 2.07577 A14 2.12685 0.00018 0.00000 0.00055 0.00059 2.12744 A15 2.10643 -0.00131 0.00000 -0.02469 -0.02470 2.08173 A16 2.04913 0.00114 0.00000 0.02384 0.02379 2.07292 A17 2.11257 0.00829 0.00000 0.05192 0.05157 2.16414 A18 2.05775 -0.00378 0.00000 -0.02385 -0.02387 2.03388 A19 2.10986 -0.00457 0.00000 -0.03054 -0.03066 2.07920 A20 2.15871 0.00511 0.00000 0.02170 0.02134 2.18005 A21 2.00032 -0.00201 0.00000 -0.01939 -0.02143 1.97890 A22 1.71257 0.00497 0.00000 0.09464 0.09533 1.80791 A23 2.03984 -0.00296 0.00000 -0.03654 -0.03724 2.00260 A24 1.95762 -0.00661 0.00000 -0.06424 -0.06579 1.89183 A25 2.22845 0.00688 0.00000 -0.00516 -0.00566 2.22279 A26 2.04150 -0.00316 0.00000 -0.00741 -0.00790 2.03360 A27 2.01206 -0.00373 0.00000 0.00989 0.00936 2.02141 A28 2.07644 -0.00048 0.00000 0.01508 0.01505 2.09149 A29 2.16950 0.00066 0.00000 -0.01736 -0.01736 2.15214 A30 2.03480 -0.00015 0.00000 0.00107 0.00094 2.03574 A31 2.13371 0.00002 0.00000 -0.00395 -0.00401 2.12969 A32 2.07078 -0.00008 0.00000 -0.00038 -0.00035 2.07043 A33 2.07851 0.00007 0.00000 0.00426 0.00429 2.08280 A34 2.08396 0.00000 0.00000 0.00322 0.00317 2.08713 A35 2.11098 -0.00001 0.00000 -0.00002 0.00001 2.11099 A36 2.08824 0.00001 0.00000 -0.00320 -0.00317 2.08507 A37 2.09665 -0.00039 0.00000 -0.00485 -0.00489 2.09175 A38 2.09278 0.00028 0.00000 0.00248 0.00249 2.09527 A39 2.09355 0.00012 0.00000 0.00227 0.00229 2.09584 A40 2.09541 -0.00018 0.00000 -0.00054 -0.00059 2.09482 A41 2.08288 0.00009 0.00000 -0.00214 -0.00212 2.08076 A42 2.10465 0.00009 0.00000 0.00278 0.00280 2.10745 A43 2.12030 0.00072 0.00000 0.00348 0.00340 2.12370 A44 2.08943 -0.00086 0.00000 -0.00976 -0.00975 2.07968 A45 2.07233 0.00018 0.00000 0.00673 0.00675 2.07908 A46 2.07734 0.00005 0.00000 0.00286 0.00286 2.08020 A47 2.07819 -0.00004 0.00000 0.00314 0.00314 2.08133 A48 2.12766 -0.00001 0.00000 -0.00600 -0.00600 2.12165 A49 2.11173 0.00270 0.00000 0.02016 0.02022 2.13195 A50 2.08766 -0.00089 0.00000 -0.00387 -0.00391 2.08374 A51 2.08370 -0.00180 0.00000 -0.01634 -0.01637 2.06733 A52 2.10072 0.00000 0.00000 -0.00162 -0.00164 2.09908 A53 2.07575 -0.00013 0.00000 0.00298 0.00299 2.07874 A54 2.10672 0.00013 0.00000 -0.00136 -0.00136 2.10536 A55 1.59577 0.00040 0.00000 0.07844 0.07864 1.67441 A56 1.56716 0.00027 0.00000 -0.08107 -0.08207 1.48509 D1 -3.12978 -0.00002 0.00000 0.00534 0.00534 -3.12444 D2 -1.05571 -0.00005 0.00000 0.00505 0.00505 -1.05066 D3 1.08011 -0.00000 0.00000 0.00564 0.00564 1.08575 D4 -0.01250 0.00012 0.00000 0.00648 0.00650 -0.00601 D5 3.13118 -0.00010 0.00000 0.00155 0.00153 3.13271 D6 3.13335 0.00008 0.00000 -0.00097 -0.00106 3.13228 D7 -0.01166 0.00011 0.00000 -0.00559 -0.00551 -0.01716 D8 -0.01041 0.00030 0.00000 0.00412 0.00404 -0.00636 D9 3.12777 0.00033 0.00000 -0.00050 -0.00040 3.12737 D10 3.14076 0.00003 0.00000 0.00345 0.00336 -3.13907 D11 -0.00253 -0.00007 0.00000 0.00151 0.00158 -0.00095 D12 0.00114 -0.00017 0.00000 -0.00121 -0.00132 -0.00017 D13 3.14104 -0.00027 0.00000 -0.00316 -0.00310 3.13794 D14 0.01062 0.00005 0.00000 0.00080 0.00094 0.01156 D15 3.10873 0.00038 0.00000 -0.00692 -0.00650 3.10223 D16 -3.12762 0.00002 0.00000 0.00533 0.00528 -3.12234 D17 -0.02950 0.00035 0.00000 -0.00239 -0.00216 -0.03166 D18 -3.06038 0.00047 0.00000 0.02710 0.02774 -3.03264 D19 -0.00132 -0.00052 0.00000 -0.00839 -0.00828 -0.00960 D20 0.12333 0.00020 0.00000 0.03571 0.03630 0.15962 D21 -3.10080 -0.00079 0.00000 0.00022 0.00028 -3.10052 D22 -2.55598 -0.00040 0.00000 -0.18163 -0.18265 -2.73864 D23 1.03009 0.00016 0.00000 -0.08620 -0.08712 0.94298 D24 -0.39910 -0.00173 0.00000 -0.17032 -0.16893 -0.56803 D25 0.67061 0.00056 0.00000 -0.14556 -0.14622 0.52439 D26 -2.02650 0.00111 0.00000 -0.05013 -0.05068 -2.07718 D27 2.82749 -0.00078 0.00000 -0.13424 -0.13249 2.69500 D28 -0.00818 0.00065 0.00000 0.01130 0.01110 0.00291 D29 -3.13440 0.00051 0.00000 0.01568 0.01530 -3.11910 D30 3.05101 0.00030 0.00000 -0.02004 -0.01900 3.03201 D31 -0.07521 0.00017 0.00000 -0.01566 -0.01479 -0.09000 D32 0.46889 0.00193 0.00000 0.18011 0.17944 0.64833 D33 -2.72773 0.00148 0.00000 0.11814 0.11770 -2.61003 D34 -3.12637 0.00165 0.00000 0.08712 0.08670 -3.03967 D35 -0.03980 0.00120 0.00000 0.02515 0.02496 -0.01485 D36 -1.57414 -0.00299 0.00000 0.08773 0.08847 -1.48567 D37 1.51243 -0.00344 0.00000 0.02576 0.02673 1.53916 D38 -2.78405 -0.00298 0.00000 -0.35178 -0.34949 -3.13354 D39 -0.48832 0.00291 0.00000 -0.29744 -0.29793 -0.78625 D40 -2.85147 -0.00106 0.00000 -0.07182 -0.07197 -2.92344 D41 0.36792 -0.00161 0.00000 -0.05264 -0.05278 0.31514 D42 0.34435 -0.00063 0.00000 -0.01028 -0.01014 0.33422 D43 -2.71944 -0.00117 0.00000 0.00890 0.00905 -2.71039 D44 -3.12647 -0.00017 0.00000 -0.00833 -0.00812 -3.13459 D45 0.03664 -0.00033 0.00000 -0.00495 -0.00481 0.03183 D46 -0.05673 0.00037 0.00000 -0.02693 -0.02693 -0.08366 D47 3.10638 0.00021 0.00000 -0.02355 -0.02362 3.08276 D48 3.11306 0.00023 0.00000 0.00780 0.00797 3.12102 D49 0.02322 -0.00044 0.00000 -0.00263 -0.00245 0.02077 D50 0.04757 -0.00029 0.00000 0.02596 0.02598 0.07355 D51 -3.04226 -0.00096 0.00000 0.01553 0.01556 -3.02670 D52 0.02332 -0.00020 0.00000 0.00723 0.00722 0.03054 D53 -3.11532 -0.00017 0.00000 0.00537 0.00533 -3.10999 D54 -3.13988 -0.00004 0.00000 0.00378 0.00383 -3.13605 D55 0.00467 -0.00001 0.00000 0.00192 0.00194 0.00660 D56 0.02142 -0.00006 0.00000 0.01450 0.01444 0.03587 D57 3.14075 0.00008 0.00000 0.00924 0.00920 -3.13323 D58 -3.12308 -0.00009 0.00000 0.01634 0.01631 -3.10677 D59 -0.00376 0.00005 0.00000 0.01107 0.01108 0.00732 D60 -0.03009 0.00012 0.00000 -0.01550 -0.01552 -0.04561 D61 3.08771 0.00031 0.00000 -0.01041 -0.01037 3.07734 D62 3.13378 -0.00002 0.00000 -0.01024 -0.01028 3.12350 D63 -0.03160 0.00017 0.00000 -0.00515 -0.00513 -0.03674 D64 -0.00838 -0.00002 0.00000 -0.02938 -0.02938 -0.03776 D65 3.13262 -0.00005 0.00000 -0.03069 -0.03069 3.10193 D66 3.11098 0.00011 0.00000 -0.03472 -0.03472 3.07626 D67 -0.03120 0.00008 0.00000 -0.03603 -0.03603 -0.06723 D68 -0.00578 0.00006 0.00000 -0.00541 -0.00535 -0.01113 D69 3.08454 0.00069 0.00000 0.00445 0.00459 3.08914 D70 -3.12328 -0.00013 0.00000 -0.01049 -0.01051 -3.13379 D71 -0.03296 0.00050 0.00000 -0.00064 -0.00057 -0.03352 D72 1.63127 0.00037 0.00000 0.32070 0.32222 1.95349 D73 0.00833 -0.00030 0.00000 -0.00661 -0.00648 0.00185 D74 -3.13154 -0.00020 0.00000 -0.00464 -0.00467 -3.13621 D75 3.13458 -0.00016 0.00000 -0.01088 -0.01054 3.12404 D76 -0.00529 -0.00006 0.00000 -0.00890 -0.00874 -0.01403 Item Value Threshold Converged? Maximum Force 0.008291 0.000450 NO RMS Force 0.001671 0.000300 NO Maximum Displacement 0.604075 0.001800 NO RMS Displacement 0.135780 0.001200 NO Predicted change in Energy=-3.492966D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146729 0.100661 1.013074 2 8 0 -0.172933 -0.843033 1.459685 3 6 0 1.014612 -0.370027 1.937984 4 6 0 1.358883 0.979170 2.019657 5 6 0 2.597206 1.355736 2.536074 6 6 0 3.537373 0.408897 2.974438 7 6 0 4.818630 0.758626 3.656790 8 6 0 5.946788 -0.053029 3.695461 9 6 0 6.441176 -0.891260 2.661079 10 6 0 7.451424 -1.855229 2.950990 11 6 0 7.966499 -2.681562 1.985435 12 6 0 7.519258 -2.560688 0.656908 13 6 0 6.582204 -1.567610 0.321637 14 6 0 6.064956 -0.753215 1.298578 15 1 0 5.383879 0.036118 1.018378 16 1 0 6.290722 -1.444597 -0.711900 17 7 0 8.036971 -3.415602 -0.346079 18 8 0 8.920259 -4.244930 -0.043064 19 8 0 7.598473 -3.324167 -1.511862 20 1 0 8.710901 -3.425698 2.230083 21 1 0 7.802670 -1.948346 3.972340 22 1 0 6.578400 0.036036 4.574722 23 1 0 4.684462 1.387246 4.523909 24 6 0 3.160373 -0.942633 2.876812 25 6 0 1.930692 -1.329759 2.373132 26 1 0 1.663786 -2.378198 2.313686 27 1 0 3.841244 -1.710084 3.220997 28 1 0 2.863741 2.401667 2.558824 29 1 0 0.678503 1.747479 1.679466 30 1 0 -2.005692 -0.486210 0.696579 31 1 0 -1.443369 0.774716 1.820402 32 1 0 -0.772583 0.683634 0.167791 33 8 0 5.355909 2.604706 2.786552 34 1 0 6.173640 2.716676 3.286864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427689 0.000000 3 C 2.397582 1.364833 0.000000 4 C 2.839556 2.445496 1.394821 0.000000 5 C 4.232232 3.696873 2.416728 1.393532 0.000000 6 C 5.087511 4.198592 2.836421 2.445942 1.404486 7 C 6.558022 5.684037 4.324200 3.833887 2.558763 8 C 7.585302 6.563062 5.245529 4.992256 3.814249 9 C 7.827907 6.722508 5.499286 5.453405 4.454293 10 C 9.028248 7.834498 6.683155 6.783823 5.834885 11 C 9.577953 8.361039 7.326267 7.553987 6.740348 12 C 9.072429 7.922411 6.982161 7.234493 6.564773 13 C 7.937104 6.888545 5.919870 6.054126 5.415708 14 C 7.267669 6.240616 5.105061 5.066382 4.243154 15 H 6.530929 5.643210 4.483427 4.253527 3.436617 16 H 7.789675 6.845181 6.001160 6.136699 5.659793 17 N 9.927324 8.790986 7.987866 8.337121 7.788679 18 O 11.015618 9.824323 9.024338 9.419153 8.831785 19 O 9.725395 8.682217 7.998475 8.361986 7.956127 20 H 10.539885 9.283651 8.285850 8.573173 7.767432 21 H 9.646109 8.434773 7.259988 7.342050 6.330614 22 H 8.506887 7.487103 6.170333 5.887377 4.663432 23 H 6.927052 6.160999 4.821081 4.182975 2.882555 24 C 4.807610 3.623410 2.411134 2.770091 2.390765 25 C 3.656006 2.344468 1.396296 2.404800 2.771764 26 H 3.966778 2.541572 2.143672 3.383982 3.855254 27 H 5.747486 4.468514 3.381083 3.851936 3.378757 28 H 4.875227 4.577944 3.389249 2.139812 1.079597 29 H 2.547069 2.735689 2.159544 1.081178 2.137442 30 H 1.087384 2.017091 3.267541 3.901056 5.288022 31 H 1.092760 2.088357 2.714025 2.816758 4.144396 32 H 1.092862 2.087890 2.727243 2.838996 4.173244 33 O 7.190255 6.649479 5.330663 4.382546 3.038603 34 H 8.099473 7.502606 6.161395 5.273199 3.899580 6 7 8 9 10 6 C 0.000000 7 C 1.493162 0.000000 8 C 2.557055 1.390331 0.000000 9 C 3.196979 2.519171 1.420210 0.000000 10 C 4.521793 3.776506 2.462943 1.426143 0.000000 11 C 5.490558 4.953525 3.729961 2.447098 1.371287 12 C 5.481313 5.225948 4.241912 2.822402 2.401060 13 C 4.496102 4.432247 3.752385 2.439329 2.784200 14 C 3.247720 3.065967 2.499854 1.420214 2.422229 15 H 2.715643 2.793338 2.737076 2.162493 3.403958 16 H 4.960389 5.109472 4.634607 3.421375 3.864275 17 N 6.774881 6.618524 5.657721 4.238144 3.694360 18 O 7.729094 7.453044 6.355323 4.970447 4.102744 19 O 7.110218 7.149244 6.367465 4.967072 4.700686 20 H 6.482560 5.890148 4.600277 3.429400 2.138308 21 H 4.974451 4.041258 2.667055 2.165756 1.084066 22 H 3.456556 2.112233 1.086263 2.130901 2.641129 23 H 2.161907 1.079379 2.086668 3.427502 4.543544 24 C 1.406518 2.500492 3.037381 3.288289 4.387647 25 C 2.442523 3.788049 4.416743 4.540888 5.575708 26 H 3.422692 4.647217 5.065551 5.015488 5.846058 27 H 2.154811 2.690674 2.721077 2.782738 3.623172 28 H 2.144212 2.779695 4.101543 4.863319 6.270709 29 H 3.412021 4.693430 5.921224 6.413650 7.776164 30 H 6.059326 7.542137 8.510163 8.681757 9.818025 31 H 5.125760 6.525734 7.669122 8.102362 9.344099 32 H 5.150579 6.590933 7.624767 7.793273 9.045790 33 O 2.857263 2.110448 2.870332 3.662694 4.930440 34 H 3.517578 2.409742 2.808858 3.671564 4.758977 11 12 13 14 15 11 C 0.000000 12 C 1.406989 0.000000 13 C 2.434212 1.405945 0.000000 14 C 2.793951 2.407009 1.373025 0.000000 15 H 3.871810 3.381406 2.119758 1.079549 0.000000 16 H 3.407922 2.151418 1.080876 2.137990 2.451274 17 N 2.445350 1.415941 2.444845 3.698925 4.562348 18 O 2.732871 2.299878 3.573171 4.705830 5.653319 19 O 3.574838 2.300595 2.734961 4.106098 4.753742 20 H 1.080613 2.154793 3.409693 3.874389 4.951916 21 H 2.124203 3.383397 3.868091 3.405435 4.302852 22 H 4.002071 4.793481 4.545375 3.408762 3.751595 23 H 5.811267 6.210954 5.476467 4.109756 3.821449 24 C 5.188186 5.152276 4.316068 3.311087 3.058709 25 C 6.197471 5.974335 5.089378 4.310360 3.952907 26 H 6.318542 6.088084 5.368067 4.800136 4.620155 27 H 4.414535 4.563537 3.992424 3.091308 3.206317 28 H 7.225382 7.065132 5.881083 4.667899 3.784163 29 H 8.533751 8.148733 6.905592 5.950833 5.050381 30 H 10.292003 9.748318 8.663831 8.097472 7.414994 31 H 10.025903 9.633656 8.493681 7.679962 6.913760 32 H 9.539389 8.917370 7.693157 7.077793 6.248584 33 O 5.949924 5.991390 4.998782 3.740648 3.118471 34 H 5.835155 6.047969 5.226337 4.000655 3.599325 16 17 18 19 20 16 H 0.000000 17 N 2.658585 0.000000 18 O 3.899189 1.248920 0.000000 19 O 2.425477 1.248875 2.179975 0.000000 20 H 4.293867 2.662873 2.425318 3.905119 0.000000 21 H 4.947915 4.566890 4.758863 5.657831 2.458234 22 H 5.497582 6.185105 6.718254 7.026950 4.693453 23 H 6.165477 7.617313 8.397656 8.192643 6.681188 24 C 4.788518 6.346953 7.253077 6.680486 6.114918 25 C 5.342328 7.002249 7.949231 7.155039 7.098215 26 H 5.606632 6.983412 7.854639 7.123917 7.125031 27 H 4.640917 5.765150 6.547972 6.254757 5.257262 28 H 6.102096 8.309115 9.361009 8.471915 8.261691 29 H 6.885127 9.214515 10.334535 9.153805 9.569971 30 H 8.469522 10.513018 11.578059 10.255301 11.217735 31 H 8.435287 10.589111 11.665083 10.471855 10.996386 32 H 7.429233 9.730162 10.875955 9.431770 10.539266 33 O 5.432301 7.296957 8.223675 7.658785 6.923250 34 H 5.772349 7.367164 8.191233 7.845361 6.729282 21 22 23 24 25 21 H 0.000000 22 H 2.408210 0.000000 23 H 4.599306 2.327090 0.000000 24 C 4.874685 3.939999 3.234828 0.000000 25 C 6.117208 5.321051 4.426196 1.384079 0.000000 26 H 6.373523 5.924038 5.309250 2.148890 1.083511 27 H 4.039082 3.517603 3.464397 1.082141 2.124553 28 H 6.731542 4.843423 2.864548 3.372454 3.850792 29 H 8.346864 6.791194 4.926290 3.850976 3.393898 30 H 10.443774 9.433947 7.931990 5.625830 4.360909 31 H 9.875988 8.513560 6.725657 5.025906 4.014800 32 H 9.743556 8.595195 7.017847 5.044966 4.028025 33 O 5.303113 3.360074 2.225187 4.172785 5.232881 34 H 4.988592 3.001373 2.348471 4.757989 5.933898 26 27 28 29 30 26 H 0.000000 27 H 2.451715 0.000000 28 H 4.934277 4.277906 0.000000 29 H 4.288849 4.932948 2.444687 0.000000 30 H 4.433929 6.485153 5.959795 3.627718 0.000000 31 H 4.454056 6.005250 4.662985 2.338477 1.780202 32 H 4.462688 6.028213 4.678838 2.350017 1.780087 33 O 6.219702 4.593513 2.510775 4.882479 8.253176 34 H 6.873397 5.004060 3.403632 5.806858 9.158031 31 32 33 34 31 H 0.000000 32 H 1.785882 0.000000 33 O 7.107214 6.935910 0.000000 34 H 7.996284 7.881110 0.965160 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.497159 -2.313777 0.324342 2 8 0 4.327064 -2.200804 -0.485850 3 6 0 3.546618 -1.090162 -0.343909 4 6 0 3.801516 -0.046911 0.546135 5 6 0 2.943677 1.049788 0.603533 6 6 0 1.800837 1.141201 -0.207725 7 6 0 0.924866 2.348067 -0.283113 8 6 0 -0.406331 2.341157 -0.684220 9 6 0 -1.382950 1.346382 -0.412860 10 6 0 -2.623306 1.359236 -1.116590 11 6 0 -3.600675 0.425785 -0.884541 12 6 0 -3.401083 -0.558727 0.100607 13 6 0 -2.222903 -0.552252 0.867763 14 6 0 -1.246296 0.380279 0.619117 15 1 0 -0.369413 0.403302 1.248380 16 1 0 -2.106363 -1.276216 1.661859 17 7 0 -4.399439 -1.533511 0.341375 18 8 0 -5.469137 -1.481327 -0.301139 19 8 0 -4.189050 -2.425997 1.189253 20 1 0 -4.522535 0.434432 -1.448300 21 1 0 -2.783458 2.119120 -1.872981 22 1 0 -0.770015 3.240089 -1.173731 23 1 0 1.462810 3.253818 -0.518254 24 6 0 1.571269 0.072221 -1.092526 25 6 0 2.419486 -1.019087 -1.164984 26 1 0 2.221608 -1.826881 -1.859469 27 1 0 0.715467 0.104784 -1.754018 28 1 0 3.133978 1.831782 1.323117 29 1 0 4.657979 -0.076109 1.205351 30 1 0 5.967880 -3.250975 0.037140 31 1 0 6.187637 -1.487329 0.139013 32 1 0 5.240323 -2.345641 1.386117 33 8 0 1.029989 3.159230 1.662383 34 1 0 0.437956 3.902381 1.492805 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5256005 0.1615128 0.1360287 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1424.9476420658 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.48D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.66D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999892 0.009663 0.004816 -0.010013 Ang= 1.69 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= 20972208. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 328. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1245 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1286 1245. Error on total polarization charges = 0.02475 SCF Done: E(RB3LYP) = -935.939122677 A.U. after 16 cycles NFock= 16 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 -0.000092163 0.000111426 -0.000142972 2 8 0.000324586 0.000382159 0.000087947 3 6 0.000081258 -0.000105639 0.000271741 4 6 0.000291151 0.001869788 -0.000217872 5 6 0.006555443 -0.003651969 0.000660709 6 6 -0.001172949 0.000814198 -0.002323079 7 6 -0.000671156 0.008143428 -0.000409421 8 6 -0.000415577 -0.002097615 -0.001863838 9 6 0.004703149 0.003549408 0.004628628 10 6 0.000039678 -0.001112173 -0.000180375 11 6 0.000226054 0.000605837 0.000305863 12 6 0.001253640 -0.001005560 -0.001309563 13 6 -0.001253607 -0.000076094 0.000504868 14 6 -0.001475493 -0.003135410 -0.004710089 15 1 -0.001321643 -0.000262087 0.000112627 16 1 0.000079429 0.000139995 0.000038583 17 7 -0.000775522 0.001573462 0.001763820 18 8 0.000684090 -0.001083661 0.000080841 19 8 -0.000101336 0.000161148 -0.001101455 20 1 -0.000052543 -0.000025013 -0.000019325 21 1 -0.000204224 -0.000245095 0.000039123 22 1 -0.000737151 -0.000947545 0.000330971 23 1 -0.001754509 -0.002012664 0.003050530 24 6 0.000666061 -0.000238699 0.000480996 25 6 -0.000012834 -0.000088438 -0.000339790 26 1 -0.000081371 0.000027968 0.000141312 27 1 0.000190526 0.000398636 0.000283594 28 1 0.000459928 0.001610153 0.001509264 29 1 0.000006618 0.000042874 0.000135719 30 1 0.000036220 -0.000000346 -0.000011864 31 1 -0.000028672 -0.000067747 0.000049933 32 1 0.000028783 0.000003316 0.000033587 33 8 -0.005682743 -0.001399309 -0.002185444 34 1 0.000206878 -0.001878728 0.000304429 ------------------------------------------------------------------- Cartesian Forces: Max 0.008143428 RMS 0.001769653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010636003 RMS 0.001946121 Search for a saddle point. Step number 26 out of a maximum of 178 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 --- -0.02298 0.00104 0.00259 0.00399 0.00631 Eigenvalues --- 0.01071 0.01273 0.01422 0.01554 0.01707 Eigenvalues --- 0.01726 0.01749 0.01778 0.01883 0.01989 Eigenvalues --- 0.02081 0.02291 0.02329 0.02358 0.02420 Eigenvalues --- 0.02536 0.02599 0.02769 0.02813 0.02957 Eigenvalues --- 0.03082 0.03288 0.03888 0.06331 0.08520 Eigenvalues --- 0.08557 0.08956 0.09608 0.10857 0.10921 Eigenvalues --- 0.11021 0.11249 0.11276 0.11440 0.11779 Eigenvalues --- 0.12079 0.12466 0.12551 0.12759 0.14718 Eigenvalues --- 0.17140 0.17573 0.17646 0.18031 0.18272 Eigenvalues --- 0.18595 0.19107 0.19635 0.19942 0.21868 Eigenvalues --- 0.21981 0.23208 0.24729 0.25907 0.26602 Eigenvalues --- 0.27751 0.31543 0.32021 0.32176 0.32882 Eigenvalues --- 0.33088 0.33827 0.34164 0.34754 0.35203 Eigenvalues --- 0.35287 0.35435 0.35508 0.35588 0.35864 Eigenvalues --- 0.36166 0.36501 0.36853 0.37153 0.38421 Eigenvalues --- 0.39208 0.40247 0.40751 0.42681 0.43672 Eigenvalues --- 0.44125 0.44843 0.46091 0.46439 0.48496 Eigenvalues --- 0.48543 0.51857 0.51887 0.52125 0.64423 Eigenvalues --- 2.81858 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D36 D26 1 0.81261 0.23361 -0.19313 -0.17302 -0.15213 D35 D39 D37 D72 D32 1 0.15003 0.13934 -0.13133 -0.11946 -0.10977 RFO step: Lambda0=1.269745880D-03 Lambda=-3.58513584D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09226903 RMS(Int)= 0.00220967 Iteration 2 RMS(Cart)= 0.00556982 RMS(Int)= 0.00015339 Iteration 3 RMS(Cart)= 0.00001442 RMS(Int)= 0.00015294 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69794 0.00009 0.00000 -0.00069 -0.00069 2.69726 R2 2.05486 -0.00003 0.00000 0.00006 0.00006 2.05492 R3 2.06502 0.00000 0.00000 0.00018 0.00018 2.06519 R4 2.06521 -0.00001 0.00000 0.00012 0.00012 2.06533 R5 2.57916 -0.00039 0.00000 0.00188 0.00188 2.58104 R6 2.63583 0.00057 0.00000 0.00020 0.00019 2.63602 R7 2.63862 0.00120 0.00000 0.00308 0.00307 2.64168 R8 2.63339 -0.00148 0.00000 -0.00030 -0.00030 2.63309 R9 2.04313 -0.00002 0.00000 -0.00000 -0.00000 2.04313 R10 2.65409 -0.00694 0.00000 -0.01671 -0.01669 2.63740 R11 2.04014 0.00170 0.00000 0.00010 0.00010 2.04024 R12 2.82167 -0.00677 0.00000 -0.01248 -0.01248 2.80919 R13 2.65793 -0.00130 0.00000 -0.00348 -0.00347 2.65447 R14 2.62735 0.00279 0.00000 -0.02126 -0.02126 2.60609 R15 2.03973 0.00085 0.00000 0.00351 0.00336 2.04309 R16 3.98817 -0.00473 0.00000 0.20346 0.20315 4.19132 R17 2.68381 0.00107 0.00000 0.01817 0.01817 2.70198 R18 2.05274 -0.00024 0.00000 -0.00064 -0.00064 2.05210 R19 2.69502 0.00082 0.00000 -0.00826 -0.00827 2.68675 R20 2.68381 0.00452 0.00000 0.00686 0.00685 2.69066 R21 2.59136 0.00009 0.00000 0.00511 0.00510 2.59646 R22 2.04859 -0.00001 0.00000 -0.00036 -0.00036 2.04822 R23 2.65882 0.00033 0.00000 -0.00669 -0.00668 2.65214 R24 2.04206 -0.00002 0.00000 -0.00018 -0.00018 2.04188 R25 2.65685 0.00056 0.00000 -0.00335 -0.00333 2.65352 R26 2.67574 -0.00099 0.00000 0.01245 0.01245 2.68819 R27 2.59464 -0.00043 0.00000 0.00176 0.00176 2.59640 R28 2.04256 -0.00004 0.00000 -0.00039 -0.00039 2.04217 R29 2.04005 0.00061 0.00000 0.00337 0.00337 2.04342 R30 2.36012 0.00122 0.00000 -0.00605 -0.00605 2.35406 R31 2.36003 0.00108 0.00000 -0.00622 -0.00622 2.35381 R32 4.20499 0.00149 0.00000 0.15650 0.15687 4.36187 R33 2.61553 0.00038 0.00000 0.00121 0.00121 2.61674 R34 2.04495 -0.00007 0.00000 0.00053 0.00053 2.04548 R35 2.04754 -0.00001 0.00000 0.00007 0.00007 2.04761 R36 1.82389 0.00012 0.00000 -0.00017 -0.00017 1.82372 A1 1.84741 -0.00001 0.00000 0.00020 0.00020 1.84762 A2 1.94096 -0.00007 0.00000 -0.00020 -0.00020 1.94076 A3 1.94018 -0.00001 0.00000 0.00040 0.00040 1.94058 A4 1.91082 0.00000 0.00000 -0.00004 -0.00004 1.91078 A5 1.91051 0.00003 0.00000 -0.00009 -0.00009 1.91042 A6 1.91274 0.00005 0.00000 -0.00026 -0.00026 1.91248 A7 2.06465 0.00002 0.00000 -0.00062 -0.00062 2.06403 A8 2.17792 -0.00062 0.00000 -0.00161 -0.00159 2.17633 A9 2.02847 0.00018 0.00000 -0.00216 -0.00215 2.02632 A10 2.07679 0.00044 0.00000 0.00377 0.00375 2.08054 A11 2.09719 -0.00130 0.00000 -0.00665 -0.00666 2.09053 A12 2.11021 0.00072 0.00000 0.00203 0.00203 2.11224 A13 2.07577 0.00058 0.00000 0.00465 0.00465 2.08042 A14 2.12744 0.00038 0.00000 0.00034 0.00034 2.12778 A15 2.08173 0.00044 0.00000 0.00933 0.00930 2.09103 A16 2.07292 -0.00080 0.00000 -0.00908 -0.00913 2.06379 A17 2.16414 -0.01064 0.00000 -0.03226 -0.03239 2.13175 A18 2.03388 0.00369 0.00000 0.01332 0.01332 2.04719 A19 2.07920 0.00697 0.00000 0.02110 0.02104 2.10024 A20 2.18005 0.00319 0.00000 0.00006 -0.00008 2.17996 A21 1.97890 -0.00093 0.00000 0.01303 0.01233 1.99123 A22 1.80791 -0.01014 0.00000 -0.06167 -0.06136 1.74655 A23 2.00260 -0.00155 0.00000 0.00793 0.00790 2.01050 A24 1.89183 0.00577 0.00000 0.03673 0.03648 1.92831 A25 2.22279 0.00442 0.00000 0.00748 0.00733 2.23012 A26 2.03360 -0.00238 0.00000 -0.00124 -0.00139 2.03221 A27 2.02141 -0.00200 0.00000 -0.00316 -0.00331 2.01810 A28 2.09149 -0.00089 0.00000 -0.00239 -0.00239 2.08910 A29 2.15214 0.00245 0.00000 0.00295 0.00295 2.15509 A30 2.03574 -0.00145 0.00000 0.00085 0.00071 2.03645 A31 2.12969 0.00056 0.00000 0.00040 0.00030 2.13000 A32 2.07043 -0.00023 0.00000 0.00212 0.00215 2.07258 A33 2.08280 -0.00032 0.00000 -0.00236 -0.00232 2.08048 A34 2.08713 0.00061 0.00000 -0.00021 -0.00027 2.08685 A35 2.11099 -0.00027 0.00000 -0.00088 -0.00085 2.11014 A36 2.08507 -0.00033 0.00000 0.00109 0.00112 2.08619 A37 2.09175 -0.00012 0.00000 0.00423 0.00418 2.09593 A38 2.09527 0.00014 0.00000 -0.00189 -0.00187 2.09340 A39 2.09584 -0.00001 0.00000 -0.00217 -0.00216 2.09368 A40 2.09482 0.00026 0.00000 -0.00227 -0.00232 2.09250 A41 2.08076 -0.00005 0.00000 0.00282 0.00284 2.08360 A42 2.10745 -0.00021 0.00000 -0.00064 -0.00062 2.10683 A43 2.12370 0.00024 0.00000 -0.00040 -0.00048 2.12323 A44 2.07968 -0.00023 0.00000 -0.00277 -0.00273 2.07695 A45 2.07908 0.00000 0.00000 0.00307 0.00311 2.08219 A46 2.08020 0.00035 0.00000 -0.00164 -0.00164 2.07856 A47 2.08133 -0.00002 0.00000 -0.00309 -0.00309 2.07824 A48 2.12165 -0.00034 0.00000 0.00473 0.00473 2.12638 A49 2.13195 -0.00255 0.00000 -0.01123 -0.01121 2.12074 A50 2.08374 0.00079 0.00000 0.00147 0.00145 2.08520 A51 2.06733 0.00176 0.00000 0.00981 0.00980 2.07713 A52 2.09908 -0.00065 0.00000 0.00048 0.00047 2.09955 A53 2.07874 0.00030 0.00000 -0.00193 -0.00193 2.07681 A54 2.10536 0.00035 0.00000 0.00145 0.00145 2.10681 A55 1.67441 -0.00154 0.00000 -0.05898 -0.05858 1.61582 A56 1.48509 -0.00143 0.00000 -0.02963 -0.03033 1.45477 D1 -3.12444 -0.00007 0.00000 -0.00085 -0.00085 -3.12529 D2 -1.05066 -0.00011 0.00000 -0.00089 -0.00089 -1.05155 D3 1.08575 -0.00009 0.00000 -0.00108 -0.00108 1.08467 D4 -0.00601 -0.00003 0.00000 -0.00888 -0.00889 -0.01489 D5 3.13271 -0.00007 0.00000 -0.00687 -0.00687 3.12584 D6 3.13228 0.00012 0.00000 0.00608 0.00606 3.13835 D7 -0.01716 0.00015 0.00000 0.01012 0.01016 -0.00701 D8 -0.00636 0.00015 0.00000 0.00403 0.00400 -0.00237 D9 3.12737 0.00018 0.00000 0.00807 0.00810 3.13547 D10 -3.13907 0.00005 0.00000 -0.00250 -0.00252 3.14159 D11 -0.00095 -0.00016 0.00000 -0.00636 -0.00631 -0.00726 D12 -0.00017 0.00002 0.00000 -0.00062 -0.00064 -0.00081 D13 3.13794 -0.00019 0.00000 -0.00448 -0.00442 3.13352 D14 0.01156 -0.00014 0.00000 -0.00311 -0.00309 0.00847 D15 3.10223 0.00031 0.00000 0.01024 0.01041 3.11264 D16 -3.12234 -0.00017 0.00000 -0.00707 -0.00710 -3.12944 D17 -0.03166 0.00028 0.00000 0.00629 0.00639 -0.02527 D18 -3.03264 -0.00080 0.00000 -0.02429 -0.02403 -3.05667 D19 -0.00960 -0.00005 0.00000 -0.00128 -0.00127 -0.01087 D20 0.15962 -0.00128 0.00000 -0.03810 -0.03784 0.12178 D21 -3.10052 -0.00053 0.00000 -0.01509 -0.01508 -3.11560 D22 -2.73864 0.00070 0.00000 0.13106 0.13088 -2.60776 D23 0.94298 -0.00012 0.00000 0.08527 0.08480 1.02778 D24 -0.56803 0.00123 0.00000 0.12175 0.12217 -0.44586 D25 0.52439 0.00018 0.00000 0.10810 0.10807 0.63247 D26 -2.07718 -0.00063 0.00000 0.06231 0.06200 -2.01518 D27 2.69500 0.00071 0.00000 0.09879 0.09936 2.79436 D28 0.00291 0.00020 0.00000 0.00473 0.00466 0.00757 D29 -3.11910 0.00028 0.00000 0.00200 0.00188 -3.11722 D30 3.03201 -0.00033 0.00000 0.02277 0.02318 3.05520 D31 -0.09000 -0.00025 0.00000 0.02004 0.02040 -0.06959 D32 0.64833 -0.00356 0.00000 -0.07702 -0.07707 0.57126 D33 -2.61003 -0.00324 0.00000 -0.04400 -0.04404 -2.65406 D34 -3.03967 -0.00255 0.00000 -0.02936 -0.02939 -3.06906 D35 -0.01485 -0.00223 0.00000 0.00366 0.00364 -0.01120 D36 -1.48567 0.00279 0.00000 -0.02399 -0.02392 -1.50959 D37 1.53916 0.00311 0.00000 0.00903 0.00912 1.54827 D38 -3.13354 0.00033 0.00000 0.04962 0.05034 -3.08320 D39 -0.78625 0.00101 0.00000 0.03074 0.03079 -0.75546 D40 -2.92344 -0.00151 0.00000 0.00588 0.00587 -2.91757 D41 0.31514 -0.00275 0.00000 -0.01193 -0.01193 0.30321 D42 0.33422 -0.00181 0.00000 -0.02704 -0.02704 0.30717 D43 -2.71039 -0.00304 0.00000 -0.04486 -0.04484 -2.75523 D44 -3.13459 -0.00019 0.00000 0.01407 0.01409 -3.12050 D45 0.03183 -0.00052 0.00000 0.00673 0.00673 0.03856 D46 -0.08366 0.00117 0.00000 0.03086 0.03084 -0.05281 D47 3.08276 0.00085 0.00000 0.02352 0.02348 3.10624 D48 3.12102 0.00028 0.00000 -0.00977 -0.00976 3.11127 D49 0.02077 -0.00001 0.00000 -0.00713 -0.00712 0.01365 D50 0.07355 -0.00094 0.00000 -0.02689 -0.02689 0.04665 D51 -3.02670 -0.00123 0.00000 -0.02425 -0.02426 -3.05096 D52 0.03054 -0.00050 0.00000 -0.01140 -0.01143 0.01912 D53 -3.10999 -0.00040 0.00000 -0.00991 -0.00994 -3.11993 D54 -3.13605 -0.00017 0.00000 -0.00395 -0.00397 -3.14002 D55 0.00660 -0.00007 0.00000 -0.00246 -0.00248 0.00412 D56 0.03587 -0.00030 0.00000 -0.01287 -0.01290 0.02296 D57 -3.13323 -0.00005 0.00000 -0.00578 -0.00580 -3.13903 D58 -3.10677 -0.00040 0.00000 -0.01434 -0.01437 -3.12114 D59 0.00732 -0.00016 0.00000 -0.00725 -0.00727 0.00005 D60 -0.04561 0.00055 0.00000 0.01677 0.01676 -0.02884 D61 3.07734 0.00039 0.00000 0.01117 0.01117 3.08851 D62 3.12350 0.00030 0.00000 0.00968 0.00965 3.13315 D63 -0.03674 0.00014 0.00000 0.00408 0.00406 -0.03268 D64 -0.03776 0.00014 0.00000 0.00975 0.00976 -0.02800 D65 3.10193 0.00016 0.00000 0.01058 0.01059 3.11252 D66 3.07626 0.00039 0.00000 0.01696 0.01695 3.09322 D67 -0.06723 0.00041 0.00000 0.01779 0.01778 -0.04945 D68 -0.01113 0.00008 0.00000 0.00391 0.00392 -0.00721 D69 3.08914 0.00037 0.00000 0.00113 0.00114 3.09028 D70 -3.13379 0.00024 0.00000 0.00956 0.00955 -3.12424 D71 -0.03352 0.00053 0.00000 0.00679 0.00677 -0.02675 D72 1.95349 -0.00081 0.00000 -0.05596 -0.05544 1.89805 D73 0.00185 -0.00019 0.00000 -0.00386 -0.00377 -0.00192 D74 -3.13621 0.00002 0.00000 0.00007 0.00009 -3.13612 D75 3.12404 -0.00028 0.00000 -0.00124 -0.00109 3.12295 D76 -0.01403 -0.00007 0.00000 0.00269 0.00277 -0.01125 Item Value Threshold Converged? Maximum Force 0.010636 0.000450 NO RMS Force 0.001946 0.000300 NO Maximum Displacement 0.319448 0.001800 NO RMS Displacement 0.096406 0.001200 NO Predicted change in Energy=-1.339409D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071119 0.144718 0.935971 2 8 0 -0.147292 -0.818258 1.442412 3 6 0 1.038949 -0.371338 1.950925 4 6 0 1.428372 0.967272 1.998618 5 6 0 2.663675 1.309564 2.544830 6 6 0 3.541935 0.346620 3.044069 7 6 0 4.812934 0.711695 3.723146 8 6 0 5.962100 -0.050605 3.709511 9 6 0 6.439873 -0.896162 2.660148 10 6 0 7.494091 -1.814045 2.920023 11 6 0 8.006540 -2.631508 1.941763 12 6 0 7.497790 -2.552057 0.636182 13 6 0 6.490992 -1.622918 0.328316 14 6 0 5.980293 -0.814578 1.314992 15 1 0 5.239673 -0.069685 1.058297 16 1 0 6.142354 -1.537154 -0.690972 17 7 0 8.020324 -3.396830 -0.382107 18 8 0 8.949105 -4.178684 -0.103034 19 8 0 7.535540 -3.334914 -1.527806 20 1 0 8.794477 -3.336596 2.164307 21 1 0 7.892387 -1.879315 3.925947 22 1 0 6.622235 0.054592 4.565306 23 1 0 4.682955 1.332668 4.598589 24 6 0 3.127082 -0.994249 2.988369 25 6 0 1.901178 -1.350845 2.452227 26 1 0 1.591990 -2.388856 2.420350 27 1 0 3.770943 -1.767905 3.386530 28 1 0 2.977118 2.342634 2.557611 29 1 0 0.787026 1.748192 1.614197 30 1 0 -1.937975 -0.421327 0.603363 31 1 0 -1.373115 0.850001 1.714239 32 1 0 -0.647261 0.692020 0.090222 33 8 0 5.186864 2.695973 2.805472 34 1 0 6.030292 2.797372 3.263410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427327 0.000000 3 C 2.397673 1.365830 0.000000 4 C 2.837829 2.445444 1.394920 0.000000 5 C 4.230128 3.693844 2.412030 1.393372 0.000000 6 C 5.075935 4.187200 2.824069 2.438304 1.395652 7 C 6.535433 5.669774 4.307747 3.807174 2.522933 8 C 7.562860 6.561531 5.237643 4.951557 3.753152 9 C 7.776325 6.699231 5.472514 5.387499 4.374723 10 C 9.007554 7.846378 6.685013 6.736294 5.764601 11 C 9.545834 8.367927 7.325010 7.498449 6.666480 12 C 8.988252 7.880568 6.942673 7.147009 6.474854 13 C 7.789693 6.779049 5.824438 5.926982 5.306670 14 C 7.126452 6.128910 5.001774 4.935819 4.126068 15 H 6.315618 5.452274 4.305097 4.060234 3.278396 16 H 7.583524 6.680403 5.863743 5.977263 5.538541 17 N 9.845518 8.757160 7.958406 8.256335 7.707841 18 O 10.962492 9.819639 9.015830 9.351964 8.754353 19 O 9.604823 8.612878 7.942924 8.260870 7.867186 20 H 10.533677 9.317639 8.305811 8.532891 7.701840 21 H 9.663390 8.481169 7.290015 7.321280 6.278206 22 H 8.506932 7.506053 6.179764 5.864903 4.618168 23 H 6.923537 6.157858 4.815863 4.181587 2.880269 24 C 4.809831 3.625256 2.413422 2.777190 2.391449 25 C 3.656541 2.345123 1.397918 2.408936 2.769071 26 H 3.964156 2.539339 2.143967 3.386477 3.852573 27 H 5.754036 4.475935 3.387499 3.859421 3.377177 28 H 4.883521 4.582231 3.389721 2.145392 1.079649 29 H 2.546335 2.736626 2.160846 1.081176 2.140160 30 H 1.087416 2.016954 3.268104 3.899646 5.285874 31 H 1.092852 2.087970 2.713991 2.818325 4.146897 32 H 1.092926 2.087900 2.726949 2.833018 4.167584 33 O 7.011868 6.531537 5.229135 4.214936 2.890770 34 H 7.929918 7.385889 6.056141 5.111422 3.750206 6 7 8 9 10 6 C 0.000000 7 C 1.486560 0.000000 8 C 2.541219 1.379083 0.000000 9 C 3.176467 2.522321 1.429824 0.000000 10 C 4.505928 3.770010 2.465767 1.421766 0.000000 11 C 5.478779 4.954740 3.737075 2.445802 1.373988 12 C 5.463427 5.233534 4.249819 2.820924 2.400127 13 C 4.466691 4.448727 3.766215 2.442996 2.785621 14 C 3.206817 3.080818 2.513505 1.423838 2.422116 15 H 2.645546 2.809641 2.747945 2.165519 3.404587 16 H 4.925578 5.129242 4.648287 3.424820 3.865637 17 N 6.768166 6.634790 5.672288 4.243404 3.699486 18 O 7.721407 7.460789 6.363862 4.970550 4.104566 19 O 7.099621 7.166598 6.379019 4.968596 4.700845 20 H 6.475280 5.888236 4.605188 3.427205 2.140157 21 H 4.965775 4.029577 2.667777 2.163015 1.083874 22 H 3.447853 2.101092 1.085924 2.137012 2.637971 23 H 2.165813 1.081157 2.083294 3.436859 4.541131 24 C 1.404683 2.508433 3.073733 3.330456 4.443816 25 C 2.433875 3.787826 4.445500 4.566150 5.631524 26 H 3.416744 4.656734 5.121251 5.078150 5.951039 27 H 2.154284 2.710622 2.802607 2.900130 3.752544 28 H 2.130665 2.718208 3.995571 4.742467 6.149176 29 H 3.405652 4.661537 5.865782 6.327820 7.705805 30 H 6.047827 7.522736 8.496868 8.639686 9.811750 31 H 5.116597 6.505539 7.654906 8.061428 9.336937 32 H 5.137497 6.558372 7.571948 7.704175 8.976065 33 O 2.877878 2.217952 2.993655 3.807176 5.067216 34 H 3.499460 2.458327 2.883510 3.764821 4.850339 11 12 13 14 15 11 C 0.000000 12 C 1.403454 0.000000 13 C 2.432561 1.404181 0.000000 14 C 2.792805 2.404666 1.373957 0.000000 15 H 3.872854 3.382225 2.123959 1.081330 0.000000 16 H 3.406479 2.151412 1.080672 2.138287 2.455247 17 N 2.446688 1.422531 2.447513 3.702689 4.569100 18 O 2.731919 2.301884 3.572159 4.705514 5.656186 19 O 3.571348 2.301550 2.732617 4.105166 4.756117 20 H 1.080518 2.152223 3.407873 3.873183 4.953039 21 H 2.125044 3.380953 3.869444 3.406883 4.305237 22 H 4.001801 4.795752 4.558876 3.425213 3.771742 23 H 5.815465 6.222142 5.499065 4.132282 3.848402 24 C 5.252153 5.202177 4.334397 3.312595 3.007164 25 C 6.259083 6.005247 5.064722 4.268496 3.837963 26 H 6.436954 6.171577 5.381773 4.791385 4.532034 27 H 4.557789 4.697733 4.095407 3.175110 3.234468 28 H 7.100454 6.934434 5.748276 4.531131 3.631306 29 H 8.450471 8.030131 6.749304 5.798908 4.841463 30 H 10.274707 9.673404 8.518624 7.959901 7.200642 31 H 10.007528 9.561860 8.359444 7.550022 6.708580 32 H 9.453164 8.784302 7.508014 6.906110 6.014429 33 O 6.089222 6.130907 5.146832 3.895513 3.271739 34 H 5.926638 6.137774 5.325973 4.104267 3.702380 16 17 18 19 20 16 H 0.000000 17 N 2.660933 0.000000 18 O 3.898872 1.245717 0.000000 19 O 2.423469 1.245582 2.177174 0.000000 20 H 4.292362 2.662174 2.423605 3.900849 0.000000 21 H 4.949306 4.569305 4.757777 5.655928 2.457806 22 H 5.512931 6.192243 6.717764 7.031991 4.688666 23 H 6.192348 7.636329 8.407157 8.213177 6.680746 24 C 4.787919 6.409081 7.320748 6.731200 6.187490 25 C 5.282233 7.047230 8.012447 7.177968 7.179393 26 H 5.577771 7.084719 7.981108 7.197829 7.269084 27 H 4.722590 5.908744 6.693450 6.385797 5.402824 28 H 5.968649 8.186411 9.234244 8.348916 8.139411 29 H 6.692297 9.098191 10.232120 9.014022 9.501419 30 H 8.259061 10.439947 11.538858 10.137966 11.230355 31 H 8.244139 10.519836 11.624904 10.362843 11.005003 32 H 7.188766 9.595250 10.763426 9.262421 10.472726 33 O 5.572921 7.437164 8.359113 7.788785 7.058176 34 H 5.868373 7.457758 8.277546 7.926314 6.817207 21 22 23 24 25 21 H 0.000000 22 H 2.400430 0.000000 23 H 4.590178 2.322799 0.000000 24 C 4.936651 3.975285 3.229255 0.000000 25 C 6.192392 5.359920 4.421131 1.384720 0.000000 26 H 6.497804 5.989544 5.305519 2.150368 1.083550 27 H 4.158086 3.583417 3.451725 1.082420 2.131404 28 H 6.622467 4.748985 2.845259 3.367912 3.848446 29 H 8.305970 6.754775 4.925192 3.858133 3.398184 30 H 10.478612 9.444612 7.929378 5.627726 4.361353 31 H 9.909104 8.525661 6.725208 5.027568 4.013645 32 H 9.708251 8.560272 7.010492 5.048606 4.030745 33 O 5.432179 3.483417 2.308201 4.230117 5.224677 34 H 5.077179 3.093246 2.396535 4.783374 5.908918 26 27 28 29 30 26 H 0.000000 27 H 2.463112 0.000000 28 H 4.931979 4.267763 0.000000 29 H 4.291039 4.940432 2.457619 0.000000 30 H 4.430944 6.492383 5.967973 3.626876 0.000000 31 H 4.447543 6.009270 4.675870 2.341573 1.780277 32 H 4.464923 6.036340 4.684939 2.344179 1.780112 33 O 6.239145 4.718969 2.251503 4.655750 8.082709 34 H 6.877953 5.095250 3.166514 5.595760 8.996063 31 32 33 34 31 H 0.000000 32 H 1.785848 0.000000 33 O 6.901575 6.739839 0.000000 34 H 7.810418 7.687089 0.965070 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.406763 -2.355513 0.380551 2 8 0 4.286901 -2.209337 -0.492262 3 6 0 3.511461 -1.091895 -0.367735 4 6 0 3.722312 -0.079412 0.568332 5 6 0 2.867572 1.020470 0.602426 6 6 0 1.786938 1.142448 -0.272329 7 6 0 0.935493 2.360354 -0.312437 8 6 0 -0.403831 2.376366 -0.640805 9 6 0 -1.379786 1.362429 -0.388138 10 6 0 -2.645204 1.426460 -1.033148 11 6 0 -3.626758 0.491992 -0.806952 12 6 0 -3.393999 -0.550377 0.103527 13 6 0 -2.175540 -0.619505 0.798006 14 6 0 -1.197653 0.315790 0.559854 15 1 0 -0.282026 0.282074 1.134106 16 1 0 -2.027365 -1.398185 1.532550 17 7 0 -4.403500 -1.523977 0.341447 18 8 0 -5.497639 -1.417685 -0.244533 19 8 0 -4.168277 -2.459765 1.129131 20 1 0 -4.574866 0.547210 -1.322279 21 1 0 -2.831830 2.229804 -1.736420 22 1 0 -0.783074 3.294400 -1.079688 23 1 0 1.475679 3.269176 -0.538584 24 6 0 1.596273 0.112405 -1.208167 25 6 0 2.438727 -0.985441 -1.257727 26 1 0 2.282644 -1.770212 -1.988380 27 1 0 0.782534 0.182148 -1.918518 28 1 0 3.014132 1.791258 1.344079 29 1 0 4.539452 -0.134465 1.274160 30 1 0 5.882836 -3.291738 0.098927 31 1 0 6.115972 -1.533657 0.254450 32 1 0 5.089274 -2.408253 1.425016 33 8 0 1.237554 3.112868 1.751974 34 1 0 0.616218 3.840214 1.624427 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5218568 0.1627133 0.1368452 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1425.3611593746 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.41D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.37D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999951 -0.008917 -0.001711 0.003820 Ang= -1.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21035712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1809 756. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1392. Iteration 1 A^-1*A deviation from orthogonality is 8.31D-15 for 2420 2397. Error on total polarization charges = 0.02523 SCF Done: E(RB3LYP) = -935.940583960 A.U. after 16 cycles NFock= 16 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 -0.000019696 0.000059127 -0.000100725 2 8 0.000198050 0.000060171 0.000177904 3 6 0.000012527 -0.000390754 -0.000134714 4 6 0.000036829 0.000098478 0.000222117 5 6 -0.001269730 -0.000096195 -0.000998128 6 6 0.000857452 0.002977570 -0.001632991 7 6 -0.001565689 -0.001831727 0.002609767 8 6 -0.000004866 -0.000698944 -0.001669348 9 6 0.001767697 0.001931064 -0.000022400 10 6 -0.000075878 -0.000505831 -0.000044029 11 6 0.000077644 0.000047969 0.000132550 12 6 0.000269327 -0.000239060 -0.000257360 13 6 -0.000232494 0.000201242 0.000355898 14 6 -0.000004594 -0.000498746 0.000424203 15 1 -0.000295769 -0.001436132 0.000022852 16 1 -0.000096449 -0.000101409 0.000025929 17 7 -0.000152599 0.000385789 0.000413273 18 8 0.000051771 -0.000242559 0.000014363 19 8 0.000072587 0.000045061 -0.000291517 20 1 -0.000007724 -0.000025190 0.000000121 21 1 0.000009345 0.000009772 0.000035658 22 1 0.000775573 -0.000006407 -0.000443506 23 1 -0.000608942 -0.000285143 0.000510541 24 6 0.000210202 0.000278966 0.000117427 25 6 -0.000280369 -0.000202587 0.000022513 26 1 -0.000020652 0.000012252 0.000068205 27 1 0.000140169 -0.000100232 0.000002299 28 1 0.000610685 0.000710769 0.000821338 29 1 0.000044816 -0.000002690 -0.000025678 30 1 0.000016674 -0.000001964 -0.000019324 31 1 -0.000025046 -0.000031316 0.000006425 32 1 0.000003241 0.000002475 0.000032555 33 8 -0.000874540 0.000456583 0.000051506 34 1 0.000380447 -0.000580402 -0.000427726 ------------------------------------------------------------------- Cartesian Forces: Max 0.002977570 RMS 0.000677067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004604982 RMS 0.000749818 Search for a saddle point. Step number 27 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 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 --- -0.02289 0.00081 0.00297 0.00406 0.00629 Eigenvalues --- 0.01176 0.01274 0.01431 0.01565 0.01707 Eigenvalues --- 0.01713 0.01744 0.01780 0.01880 0.01993 Eigenvalues --- 0.02082 0.02298 0.02332 0.02363 0.02431 Eigenvalues --- 0.02536 0.02601 0.02771 0.02814 0.02957 Eigenvalues --- 0.03082 0.03295 0.03886 0.06333 0.08520 Eigenvalues --- 0.08557 0.08949 0.09626 0.10857 0.10922 Eigenvalues --- 0.11020 0.11247 0.11268 0.11444 0.11781 Eigenvalues --- 0.12060 0.12465 0.12556 0.12759 0.14756 Eigenvalues --- 0.17145 0.17579 0.17656 0.18037 0.18272 Eigenvalues --- 0.18596 0.19107 0.19647 0.19959 0.21871 Eigenvalues --- 0.21981 0.23247 0.24724 0.25923 0.26611 Eigenvalues --- 0.27756 0.31529 0.32025 0.32172 0.32882 Eigenvalues --- 0.33089 0.33831 0.34164 0.34752 0.35204 Eigenvalues --- 0.35291 0.35434 0.35511 0.35589 0.35864 Eigenvalues --- 0.36163 0.36500 0.36853 0.37156 0.38415 Eigenvalues --- 0.39209 0.40254 0.40755 0.42686 0.43687 Eigenvalues --- 0.44127 0.44847 0.46094 0.46441 0.48497 Eigenvalues --- 0.48545 0.51857 0.51888 0.52125 0.64423 Eigenvalues --- 2.82157 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D36 D26 1 0.79873 0.22312 -0.20254 -0.17972 -0.16475 D39 D35 D37 D72 D32 1 0.15966 0.14600 -0.13569 -0.13368 -0.12731 RFO step: Lambda0=7.680705263D-07 Lambda=-8.28890829D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12865282 RMS(Int)= 0.00421109 Iteration 2 RMS(Cart)= 0.00622185 RMS(Int)= 0.00019967 Iteration 3 RMS(Cart)= 0.00002506 RMS(Int)= 0.00019861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69726 0.00007 0.00000 0.00005 0.00005 2.69731 R2 2.05492 -0.00001 0.00000 -0.00000 -0.00000 2.05492 R3 2.06519 -0.00001 0.00000 0.00012 0.00012 2.06531 R4 2.06533 -0.00002 0.00000 -0.00016 -0.00016 2.06517 R5 2.58104 -0.00022 0.00000 0.00009 0.00009 2.58113 R6 2.63602 0.00038 0.00000 0.00138 0.00137 2.63739 R7 2.64168 0.00001 0.00000 -0.00087 -0.00089 2.64079 R8 2.63309 -0.00012 0.00000 0.00021 0.00022 2.63331 R9 2.04313 -0.00002 0.00000 -0.00001 -0.00001 2.04312 R10 2.63740 0.00053 0.00000 0.00296 0.00298 2.64038 R11 2.04024 0.00087 0.00000 0.00484 0.00484 2.04508 R12 2.80919 -0.00062 0.00000 0.00527 0.00527 2.81446 R13 2.65447 -0.00017 0.00000 -0.00187 -0.00186 2.65261 R14 2.60609 0.00244 0.00000 0.00815 0.00815 2.61424 R15 2.04309 0.00011 0.00000 0.00077 0.00080 2.04389 R16 4.19132 -0.00059 0.00000 -0.06379 -0.06390 4.12742 R17 2.70198 0.00013 0.00000 -0.00422 -0.00422 2.69775 R18 2.05210 0.00012 0.00000 0.00145 0.00145 2.05355 R19 2.68675 0.00046 0.00000 0.00428 0.00429 2.69104 R20 2.69066 -0.00044 0.00000 -0.00276 -0.00274 2.68792 R21 2.59646 -0.00016 0.00000 -0.00208 -0.00209 2.59437 R22 2.04822 0.00004 0.00000 0.00029 0.00029 2.04852 R23 2.65214 -0.00022 0.00000 0.00183 0.00181 2.65395 R24 2.04188 0.00001 0.00000 0.00005 0.00005 2.04194 R25 2.65352 0.00005 0.00000 0.00128 0.00127 2.65479 R26 2.68819 -0.00022 0.00000 -0.00490 -0.00490 2.68330 R27 2.59640 -0.00016 0.00000 -0.00092 -0.00092 2.59549 R28 2.04217 -0.00000 0.00000 0.00007 0.00007 2.04224 R29 2.04342 -0.00079 0.00000 -0.00338 -0.00338 2.04003 R30 2.35406 0.00020 0.00000 0.00234 0.00234 2.35640 R31 2.35381 0.00024 0.00000 0.00249 0.00249 2.35630 R32 4.36187 0.00063 0.00000 -0.03429 -0.03420 4.32766 R33 2.61674 0.00014 0.00000 0.00166 0.00165 2.61839 R34 2.04548 0.00016 0.00000 0.00151 0.00151 2.04699 R35 2.04761 -0.00001 0.00000 -0.00012 -0.00012 2.04749 R36 1.82372 0.00007 0.00000 -0.00014 -0.00014 1.82358 A1 1.84762 -0.00000 0.00000 -0.00007 -0.00007 1.84754 A2 1.94076 -0.00000 0.00000 0.00001 0.00001 1.94077 A3 1.94058 -0.00000 0.00000 0.00012 0.00012 1.94070 A4 1.91078 -0.00000 0.00000 -0.00015 -0.00015 1.91063 A5 1.91042 0.00000 0.00000 0.00008 0.00008 1.91050 A6 1.91248 0.00001 0.00000 0.00000 0.00000 1.91249 A7 2.06403 0.00002 0.00000 0.00036 0.00036 2.06439 A8 2.17633 -0.00012 0.00000 -0.00127 -0.00126 2.17506 A9 2.02632 -0.00007 0.00000 -0.00037 -0.00036 2.02595 A10 2.08054 0.00018 0.00000 0.00165 0.00163 2.08217 A11 2.09053 -0.00006 0.00000 0.00185 0.00185 2.09238 A12 2.11224 0.00005 0.00000 -0.00093 -0.00093 2.11131 A13 2.08042 0.00000 0.00000 -0.00094 -0.00095 2.07947 A14 2.12778 -0.00021 0.00000 -0.00501 -0.00497 2.12281 A15 2.09103 0.00081 0.00000 0.01709 0.01707 2.10810 A16 2.06379 -0.00060 0.00000 -0.01205 -0.01206 2.05173 A17 2.13175 0.00005 0.00000 0.01344 0.01328 2.14503 A18 2.04719 0.00021 0.00000 0.00370 0.00359 2.05078 A19 2.10024 -0.00028 0.00000 -0.01439 -0.01459 2.08565 A20 2.17996 0.00292 0.00000 -0.01018 -0.01039 2.16958 A21 1.99123 -0.00099 0.00000 0.00643 0.00640 1.99763 A22 1.74655 -0.00274 0.00000 -0.00058 -0.00086 1.74569 A23 2.01050 -0.00116 0.00000 0.01216 0.01225 2.02274 A24 1.92831 0.00002 0.00000 -0.02051 -0.02064 1.90767 A25 2.23012 0.00460 0.00000 0.00988 0.00984 2.23996 A26 2.03221 -0.00171 0.00000 0.00773 0.00770 2.03991 A27 2.01810 -0.00289 0.00000 -0.01649 -0.01654 2.00157 A28 2.08910 -0.00167 0.00000 -0.00975 -0.00988 2.07922 A29 2.15509 0.00219 0.00000 0.01281 0.01270 2.16779 A30 2.03645 -0.00047 0.00000 -0.00137 -0.00141 2.03504 A31 2.13000 0.00043 0.00000 0.00254 0.00256 2.13256 A32 2.07258 -0.00022 0.00000 -0.00273 -0.00274 2.06984 A33 2.08048 -0.00020 0.00000 0.00023 0.00022 2.08069 A34 2.08685 -0.00015 0.00000 -0.00110 -0.00110 2.08575 A35 2.11014 0.00008 0.00000 0.00075 0.00075 2.11089 A36 2.08619 0.00007 0.00000 0.00035 0.00035 2.08655 A37 2.09593 -0.00021 0.00000 -0.00234 -0.00235 2.09359 A38 2.09340 0.00006 0.00000 0.00098 0.00099 2.09438 A39 2.09368 0.00015 0.00000 0.00141 0.00141 2.09509 A40 2.09250 0.00028 0.00000 0.00345 0.00345 2.09595 A41 2.08360 -0.00014 0.00000 -0.00201 -0.00204 2.08156 A42 2.10683 -0.00014 0.00000 -0.00120 -0.00123 2.10560 A43 2.12323 0.00015 0.00000 -0.00079 -0.00079 2.12244 A44 2.07695 0.00035 0.00000 0.00820 0.00815 2.08509 A45 2.08219 -0.00048 0.00000 -0.00681 -0.00686 2.07532 A46 2.07856 0.00002 0.00000 0.00041 0.00041 2.07898 A47 2.07824 0.00011 0.00000 0.00176 0.00176 2.08000 A48 2.12638 -0.00013 0.00000 -0.00217 -0.00217 2.12421 A49 2.12074 -0.00002 0.00000 0.00012 0.00014 2.12088 A50 2.08520 -0.00002 0.00000 0.00051 0.00050 2.08569 A51 2.07713 0.00004 0.00000 -0.00059 -0.00060 2.07652 A52 2.09955 -0.00012 0.00000 -0.00224 -0.00226 2.09729 A53 2.07681 0.00007 0.00000 0.00153 0.00152 2.07833 A54 2.10681 0.00005 0.00000 0.00077 0.00077 2.10757 A55 1.61582 -0.00025 0.00000 -0.01983 -0.02154 1.59429 A56 1.45477 -0.00008 0.00000 0.06237 0.06386 1.51863 D1 -3.12529 -0.00005 0.00000 -0.02194 -0.02194 3.13596 D2 -1.05155 -0.00006 0.00000 -0.02215 -0.02215 -1.07370 D3 1.08467 -0.00005 0.00000 -0.02205 -0.02205 1.06262 D4 -0.01489 0.00005 0.00000 0.02060 0.02060 0.00571 D5 3.12584 0.00001 0.00000 0.02098 0.02098 -3.13636 D6 3.13835 0.00004 0.00000 -0.00094 -0.00092 3.13743 D7 -0.00701 0.00005 0.00000 -0.00523 -0.00525 -0.01225 D8 -0.00237 0.00008 0.00000 -0.00134 -0.00130 -0.00367 D9 3.13547 0.00009 0.00000 -0.00562 -0.00563 3.12983 D10 3.14159 -0.00005 0.00000 -0.00559 -0.00557 3.13603 D11 -0.00726 -0.00003 0.00000 0.00279 0.00276 -0.00450 D12 -0.00081 -0.00010 0.00000 -0.00524 -0.00521 -0.00602 D13 3.13352 -0.00007 0.00000 0.00315 0.00312 3.13664 D14 0.00847 0.00000 0.00000 -0.00053 -0.00057 0.00789 D15 3.11264 0.00024 0.00000 0.00040 0.00032 3.11295 D16 -3.12944 -0.00001 0.00000 0.00367 0.00368 -3.12576 D17 -0.02527 0.00023 0.00000 0.00461 0.00457 -0.02070 D18 -3.05667 0.00005 0.00000 -0.02344 -0.02372 -3.08039 D19 -0.01087 -0.00007 0.00000 0.00856 0.00860 -0.00228 D20 0.12178 -0.00021 0.00000 -0.02496 -0.02518 0.09660 D21 -3.11560 -0.00034 0.00000 0.00704 0.00713 -3.10847 D22 -2.60776 0.00039 0.00000 0.19516 0.19513 -2.41263 D23 1.02778 -0.00091 0.00000 0.17217 0.17215 1.19993 D24 -0.44586 -0.00023 0.00000 0.15901 0.15900 -0.28686 D25 0.63247 0.00049 0.00000 0.16118 0.16118 0.79365 D26 -2.01518 -0.00081 0.00000 0.13819 0.13820 -1.87697 D27 2.79436 -0.00013 0.00000 0.12503 0.12506 2.91942 D28 0.00757 0.00006 0.00000 -0.01520 -0.01520 -0.00763 D29 -3.11722 0.00003 0.00000 -0.01763 -0.01759 -3.13481 D30 3.05520 -0.00004 0.00000 0.01778 0.01754 3.07273 D31 -0.06959 -0.00007 0.00000 0.01535 0.01515 -0.05445 D32 0.57126 -0.00202 0.00000 -0.09445 -0.09441 0.47685 D33 -2.65406 -0.00210 0.00000 -0.07830 -0.07818 -2.73224 D34 -3.06906 -0.00065 0.00000 -0.07274 -0.07270 3.14142 D35 -0.01120 -0.00073 0.00000 -0.05659 -0.05647 -0.06767 D36 -1.50959 -0.00040 0.00000 -0.06459 -0.06480 -1.57438 D37 1.54827 -0.00048 0.00000 -0.04844 -0.04856 1.49971 D38 -3.08320 -0.00033 0.00000 0.19501 0.19497 -2.88823 D39 -0.75546 0.00138 0.00000 0.16991 0.17000 -0.58546 D40 -2.91757 -0.00091 0.00000 0.02588 0.02583 -2.89174 D41 0.30321 -0.00163 0.00000 -0.00024 -0.00032 0.30289 D42 0.30717 -0.00087 0.00000 0.00886 0.00894 0.31611 D43 -2.75523 -0.00159 0.00000 -0.01725 -0.01721 -2.77244 D44 -3.12050 -0.00032 0.00000 -0.01895 -0.01879 -3.13929 D45 0.03856 -0.00046 0.00000 -0.02146 -0.02132 0.01724 D46 -0.05281 0.00047 0.00000 0.00610 0.00607 -0.04675 D47 3.10624 0.00034 0.00000 0.00359 0.00354 3.10979 D48 3.11127 0.00024 0.00000 0.01796 0.01813 3.12939 D49 0.01365 -0.00024 0.00000 0.00202 0.00209 0.01574 D50 0.04665 -0.00040 0.00000 -0.00705 -0.00704 0.03961 D51 -3.05096 -0.00088 0.00000 -0.02298 -0.02308 -3.07404 D52 0.01912 -0.00022 0.00000 -0.00011 -0.00007 0.01905 D53 -3.11993 -0.00016 0.00000 -0.00115 -0.00113 -3.12106 D54 -3.14002 -0.00008 0.00000 0.00238 0.00244 -3.13757 D55 0.00412 -0.00002 0.00000 0.00135 0.00138 0.00550 D56 0.02296 -0.00013 0.00000 -0.00540 -0.00541 0.01755 D57 -3.13903 0.00001 0.00000 -0.00207 -0.00208 -3.14111 D58 -3.12114 -0.00019 0.00000 -0.00438 -0.00436 -3.12550 D59 0.00005 -0.00004 0.00000 -0.00105 -0.00103 -0.00098 D60 -0.02884 0.00020 0.00000 0.00450 0.00448 -0.02436 D61 3.08851 0.00036 0.00000 0.01579 0.01578 3.10429 D62 3.13315 0.00006 0.00000 0.00117 0.00116 3.13431 D63 -0.03268 0.00021 0.00000 0.01246 0.01246 -0.02022 D64 -0.02800 0.00008 0.00000 0.03413 0.03413 0.00613 D65 3.11252 0.00008 0.00000 0.03444 0.03444 -3.13622 D66 3.09322 0.00022 0.00000 0.03742 0.03741 3.13063 D67 -0.04945 0.00022 0.00000 0.03773 0.03773 -0.01172 D68 -0.00721 0.00006 0.00000 0.00183 0.00187 -0.00535 D69 3.09028 0.00056 0.00000 0.01818 0.01818 3.10846 D70 -3.12424 -0.00010 0.00000 -0.00960 -0.00959 -3.13382 D71 -0.02675 0.00040 0.00000 0.00675 0.00673 -0.02002 D72 1.89805 -0.00042 0.00000 -0.17835 -0.17751 1.72054 D73 -0.00192 0.00002 0.00000 0.01384 0.01379 0.01187 D74 -3.13612 -0.00000 0.00000 0.00531 0.00531 -3.13081 D75 3.12295 0.00005 0.00000 0.01628 0.01617 3.13912 D76 -0.01125 0.00003 0.00000 0.00775 0.00770 -0.00356 Item Value Threshold Converged? Maximum Force 0.004605 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.458253 0.001800 NO RMS Displacement 0.126617 0.001200 NO Predicted change in Energy=-5.419253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952787 0.098715 0.801149 2 8 0 -0.095932 -0.841846 1.448051 3 6 0 1.079033 -0.389366 1.977521 4 6 0 1.506768 0.938560 1.939062 5 6 0 2.724559 1.292739 2.516421 6 6 0 3.546170 0.345567 3.132913 7 6 0 4.815601 0.703572 3.824677 8 6 0 5.988732 -0.023028 3.726678 9 6 0 6.430022 -0.851549 2.651119 10 6 0 7.513712 -1.749702 2.867496 11 6 0 7.990370 -2.572615 1.877334 12 6 0 7.413727 -2.520971 0.597809 13 6 0 6.371502 -1.616629 0.334104 14 6 0 5.896383 -0.803085 1.333521 15 1 0 5.116312 -0.093567 1.102268 16 1 0 5.959401 -1.561756 -0.663438 17 7 0 7.898128 -3.367799 -0.433924 18 8 0 8.831750 -4.155685 -0.183960 19 8 0 7.378755 -3.305116 -1.565772 20 1 0 8.801673 -3.260132 2.068881 21 1 0 7.964759 -1.790775 3.852374 22 1 0 6.702373 0.084220 4.539150 23 1 0 4.684075 1.267303 4.738307 24 6 0 3.099021 -0.984844 3.153856 25 6 0 1.885225 -1.349934 2.594145 26 1 0 1.547548 -2.378963 2.626048 27 1 0 3.707485 -1.744679 3.629027 28 1 0 3.082716 2.312996 2.471963 29 1 0 0.909634 1.701726 1.459539 30 1 0 -1.812373 -0.470888 0.455984 31 1 0 -1.284790 0.874032 1.496217 32 1 0 -0.455824 0.562475 -0.054573 33 8 0 5.137374 2.706711 3.015755 34 1 0 6.051227 2.709804 3.325719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427353 0.000000 3 C 2.397992 1.365877 0.000000 4 C 2.837181 2.445319 1.395644 0.000000 5 C 4.229743 3.695002 2.414052 1.393485 0.000000 6 C 5.073330 4.184928 2.821671 2.436408 1.397227 7 C 6.540785 5.670963 4.309111 3.815644 2.535963 8 C 7.533806 6.548721 5.224835 4.920186 3.721665 9 C 7.670154 6.635928 5.412987 5.286770 4.283289 10 C 8.908874 7.793953 6.636841 6.646210 5.684689 11 C 9.395437 8.280587 7.248668 7.373551 6.563396 12 C 8.769417 7.741922 6.824639 6.975635 6.341432 13 C 7.536959 6.608242 5.676022 5.724553 5.150449 14 C 6.928766 5.993535 4.877782 4.761168 3.981482 15 H 6.079606 5.277023 4.141641 3.846338 3.105182 16 H 7.258135 6.453194 5.671609 5.731537 5.359463 17 N 9.585448 8.592279 7.822160 8.063824 7.562471 18 O 10.714827 9.661702 8.886044 9.171363 8.618304 19 O 9.306072 8.427441 7.793781 8.048159 7.711427 20 H 10.394157 9.241261 8.239467 8.417927 7.606592 21 H 9.612637 8.464986 7.272706 7.267440 6.225153 22 H 8.519057 7.525254 6.197433 5.872364 4.623305 23 H 6.974312 6.174363 4.833510 4.247249 2.962621 24 C 4.809001 3.624631 2.412201 2.776775 2.394563 25 C 3.656190 2.344497 1.397448 2.410304 2.773850 26 H 3.964949 2.539967 2.144432 3.388151 3.857301 27 H 5.754401 4.476354 3.387197 3.859910 3.380820 28 H 4.896932 4.594042 3.400290 2.157932 1.082209 29 H 2.543961 2.735152 2.160941 1.081172 2.139678 30 H 1.087416 2.016923 3.268325 3.899072 5.285786 31 H 1.092915 2.088047 2.723138 2.827202 4.158246 32 H 1.092843 2.087946 2.718675 2.822727 4.154291 33 O 6.985427 6.514403 5.209007 4.179345 2.840832 34 H 7.889706 7.343529 6.012088 5.070723 3.705369 6 7 8 9 10 6 C 0.000000 7 C 1.489348 0.000000 8 C 2.540576 1.383398 0.000000 9 C 3.159400 2.530216 1.427589 0.000000 10 C 4.494662 3.770219 2.458691 1.424037 0.000000 11 C 5.462891 4.960313 3.731892 2.448571 1.372883 12 C 5.440753 5.249821 4.249724 2.823249 2.399236 13 C 4.434642 4.470824 3.767710 2.440765 2.782162 14 C 3.175014 3.105474 2.518773 1.422387 2.421759 15 H 2.604171 2.852608 2.766518 2.167790 3.406808 16 H 4.886087 5.155887 4.652060 3.422304 3.862473 17 N 6.741732 6.649340 5.669558 4.243152 3.696672 18 O 7.694171 7.470677 6.360400 4.972252 4.103336 19 O 7.077699 7.190012 6.380775 4.970136 4.700147 20 H 6.461698 5.889189 4.597800 3.430015 2.139633 21 H 4.960394 4.017429 2.654319 2.163465 1.084028 22 H 3.465172 2.110445 1.086690 2.124735 2.610741 23 H 2.172950 1.081578 2.095347 3.448799 4.539725 24 C 1.403700 2.499479 3.098975 3.371361 4.489599 25 C 2.433873 3.783940 4.458933 4.572397 5.649284 26 H 3.416792 4.649613 5.146449 5.115875 6.004114 27 H 2.154363 2.694463 2.859669 3.027571 3.881664 28 H 2.126598 2.724513 3.933987 4.609869 6.024590 29 H 3.404507 4.674052 5.823395 6.197883 7.583438 30 H 6.045373 7.527117 8.470848 8.538184 9.717336 31 H 5.127984 6.531887 7.660535 7.989352 9.283211 32 H 5.120848 6.546481 7.494864 7.532271 8.797622 33 O 2.849677 2.184138 2.946472 3.803303 5.052581 34 H 3.449942 2.408464 2.762796 3.644421 4.715509 11 12 13 14 15 11 C 0.000000 12 C 1.404411 0.000000 13 C 2.432325 1.404852 0.000000 14 C 2.794951 2.407227 1.373472 0.000000 15 H 3.873838 3.380072 2.117852 1.079539 0.000000 16 H 3.406199 2.150791 1.080707 2.137147 2.446241 17 N 2.445964 1.419941 2.446844 3.702512 4.562782 18 O 2.731843 2.300921 3.573236 4.707340 5.653288 19 O 3.572899 2.301561 2.734058 4.106517 4.748803 20 H 1.080547 2.153325 3.408268 3.875377 4.954126 21 H 2.124315 3.380683 3.866138 3.405633 4.307813 22 H 3.975296 4.777784 4.548052 3.422425 3.789375 23 H 5.819083 6.240653 5.528244 4.165185 3.906351 24 C 5.298662 5.244974 4.365694 3.342438 3.012118 25 C 6.267501 5.993415 5.030466 4.240001 3.774133 26 H 6.489070 6.208541 5.394877 4.802748 4.503445 27 H 4.700745 4.850479 4.239091 3.308658 3.330987 28 H 6.950385 6.755543 5.552343 4.350027 3.435567 29 H 8.281386 7.802370 6.489228 5.581901 4.587685 30 H 10.125772 9.452190 8.264586 7.765652 6.968983 31 H 9.902182 9.380692 8.134660 7.376207 6.485796 32 H 9.214079 8.477210 7.177182 6.643952 5.728645 33 O 6.107935 6.193296 5.235035 3.965435 3.391671 34 H 5.810512 6.054660 5.269759 4.041438 3.698201 16 17 18 19 20 16 H 0.000000 17 N 2.659535 0.000000 18 O 3.899840 1.246955 0.000000 19 O 2.422411 1.246899 2.178088 0.000000 20 H 4.292850 2.663085 2.424503 3.903514 0.000000 21 H 4.946359 4.567690 4.757780 5.656229 2.457698 22 H 5.507101 6.170716 6.694686 7.015352 4.657680 23 H 6.229677 7.652861 8.416693 8.240736 6.676685 24 C 4.804824 6.448415 7.352512 6.780462 6.234929 25 C 5.220692 7.028227 7.990264 7.162856 7.194582 26 H 5.563541 7.118363 8.007028 7.241001 7.328658 27 H 4.850756 6.058347 6.827145 6.549741 5.539079 28 H 5.754977 7.993985 9.052577 8.143858 7.995543 29 H 6.376322 8.838796 9.988507 8.721840 9.342142 30 H 7.927393 10.172406 11.282048 9.828386 11.092308 31 H 7.942006 10.297793 11.422146 10.094456 10.915859 32 H 6.785144 9.240101 10.418100 8.866939 10.238293 33 O 5.694910 7.511439 8.424908 7.883922 7.065895 34 H 5.845343 7.381274 8.196590 7.865639 6.692139 21 22 23 24 25 21 H 0.000000 22 H 2.362391 0.000000 23 H 4.571609 2.347951 0.000000 24 C 4.981251 4.005756 3.177270 0.000000 25 C 6.224004 5.389319 4.391005 1.385594 0.000000 26 H 6.559759 6.024903 5.253065 2.151562 1.083487 27 H 4.263378 3.625265 3.355036 1.083219 2.132472 28 H 6.525398 4.726798 2.965492 3.367639 3.855641 29 H 8.227880 6.756933 5.018510 3.857692 3.398784 30 H 10.434073 9.459455 7.972668 5.627119 4.360812 31 H 9.909936 8.583589 6.803907 5.041923 4.024979 32 H 9.576443 8.518850 7.063076 5.032409 4.019145 33 O 5.377864 3.412830 2.290101 4.219186 5.216378 34 H 4.918758 2.964809 2.438303 4.732386 5.862785 26 27 28 29 30 26 H 0.000000 27 H 2.464470 0.000000 28 H 4.939125 4.265426 0.000000 29 H 4.291817 4.940886 2.474052 0.000000 30 H 4.431591 6.493041 5.981310 3.624458 0.000000 31 H 4.458770 6.027382 4.700830 2.345617 1.780236 32 H 4.455478 6.018722 4.687107 2.335574 1.780093 33 O 6.237211 4.715459 2.161560 4.615798 8.059066 34 H 6.831414 5.042572 3.114228 5.561909 8.954797 31 32 33 34 31 H 0.000000 32 H 1.785834 0.000000 33 O 6.849226 6.731161 0.000000 34 H 7.780378 7.640623 0.964995 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.204655 -2.496313 0.433090 2 8 0 4.189610 -2.233098 -0.535279 3 6 0 3.442323 -1.098128 -0.397349 4 6 0 3.602199 -0.162986 0.626257 5 6 0 2.786238 0.965806 0.669128 6 6 0 1.793487 1.189074 -0.288390 7 6 0 0.956822 2.420935 -0.314204 8 6 0 -0.404058 2.434152 -0.562444 9 6 0 -1.358654 1.400866 -0.319388 10 6 0 -2.646159 1.491025 -0.921121 11 6 0 -3.612256 0.534916 -0.727931 12 6 0 -3.342570 -0.562184 0.106342 13 6 0 -2.099056 -0.663347 0.752135 14 6 0 -1.136282 0.294298 0.546200 15 1 0 -0.199069 0.214421 1.075969 16 1 0 -1.916027 -1.493966 1.418843 17 7 0 -4.333953 -1.557500 0.313074 18 8 0 -5.435900 -1.444439 -0.259487 19 8 0 -4.080145 -2.522030 1.061418 20 1 0 -4.576292 0.613865 -1.209578 21 1 0 -2.860672 2.337814 -1.563032 22 1 0 -0.825972 3.362550 -0.937891 23 1 0 1.494009 3.321593 -0.578887 24 6 0 1.646210 0.232078 -1.304678 25 6 0 2.457762 -0.889258 -1.366821 26 1 0 2.339823 -1.615151 -2.162504 27 1 0 0.890769 0.376038 -2.067533 28 1 0 2.879800 1.686773 1.470769 29 1 0 4.348063 -0.303100 1.396315 30 1 0 5.661694 -3.437290 0.136187 31 1 0 5.962003 -1.708355 0.435910 32 1 0 4.778622 -2.598331 1.434287 33 8 0 1.330491 3.176435 1.700753 34 1 0 0.584508 3.785090 1.635453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5034889 0.1685208 0.1394209 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1429.1082981651 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.47D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.16D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999944 -0.010217 -0.000189 0.002622 Ang= -1.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 20940492. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 165. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1800 755. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 138. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-14 for 1765 1715. Error on total polarization charges = 0.02527 SCF Done: E(RB3LYP) = -935.940902121 A.U. after 15 cycles NFock= 15 Conv=0.60D-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 0.000015754 -0.000065447 0.000109406 2 8 -0.000230491 -0.000064235 -0.000258075 3 6 0.000112185 0.000428084 0.000248341 4 6 -0.000094862 0.000120448 -0.000221889 5 6 0.001562713 -0.000547254 0.001547476 6 6 -0.000313221 0.001943814 -0.002099442 7 6 0.002232660 -0.000033032 -0.001674177 8 6 -0.001542276 0.000550712 0.001183978 9 6 0.001566616 0.000454545 0.000140154 10 6 0.000160425 0.000604849 -0.000154165 11 6 0.000002514 0.000070157 -0.000200347 12 6 -0.000258330 0.000472126 0.000236100 13 6 0.000356248 -0.000708842 -0.000477745 14 6 -0.000165931 -0.001437528 -0.000267660 15 1 -0.000685254 -0.000287873 0.000111657 16 1 0.000111942 0.000163626 -0.000048168 17 7 0.000251721 -0.000505082 -0.000630924 18 8 -0.000278327 0.000309588 -0.000053632 19 8 0.000092961 0.000021045 0.000482761 20 1 -0.000021728 0.000022603 0.000026190 21 1 -0.000080310 -0.000125720 -0.000048803 22 1 -0.001238940 -0.000113696 0.000745474 23 1 0.000300761 -0.000917740 0.000457299 24 6 -0.000634355 -0.000141647 0.000871221 25 6 0.000279668 0.000263558 -0.000159727 26 1 0.000003939 -0.000010613 -0.000094099 27 1 0.000037401 0.000185328 0.000006942 28 1 -0.001600306 -0.000935333 0.000025794 29 1 -0.000112605 -0.000007772 0.000057370 30 1 -0.000016056 0.000002118 0.000010740 31 1 0.000017168 0.000029302 -0.000009424 32 1 0.000006376 0.000008635 -0.000026455 33 8 0.000234315 0.000258347 0.000486168 34 1 -0.000072376 -0.000007068 -0.000322341 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232660 RMS 0.000646316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003429097 RMS 0.000629129 Search for a saddle point. Step number 28 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 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 --- -0.01157 0.00036 0.00154 0.00389 0.00635 Eigenvalues --- 0.01109 0.01273 0.01411 0.01487 0.01551 Eigenvalues --- 0.01711 0.01744 0.01778 0.01834 0.01990 Eigenvalues --- 0.02012 0.02290 0.02330 0.02355 0.02439 Eigenvalues --- 0.02537 0.02599 0.02767 0.02814 0.02970 Eigenvalues --- 0.03101 0.03295 0.03899 0.06357 0.08520 Eigenvalues --- 0.08557 0.09046 0.09591 0.10857 0.10926 Eigenvalues --- 0.11007 0.11251 0.11300 0.11455 0.11785 Eigenvalues --- 0.12212 0.12507 0.12563 0.12761 0.14784 Eigenvalues --- 0.17162 0.17591 0.17665 0.18062 0.18272 Eigenvalues --- 0.18605 0.19108 0.19669 0.19969 0.21873 Eigenvalues --- 0.21982 0.23317 0.24760 0.25958 0.26711 Eigenvalues --- 0.27789 0.31546 0.32033 0.32200 0.32882 Eigenvalues --- 0.33081 0.33832 0.34165 0.34761 0.35206 Eigenvalues --- 0.35331 0.35444 0.35529 0.35593 0.35865 Eigenvalues --- 0.36171 0.36503 0.36844 0.37159 0.38453 Eigenvalues --- 0.39229 0.40254 0.40759 0.42703 0.43690 Eigenvalues --- 0.44127 0.44846 0.46095 0.46493 0.48497 Eigenvalues --- 0.48550 0.51857 0.51887 0.52126 0.64426 Eigenvalues --- 2.82362 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D36 D41 1 0.79321 0.23467 -0.19169 -0.18521 0.17563 D26 D32 D40 D35 D37 1 -0.15712 -0.14397 0.13756 0.13408 -0.12753 RFO step: Lambda0=1.316115689D-05 Lambda=-4.48964324D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12539879 RMS(Int)= 0.00448562 Iteration 2 RMS(Cart)= 0.00659028 RMS(Int)= 0.00023641 Iteration 3 RMS(Cart)= 0.00002603 RMS(Int)= 0.00023568 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69731 -0.00006 0.00000 -0.00106 -0.00106 2.69625 R2 2.05492 0.00001 0.00000 0.00013 0.00013 2.05505 R3 2.06531 0.00001 0.00000 0.00020 0.00020 2.06551 R4 2.06517 0.00003 0.00000 0.00036 0.00036 2.06553 R5 2.58113 0.00028 0.00000 0.00308 0.00308 2.58422 R6 2.63739 -0.00055 0.00000 -0.00308 -0.00308 2.63430 R7 2.64079 -0.00012 0.00000 0.00105 0.00104 2.64184 R8 2.63331 0.00006 0.00000 0.00335 0.00335 2.63665 R9 2.04312 0.00003 0.00000 0.00017 0.00017 2.04329 R10 2.64038 -0.00103 0.00000 -0.00996 -0.00995 2.63042 R11 2.04508 -0.00141 0.00000 -0.00634 -0.00634 2.03874 R12 2.81446 0.00054 0.00000 -0.00049 -0.00049 2.81397 R13 2.65261 0.00008 0.00000 -0.00004 -0.00004 2.65257 R14 2.61424 -0.00127 0.00000 -0.02290 -0.02290 2.59134 R15 2.04389 -0.00025 0.00000 0.00113 0.00126 2.04514 R16 4.12742 -0.00014 0.00000 0.12655 0.12640 4.25383 R17 2.69775 0.00153 0.00000 0.01234 0.01234 2.71009 R18 2.05355 -0.00027 0.00000 -0.00117 -0.00117 2.05237 R19 2.69104 -0.00015 0.00000 -0.00593 -0.00593 2.68511 R20 2.68792 0.00088 0.00000 0.00016 0.00016 2.68808 R21 2.59437 0.00013 0.00000 0.00328 0.00328 2.59765 R22 2.04852 -0.00007 0.00000 -0.00054 -0.00054 2.04798 R23 2.65395 -0.00015 0.00000 -0.00503 -0.00503 2.64892 R24 2.04194 -0.00003 0.00000 -0.00019 -0.00019 2.04175 R25 2.65479 -0.00054 0.00000 -0.00586 -0.00585 2.64893 R26 2.68330 0.00027 0.00000 0.01308 0.01308 2.69638 R27 2.59549 0.00053 0.00000 0.00452 0.00452 2.60001 R28 2.04224 0.00001 0.00000 -0.00025 -0.00025 2.04199 R29 2.04003 0.00028 0.00000 0.00225 0.00225 2.04229 R30 2.35640 -0.00041 0.00000 -0.00686 -0.00686 2.34954 R31 2.35630 -0.00048 0.00000 -0.00696 -0.00696 2.34934 R32 4.32766 0.00038 0.00000 0.09449 0.09458 4.42224 R33 2.61839 -0.00008 0.00000 -0.00067 -0.00067 2.61772 R34 2.04699 -0.00011 0.00000 0.00072 0.00072 2.04771 R35 2.04749 0.00001 0.00000 0.00019 0.00019 2.04768 R36 1.82358 -0.00017 0.00000 -0.00047 -0.00047 1.82311 A1 1.84754 0.00001 0.00000 0.00050 0.00050 1.84804 A2 1.94077 0.00002 0.00000 0.00059 0.00059 1.94135 A3 1.94070 -0.00000 0.00000 0.00022 0.00022 1.94092 A4 1.91063 0.00000 0.00000 -0.00021 -0.00021 1.91042 A5 1.91050 -0.00000 0.00000 -0.00016 -0.00016 1.91034 A6 1.91249 -0.00002 0.00000 -0.00090 -0.00090 1.91159 A7 2.06439 -0.00006 0.00000 -0.00164 -0.00164 2.06275 A8 2.17506 0.00006 0.00000 0.00095 0.00095 2.17601 A9 2.02595 0.00018 0.00000 -0.00066 -0.00066 2.02529 A10 2.08217 -0.00024 0.00000 -0.00028 -0.00029 2.08188 A11 2.09238 -0.00002 0.00000 -0.00073 -0.00073 2.09165 A12 2.11131 -0.00006 0.00000 -0.00007 -0.00007 2.11124 A13 2.07947 0.00008 0.00000 0.00082 0.00082 2.08029 A14 2.12281 0.00048 0.00000 -0.00045 -0.00045 2.12235 A15 2.10810 -0.00132 0.00000 -0.00895 -0.00896 2.09914 A16 2.05173 0.00085 0.00000 0.00961 0.00960 2.06133 A17 2.14503 0.00091 0.00000 0.00017 0.00016 2.14518 A18 2.05078 -0.00039 0.00000 0.00410 0.00410 2.05488 A19 2.08565 -0.00055 0.00000 -0.00391 -0.00392 2.08173 A20 2.16958 0.00244 0.00000 0.00650 0.00649 2.17606 A21 1.99763 -0.00070 0.00000 0.00337 0.00316 2.00079 A22 1.74569 -0.00062 0.00000 -0.01639 -0.01636 1.72932 A23 2.02274 -0.00179 0.00000 -0.00643 -0.00622 2.01652 A24 1.90767 -0.00018 0.00000 0.01573 0.01576 1.92342 A25 2.23996 0.00343 0.00000 0.00844 0.00842 2.24837 A26 2.03991 -0.00287 0.00000 -0.01710 -0.01713 2.02278 A27 2.00157 -0.00055 0.00000 0.00931 0.00929 2.01085 A28 2.07922 -0.00092 0.00000 -0.00507 -0.00507 2.07415 A29 2.16779 0.00166 0.00000 0.00441 0.00441 2.17220 A30 2.03504 -0.00073 0.00000 0.00085 0.00083 2.03587 A31 2.13256 0.00032 0.00000 -0.00000 -0.00001 2.13254 A32 2.06984 -0.00011 0.00000 0.00212 0.00212 2.07196 A33 2.08069 -0.00021 0.00000 -0.00210 -0.00209 2.07860 A34 2.08575 0.00022 0.00000 -0.00139 -0.00139 2.08436 A35 2.11089 -0.00015 0.00000 -0.00051 -0.00051 2.11038 A36 2.08655 -0.00008 0.00000 0.00190 0.00190 2.08844 A37 2.09359 -0.00003 0.00000 0.00413 0.00413 2.09772 A38 2.09438 0.00010 0.00000 -0.00162 -0.00163 2.09276 A39 2.09509 -0.00007 0.00000 -0.00245 -0.00246 2.09263 A40 2.09595 -0.00010 0.00000 -0.00259 -0.00259 2.09335 A41 2.08156 0.00008 0.00000 0.00312 0.00312 2.08468 A42 2.10560 0.00002 0.00000 -0.00058 -0.00058 2.10502 A43 2.12244 0.00032 0.00000 -0.00058 -0.00059 2.12185 A44 2.08509 -0.00016 0.00000 -0.00063 -0.00062 2.08447 A45 2.07532 -0.00016 0.00000 0.00117 0.00117 2.07649 A46 2.07898 0.00001 0.00000 -0.00223 -0.00223 2.07675 A47 2.08000 -0.00014 0.00000 -0.00276 -0.00276 2.07724 A48 2.12421 0.00013 0.00000 0.00499 0.00499 2.12920 A49 2.12088 0.00008 0.00000 -0.00332 -0.00333 2.11755 A50 2.08569 -0.00020 0.00000 -0.00241 -0.00243 2.08326 A51 2.07652 0.00012 0.00000 0.00586 0.00584 2.08237 A52 2.09729 0.00009 0.00000 0.00076 0.00076 2.09804 A53 2.07833 -0.00009 0.00000 -0.00111 -0.00111 2.07722 A54 2.10757 -0.00000 0.00000 0.00035 0.00035 2.10793 A55 1.59429 0.00009 0.00000 -0.00114 -0.00325 1.59104 A56 1.51863 -0.00002 0.00000 -0.08870 -0.08697 1.43166 D1 3.13596 0.00003 0.00000 -0.00625 -0.00625 3.12971 D2 -1.07370 0.00005 0.00000 -0.00589 -0.00589 -1.07959 D3 1.06262 0.00003 0.00000 -0.00648 -0.00648 1.05614 D4 0.00571 0.00002 0.00000 0.00563 0.00562 0.01133 D5 -3.13636 -0.00006 0.00000 0.00850 0.00851 -3.12786 D6 3.13743 0.00003 0.00000 0.00311 0.00312 3.14055 D7 -0.01225 0.00013 0.00000 0.00649 0.00648 -0.00577 D8 -0.00367 0.00011 0.00000 0.00016 0.00015 -0.00352 D9 3.12983 0.00020 0.00000 0.00353 0.00351 3.13335 D10 3.13603 0.00008 0.00000 0.00187 0.00187 3.13790 D11 -0.00450 0.00000 0.00000 0.00120 0.00120 -0.00330 D12 -0.00602 0.00001 0.00000 0.00457 0.00459 -0.00143 D13 3.13664 -0.00006 0.00000 0.00390 0.00392 3.14056 D14 0.00789 0.00004 0.00000 -0.00175 -0.00176 0.00613 D15 3.11295 0.00032 0.00000 0.00515 0.00511 3.11806 D16 -3.12576 -0.00005 0.00000 -0.00506 -0.00506 -3.13082 D17 -0.02070 0.00022 0.00000 0.00184 0.00181 -0.01889 D18 -3.08039 0.00027 0.00000 -0.00757 -0.00757 -3.08796 D19 -0.00228 -0.00029 0.00000 -0.00133 -0.00132 -0.00360 D20 0.09660 0.00005 0.00000 -0.01389 -0.01392 0.08267 D21 -3.10847 -0.00051 0.00000 -0.00765 -0.00768 -3.11615 D22 -2.41263 -0.00112 0.00000 0.14191 0.14194 -2.27069 D23 1.19993 -0.00043 0.00000 0.13555 0.13546 1.33538 D24 -0.28686 -0.00040 0.00000 0.15253 0.15256 -0.13430 D25 0.79365 -0.00055 0.00000 0.13527 0.13532 0.92897 D26 -1.87697 0.00014 0.00000 0.12891 0.12884 -1.74814 D27 2.91942 0.00017 0.00000 0.14589 0.14594 3.06536 D28 -0.00763 0.00041 0.00000 0.00617 0.00616 -0.00147 D29 -3.13481 0.00022 0.00000 -0.00484 -0.00482 -3.13963 D30 3.07273 -0.00008 0.00000 0.01233 0.01231 3.08504 D31 -0.05445 -0.00027 0.00000 0.00132 0.00133 -0.05311 D32 0.47685 -0.00006 0.00000 -0.01575 -0.01566 0.46119 D33 -2.73224 0.00004 0.00000 -0.00322 -0.00320 -2.73544 D34 3.14142 -0.00047 0.00000 -0.00689 -0.00684 3.13459 D35 -0.06767 -0.00038 0.00000 0.00564 0.00563 -0.06204 D36 -1.57438 -0.00083 0.00000 -0.01226 -0.01230 -1.58668 D37 1.49971 -0.00073 0.00000 0.00027 0.00017 1.49988 D38 -2.88823 -0.00086 0.00000 -0.19003 -0.18978 -3.07801 D39 -0.58546 0.00157 0.00000 -0.18390 -0.18374 -0.76920 D40 -2.89174 -0.00136 0.00000 -0.08370 -0.08365 -2.97539 D41 0.30289 -0.00158 0.00000 -0.08793 -0.08788 0.21501 D42 0.31611 -0.00137 0.00000 -0.09514 -0.09519 0.22093 D43 -2.77244 -0.00159 0.00000 -0.09937 -0.09941 -2.87186 D44 -3.13929 0.00003 0.00000 0.00553 0.00554 -3.13375 D45 0.01724 -0.00005 0.00000 0.00426 0.00426 0.02151 D46 -0.04675 0.00031 0.00000 0.00957 0.00956 -0.03718 D47 3.10979 0.00023 0.00000 0.00829 0.00829 3.11807 D48 3.12939 -0.00007 0.00000 -0.00517 -0.00516 3.12423 D49 0.01574 -0.00025 0.00000 -0.00349 -0.00348 0.01226 D50 0.03961 -0.00028 0.00000 -0.00914 -0.00914 0.03047 D51 -3.07404 -0.00045 0.00000 -0.00745 -0.00746 -3.08150 D52 0.01905 -0.00012 0.00000 -0.00380 -0.00380 0.01525 D53 -3.12106 -0.00009 0.00000 -0.00307 -0.00307 -3.12413 D54 -3.13757 -0.00004 0.00000 -0.00249 -0.00249 -3.14006 D55 0.00550 -0.00001 0.00000 -0.00175 -0.00175 0.00375 D56 0.01755 -0.00006 0.00000 -0.00269 -0.00270 0.01486 D57 -3.14111 0.00002 0.00000 0.00078 0.00078 -3.14034 D58 -3.12550 -0.00010 0.00000 -0.00342 -0.00343 -3.12893 D59 -0.00098 -0.00002 0.00000 0.00005 0.00005 -0.00093 D60 -0.02436 0.00009 0.00000 0.00311 0.00310 -0.02126 D61 3.10429 0.00006 0.00000 -0.00119 -0.00119 3.10310 D62 3.13431 0.00001 0.00000 -0.00038 -0.00038 3.13393 D63 -0.02022 -0.00002 0.00000 -0.00467 -0.00468 -0.02489 D64 0.00613 -0.00009 0.00000 -0.01261 -0.01261 -0.00648 D65 -3.13622 -0.00009 0.00000 -0.01283 -0.01283 3.13413 D66 3.13063 -0.00001 0.00000 -0.00907 -0.00907 3.12155 D67 -0.01172 -0.00002 0.00000 -0.00929 -0.00930 -0.02102 D68 -0.00535 0.00008 0.00000 0.00307 0.00307 -0.00228 D69 3.10846 0.00025 0.00000 0.00137 0.00137 3.10983 D70 -3.13382 0.00011 0.00000 0.00740 0.00739 -3.12643 D71 -0.02002 0.00029 0.00000 0.00569 0.00569 -0.01433 D72 1.72054 0.00025 0.00000 0.17205 0.17332 1.89386 D73 0.01187 -0.00027 0.00000 -0.00790 -0.00789 0.00398 D74 -3.13081 -0.00020 0.00000 -0.00722 -0.00721 -3.13802 D75 3.13912 -0.00008 0.00000 0.00299 0.00302 -3.14105 D76 -0.00356 -0.00001 0.00000 0.00367 0.00369 0.00014 Item Value Threshold Converged? Maximum Force 0.003429 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.421569 0.001800 NO RMS Displacement 0.125955 0.001200 NO Predicted change in Energy=-2.828377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899705 0.129915 0.730283 2 8 0 -0.124995 -0.798704 1.487404 3 6 0 1.062909 -0.371481 2.013183 4 6 0 1.573191 0.918399 1.875008 5 6 0 2.798617 1.246221 2.456047 6 6 0 3.539704 0.310726 3.172419 7 6 0 4.817276 0.645649 3.860181 8 6 0 5.981870 -0.067102 3.733248 9 6 0 6.422031 -0.882724 2.638849 10 6 0 7.576403 -1.693494 2.809224 11 6 0 8.063676 -2.494228 1.803756 12 6 0 7.418991 -2.505880 0.559110 13 6 0 6.298028 -1.693736 0.338250 14 6 0 5.813442 -0.901332 1.353276 15 1 0 4.966631 -0.259094 1.157257 16 1 0 5.832011 -1.685271 -0.636636 17 7 0 7.915134 -3.334358 -0.491321 18 8 0 8.923300 -4.031725 -0.283630 19 8 0 7.325841 -3.337924 -1.585995 20 1 0 8.934034 -3.114837 1.960878 21 1 0 8.079834 -1.687547 3.768921 22 1 0 6.690800 0.033211 4.549888 23 1 0 4.700641 1.187130 4.789936 24 6 0 3.011215 -0.983558 3.298306 25 6 0 1.793212 -1.322371 2.732120 26 1 0 1.392051 -2.323416 2.837649 27 1 0 3.565334 -1.732184 3.852111 28 1 0 3.210350 2.236065 2.335177 29 1 0 1.034814 1.672988 1.318341 30 1 0 -1.781882 -0.415416 0.403166 31 1 0 -1.204856 0.982533 1.342345 32 1 0 -0.347341 0.486192 -0.143033 33 8 0 5.099386 2.740267 3.085509 34 1 0 5.950380 2.812576 3.534191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426794 0.000000 3 C 2.397725 1.367508 0.000000 4 C 2.836779 2.445918 1.394013 0.000000 5 C 4.231074 3.696958 2.413663 1.395257 0.000000 6 C 5.070017 4.183316 2.818466 2.433047 1.391960 7 C 6.538052 5.669416 4.305953 3.813056 2.531258 8 C 7.510838 6.547737 5.219909 4.884744 3.672759 9 C 7.633864 6.648040 5.419688 5.228647 4.206537 10 C 8.915785 7.865074 6.693804 6.613116 5.620846 11 C 9.401099 8.368346 7.318515 7.333315 6.491325 12 C 8.727967 7.790244 6.860741 6.901497 6.246958 13 C 7.435506 6.586111 5.653338 5.613284 5.037290 14 C 6.820406 5.940838 4.825328 4.643636 3.862287 15 H 5.894704 5.130773 3.998035 3.662935 2.941618 16 H 7.104883 6.386193 5.611766 5.587934 5.230661 17 N 9.549601 8.659594 7.874273 7.994104 7.473114 18 O 10.716282 9.770396 8.969866 9.120721 8.536644 19 O 9.222291 8.450347 7.808853 7.949076 7.605804 20 H 10.428097 9.362407 8.335668 8.393830 7.543697 21 H 9.652388 8.562393 7.351998 7.260459 6.182385 22 H 8.497912 7.518375 6.186421 5.841957 4.583084 23 H 6.997311 6.175518 4.834534 4.283686 3.011350 24 C 4.809351 3.626203 2.412898 2.776893 2.393014 25 C 3.656267 2.345861 1.398000 2.409170 2.772133 26 H 3.963833 2.539554 2.144325 3.386570 3.855692 27 H 5.757586 4.481267 3.390472 3.860462 3.377536 28 H 4.889182 4.588362 3.393299 2.151346 1.078853 29 H 2.543472 2.735508 2.159502 1.081264 2.141846 30 H 1.087486 2.016868 3.269085 3.898960 5.287374 31 H 1.093022 2.088049 2.725093 2.829379 4.163851 32 H 1.093033 2.087755 2.715451 2.819173 4.150892 33 O 6.953425 6.509409 5.208263 4.149526 2.814592 34 H 7.872880 7.358048 6.028189 5.049810 3.680961 6 7 8 9 10 6 C 0.000000 7 C 1.489088 0.000000 8 C 2.534060 1.371278 0.000000 9 C 3.164938 2.530379 1.434117 0.000000 10 C 4.521477 3.766814 2.457949 1.420898 0.000000 11 C 5.496120 4.962542 3.734675 2.447309 1.374618 12 C 5.459993 5.253392 4.253012 2.820262 2.397449 13 C 4.433817 4.479883 3.777818 2.442514 2.782078 14 C 3.154085 3.109674 2.527563 1.422471 2.419780 15 H 2.534106 2.854236 2.775482 2.168459 3.405497 16 H 4.873149 5.165679 4.662276 3.423596 3.862243 17 N 6.771559 6.661287 5.679741 4.247096 3.701455 18 O 7.732029 7.477194 6.364398 4.971261 4.104534 19 O 7.091543 7.198791 6.387400 4.969324 4.699455 20 H 6.503931 5.890357 4.598398 3.428138 2.140810 21 H 4.996167 4.012033 2.651144 2.161738 1.083742 22 H 3.450194 2.088269 1.086069 2.136175 2.606860 23 H 2.175367 1.082243 2.081162 3.445963 4.526724 24 C 1.403681 2.496373 3.139086 3.475446 4.645875 25 C 2.431275 3.780289 4.485846 4.650587 5.795600 26 H 3.415141 4.646837 5.192253 5.236012 6.216416 27 H 2.153165 2.687288 2.937052 3.217811 4.144610 28 H 2.125178 2.727137 3.865295 4.487088 5.893096 29 H 3.401153 4.671552 5.773478 6.107169 7.506552 30 H 6.042791 7.525005 8.454975 8.515917 9.746799 31 H 5.129458 6.535982 7.646383 7.957984 9.296417 32 H 5.111959 6.536392 7.442486 7.445616 8.732272 33 O 2.888396 2.251028 3.013248 3.882648 5.086274 34 H 3.493064 2.466935 2.886721 3.831362 4.845018 11 12 13 14 15 11 C 0.000000 12 C 1.401748 0.000000 13 C 2.430228 1.401754 0.000000 14 C 2.793529 2.404799 1.375865 0.000000 15 H 3.873690 3.379334 2.121694 1.080732 0.000000 16 H 3.404447 2.149818 1.080577 2.138844 2.449677 17 N 2.448522 1.426863 2.448440 3.706651 4.568230 18 O 2.731306 2.302468 3.570011 4.706383 5.653683 19 O 3.570243 2.302705 2.731752 4.106537 4.750842 20 H 1.080447 2.152008 3.406021 3.873872 4.953924 21 H 2.124351 3.377761 3.865795 3.404409 4.307353 22 H 3.976679 4.785766 4.568863 3.444047 3.816824 23 H 5.812029 6.239202 5.537919 4.172606 3.919014 24 C 5.481165 5.408248 4.479891 3.412093 2.988744 25 C 6.446226 6.145897 5.114870 4.270917 3.698829 26 H 6.753421 6.445854 5.541850 4.875898 4.456766 27 H 5.001155 5.127683 4.451552 3.462439 3.375776 28 H 6.798004 6.584308 5.381896 4.193266 3.270755 29 H 8.185733 7.667926 6.324305 5.428041 4.383843 30 H 10.159632 9.436653 8.180663 7.669926 6.792313 31 H 9.909917 9.335589 8.028941 7.266744 6.297869 32 H 9.133351 8.352329 7.010324 6.489947 5.521277 33 O 6.150597 6.267800 5.352061 4.095333 3.568185 34 H 5.968467 6.268485 5.535499 4.309090 4.006586 16 17 18 19 20 16 H 0.000000 17 N 2.660828 0.000000 18 O 3.896990 1.243324 0.000000 19 O 2.421585 1.243217 2.174716 0.000000 20 H 4.291071 2.664513 2.424585 3.900815 0.000000 21 H 4.945872 4.570424 4.757076 5.653970 2.456794 22 H 5.530889 6.184925 6.698556 7.029715 4.652449 23 H 6.243267 7.659537 8.414771 8.247441 6.665742 24 C 4.892143 6.628420 7.554756 6.929317 6.435127 25 C 5.271823 7.205317 8.202043 7.301955 7.402641 26 H 5.673723 7.392879 8.329491 7.470456 7.633910 27 H 5.028805 6.352411 7.148430 6.803882 5.857597 28 H 5.575092 7.820082 8.875874 7.961294 7.844286 29 H 6.173568 8.699839 9.866017 8.551107 9.259255 30 H 7.788779 10.166240 11.320349 9.769771 11.159937 31 H 7.781455 10.255345 11.417799 10.000716 10.952996 32 H 6.568354 9.109687 10.313880 8.693890 10.175351 33 O 5.828935 7.590996 8.475452 7.982760 7.088834 34 H 6.135180 7.605905 8.382032 8.120151 6.819951 21 22 23 24 25 21 H 0.000000 22 H 2.345279 0.000000 23 H 4.552492 2.312982 0.000000 24 C 5.138869 4.017415 3.129059 0.000000 25 C 6.382000 5.397059 4.357217 1.385240 0.000000 26 H 6.782185 6.046669 5.204050 2.151538 1.083586 27 H 4.515487 3.656782 3.269684 1.083600 2.136058 28 H 6.415779 4.676649 3.057299 3.366489 3.850754 29 H 8.181127 6.717287 5.072112 3.857935 3.397957 30 H 10.497621 9.443670 7.989681 5.628356 4.362097 31 H 9.961077 8.575018 6.841245 5.046439 4.028954 32 H 9.541792 8.471371 7.092786 5.028208 4.014894 33 O 5.381046 3.464846 2.340150 4.274648 5.249827 34 H 4.984052 3.050366 2.404333 4.806763 5.918036 26 27 28 29 30 26 H 0.000000 27 H 2.470192 0.000000 28 H 4.934325 4.263110 0.000000 29 H 4.290357 4.941530 2.466570 0.000000 30 H 4.431819 6.497832 5.973725 3.623914 0.000000 31 H 4.461968 6.035174 4.695860 2.343806 1.780246 32 H 4.450151 6.015928 4.675547 2.335476 1.780207 33 O 6.280657 4.789970 2.094200 4.558806 8.031509 34 H 6.902315 5.142409 3.045943 5.511029 8.944893 31 32 33 34 31 H 0.000000 32 H 1.785507 0.000000 33 O 6.772865 6.720949 0.000000 34 H 7.703937 7.654758 0.964746 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.139512 -2.533378 0.500790 2 8 0 4.236634 -2.194415 -0.550712 3 6 0 3.469087 -1.071878 -0.406282 4 6 0 3.511419 -0.218458 0.695151 5 6 0 2.681987 0.902714 0.737060 6 6 0 1.797393 1.194683 -0.297251 7 6 0 0.947513 2.417305 -0.314074 8 6 0 -0.403748 2.425077 -0.547391 9 6 0 -1.361868 1.383108 -0.317176 10 6 0 -2.680009 1.539851 -0.824016 11 6 0 -3.654764 0.589078 -0.635717 12 6 0 -3.354901 -0.569439 0.094228 13 6 0 -2.076718 -0.746510 0.641775 14 6 0 -1.105683 0.207415 0.441467 15 1 0 -0.134688 0.069425 0.895458 16 1 0 -1.869255 -1.627215 1.232508 17 7 0 -4.358494 -1.563718 0.294604 18 8 0 -5.492659 -1.379367 -0.180308 19 8 0 -4.072258 -2.588440 0.937723 20 1 0 -4.646225 0.722121 -1.043971 21 1 0 -2.918085 2.434143 -1.387983 22 1 0 -0.816608 3.360712 -0.913011 23 1 0 1.471432 3.327364 -0.575898 24 6 0 1.766788 0.322302 -1.396493 25 6 0 2.588351 -0.791469 -1.455129 26 1 0 2.559696 -1.457200 -2.309612 27 1 0 1.089269 0.525522 -2.217382 28 1 0 2.693397 1.555862 1.595659 29 1 0 4.176775 -0.413539 1.524836 30 1 0 5.630311 -3.451751 0.187207 31 1 0 5.889099 -1.751313 0.646354 32 1 0 4.606355 -2.707561 1.438939 33 8 0 1.383069 3.181393 1.758023 34 1 0 0.753555 3.903696 1.645208 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5007659 0.1675989 0.1386994 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1426.7359186961 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.47D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 8.98D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999946 -0.010141 0.001961 0.000566 Ang= -1.19 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= 20892963. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2471. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1889 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2471. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-14 for 2486 2457. Error on total polarization charges = 0.02548 SCF Done: E(RB3LYP) = -935.940722604 A.U. after 16 cycles NFock= 16 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 -0.000075302 0.000098119 -0.000026026 2 8 0.000409074 -0.000002094 0.000144204 3 6 -0.000355041 -0.000324560 -0.000179814 4 6 -0.000036833 -0.000331206 0.000024178 5 6 -0.003666268 -0.000182241 -0.001410178 6 6 0.000755458 0.002796804 -0.001105293 7 6 -0.002481613 -0.002875649 0.001733184 8 6 0.001583644 -0.001266543 0.000264404 9 6 0.000485563 0.000771394 0.000105423 10 6 -0.000043044 -0.000571618 0.000022354 11 6 -0.000009161 -0.000027499 0.000234628 12 6 0.000338212 -0.000433162 -0.000433325 13 6 -0.000386811 0.000729673 0.000426202 14 6 0.000494370 0.000093209 0.000302926 15 1 0.000266840 -0.000813507 0.000081920 16 1 -0.000116146 -0.000153552 0.000016571 17 7 -0.000274478 0.000594417 0.000737455 18 8 0.000589838 -0.000404343 0.000111598 19 8 -0.000336732 -0.000022070 -0.000660344 20 1 0.000050854 0.000030738 -0.000046755 21 1 0.000025779 0.000089246 0.000043568 22 1 0.001374701 0.000075576 -0.000943091 23 1 -0.000134526 0.000450721 -0.000417198 24 6 0.000299146 0.000091422 0.000000964 25 6 -0.000212922 -0.000309883 0.000163535 26 1 0.000025691 0.000003220 0.000025345 27 1 -0.000290695 -0.000111713 -0.000062092 28 1 0.000213700 0.000680263 0.000693228 29 1 0.000086497 0.000019119 -0.000014551 30 1 -0.000009113 0.000007140 0.000034390 31 1 0.000018557 -0.000012025 0.000008199 32 1 -0.000025751 -0.000043922 0.000007178 33 8 0.000974099 0.001598038 0.000452291 34 1 0.000462411 -0.000243514 -0.000335078 ------------------------------------------------------------------- Cartesian Forces: Max 0.003666268 RMS 0.000777618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004753857 RMS 0.000823649 Search for a saddle point. Step number 29 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 23 24 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 --- -0.01018 0.00061 0.00161 0.00380 0.00633 Eigenvalues --- 0.01092 0.01273 0.01379 0.01459 0.01563 Eigenvalues --- 0.01719 0.01745 0.01780 0.01835 0.01991 Eigenvalues --- 0.02018 0.02291 0.02330 0.02356 0.02435 Eigenvalues --- 0.02536 0.02598 0.02767 0.02814 0.02957 Eigenvalues --- 0.03089 0.03299 0.03888 0.06357 0.08520 Eigenvalues --- 0.08557 0.08990 0.09618 0.10860 0.10928 Eigenvalues --- 0.11014 0.11251 0.11311 0.11453 0.11787 Eigenvalues --- 0.12133 0.12479 0.12559 0.12760 0.14808 Eigenvalues --- 0.17178 0.17599 0.17672 0.18087 0.18272 Eigenvalues --- 0.18615 0.19109 0.19673 0.19971 0.21875 Eigenvalues --- 0.21983 0.23362 0.24760 0.26006 0.26792 Eigenvalues --- 0.27810 0.31570 0.32050 0.32206 0.32882 Eigenvalues --- 0.33085 0.33833 0.34166 0.34755 0.35206 Eigenvalues --- 0.35284 0.35448 0.35510 0.35590 0.35865 Eigenvalues --- 0.36173 0.36505 0.36851 0.37162 0.38468 Eigenvalues --- 0.39274 0.40262 0.40760 0.42716 0.43694 Eigenvalues --- 0.44128 0.44843 0.46095 0.46495 0.48497 Eigenvalues --- 0.48559 0.51858 0.51887 0.52128 0.64427 Eigenvalues --- 2.82306 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D36 D41 1 0.81178 0.27150 -0.17459 -0.16591 0.16210 D26 D35 D32 D40 D27 1 -0.14254 0.13850 -0.13707 0.12753 0.12308 RFO step: Lambda0=5.982575808D-05 Lambda=-5.74003008D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09396865 RMS(Int)= 0.00217570 Iteration 2 RMS(Cart)= 0.00375783 RMS(Int)= 0.00002520 Iteration 3 RMS(Cart)= 0.00000612 RMS(Int)= 0.00002508 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69625 0.00006 0.00000 0.00112 0.00112 2.69737 R2 2.05505 -0.00000 0.00000 -0.00015 -0.00015 2.05491 R3 2.06551 -0.00001 0.00000 -0.00022 -0.00022 2.06529 R4 2.06553 -0.00003 0.00000 -0.00034 -0.00034 2.06520 R5 2.58422 -0.00035 0.00000 -0.00330 -0.00330 2.58091 R6 2.63430 0.00011 0.00000 0.00179 0.00178 2.63609 R7 2.64184 -0.00032 0.00000 -0.00038 -0.00038 2.64145 R8 2.63665 0.00029 0.00000 -0.00218 -0.00218 2.63448 R9 2.04329 -0.00002 0.00000 -0.00017 -0.00017 2.04312 R10 2.63042 0.00246 0.00000 0.00847 0.00848 2.63890 R11 2.03874 0.00063 0.00000 0.00373 0.00373 2.04247 R12 2.81397 0.00271 0.00000 -0.00064 -0.00064 2.81333 R13 2.65257 0.00054 0.00000 0.00213 0.00214 2.65471 R14 2.59134 0.00409 0.00000 0.01757 0.01757 2.60891 R15 2.04514 -0.00018 0.00000 -0.00083 -0.00085 2.04429 R16 4.25383 0.00125 0.00000 -0.07314 -0.07318 4.18064 R17 2.71009 -0.00033 0.00000 -0.01189 -0.01189 2.69820 R18 2.05237 0.00019 0.00000 0.00014 0.00014 2.05251 R19 2.68511 0.00036 0.00000 0.00625 0.00625 2.69136 R20 2.68808 -0.00078 0.00000 0.00206 0.00206 2.69014 R21 2.59765 -0.00010 0.00000 -0.00316 -0.00316 2.59449 R22 2.04798 0.00005 0.00000 0.00031 0.00031 2.04828 R23 2.64892 -0.00000 0.00000 0.00434 0.00434 2.65326 R24 2.04175 0.00002 0.00000 0.00015 0.00015 2.04190 R25 2.64893 0.00035 0.00000 0.00438 0.00438 2.65331 R26 2.69638 -0.00025 0.00000 -0.01114 -0.01114 2.68524 R27 2.60001 -0.00043 0.00000 -0.00359 -0.00359 2.59642 R28 2.04199 0.00003 0.00000 0.00025 0.00025 2.04224 R29 2.04229 -0.00071 0.00000 -0.00160 -0.00160 2.04068 R30 2.34954 0.00073 0.00000 0.00584 0.00584 2.35539 R31 2.34934 0.00074 0.00000 0.00590 0.00590 2.35524 R32 4.42224 0.00018 0.00000 -0.06123 -0.06118 4.36106 R33 2.61772 0.00000 0.00000 -0.00077 -0.00077 2.61695 R34 2.04771 -0.00010 0.00000 -0.00095 -0.00095 2.04676 R35 2.04768 -0.00001 0.00000 -0.00016 -0.00016 2.04752 R36 1.82311 0.00023 0.00000 0.00039 0.00039 1.82350 A1 1.84804 -0.00002 0.00000 -0.00050 -0.00050 1.84755 A2 1.94135 -0.00002 0.00000 -0.00050 -0.00050 1.94085 A3 1.94092 0.00000 0.00000 -0.00047 -0.00047 1.94045 A4 1.91042 -0.00000 0.00000 0.00021 0.00021 1.91063 A5 1.91034 0.00001 0.00000 0.00033 0.00033 1.91067 A6 1.91159 0.00003 0.00000 0.00090 0.00090 1.91248 A7 2.06275 0.00011 0.00000 0.00148 0.00148 2.06424 A8 2.17601 0.00019 0.00000 -0.00012 -0.00011 2.17590 A9 2.02529 -0.00013 0.00000 0.00044 0.00044 2.02573 A10 2.08188 -0.00006 0.00000 -0.00032 -0.00033 2.08155 A11 2.09165 0.00031 0.00000 0.00084 0.00083 2.09249 A12 2.11124 -0.00008 0.00000 -0.00005 -0.00005 2.11118 A13 2.08029 -0.00023 0.00000 -0.00078 -0.00078 2.07951 A14 2.12235 0.00011 0.00000 0.00136 0.00137 2.12373 A15 2.09914 0.00032 0.00000 0.00105 0.00104 2.10018 A16 2.06133 -0.00042 0.00000 -0.00252 -0.00253 2.05880 A17 2.14518 0.00475 0.00000 0.00693 0.00686 2.15204 A18 2.05488 -0.00143 0.00000 -0.00539 -0.00541 2.04947 A19 2.08173 -0.00334 0.00000 -0.00247 -0.00253 2.07920 A20 2.17606 0.00184 0.00000 0.00023 0.00027 2.17634 A21 2.00079 -0.00082 0.00000 -0.00377 -0.00383 1.99695 A22 1.72932 0.00158 0.00000 0.02778 0.02783 1.75716 A23 2.01652 -0.00078 0.00000 -0.00029 -0.00030 2.01621 A24 1.92342 -0.00223 0.00000 -0.02226 -0.02229 1.90113 A25 2.24837 0.00272 0.00000 -0.00357 -0.00358 2.24479 A26 2.02278 -0.00008 0.00000 0.00572 0.00571 2.02849 A27 2.01085 -0.00265 0.00000 -0.00256 -0.00257 2.00828 A28 2.07415 -0.00073 0.00000 0.00201 0.00200 2.07615 A29 2.17220 0.00091 0.00000 0.00094 0.00093 2.17313 A30 2.03587 -0.00017 0.00000 -0.00332 -0.00334 2.03254 A31 2.13254 0.00018 0.00000 0.00139 0.00138 2.13392 A32 2.07196 -0.00015 0.00000 -0.00189 -0.00189 2.07007 A33 2.07860 -0.00003 0.00000 0.00049 0.00049 2.07909 A34 2.08436 -0.00013 0.00000 0.00177 0.00176 2.08612 A35 2.11038 0.00009 0.00000 -0.00030 -0.00029 2.11008 A36 2.08844 0.00004 0.00000 -0.00147 -0.00147 2.08698 A37 2.09772 -0.00024 0.00000 -0.00446 -0.00447 2.09325 A38 2.09276 0.00002 0.00000 0.00197 0.00197 2.09473 A39 2.09263 0.00022 0.00000 0.00244 0.00244 2.09508 A40 2.09335 0.00015 0.00000 0.00290 0.00290 2.09625 A41 2.08468 -0.00010 0.00000 -0.00231 -0.00231 2.08237 A42 2.10502 -0.00006 0.00000 -0.00060 -0.00060 2.10442 A43 2.12185 0.00022 0.00000 0.00139 0.00138 2.12323 A44 2.08447 0.00009 0.00000 0.00085 0.00085 2.08532 A45 2.07649 -0.00030 0.00000 -0.00235 -0.00235 2.07415 A46 2.07675 -0.00001 0.00000 0.00184 0.00184 2.07859 A47 2.07724 0.00004 0.00000 0.00205 0.00205 2.07929 A48 2.12920 -0.00003 0.00000 -0.00389 -0.00389 2.12530 A49 2.11755 0.00099 0.00000 0.00369 0.00371 2.12126 A50 2.08326 -0.00020 0.00000 0.00079 0.00078 2.08404 A51 2.08237 -0.00080 0.00000 -0.00450 -0.00451 2.07786 A52 2.09804 0.00009 0.00000 -0.00019 -0.00019 2.09785 A53 2.07722 -0.00001 0.00000 0.00049 0.00049 2.07770 A54 2.10793 -0.00008 0.00000 -0.00029 -0.00029 2.10763 A55 1.59104 -0.00007 0.00000 0.01270 0.01278 1.60381 A56 1.43166 0.00014 0.00000 -0.01030 -0.01040 1.42126 D1 3.12971 0.00006 0.00000 -0.00226 -0.00226 3.12745 D2 -1.07959 0.00004 0.00000 -0.00258 -0.00258 -1.08216 D3 1.05614 0.00006 0.00000 -0.00211 -0.00211 1.05403 D4 0.01133 0.00001 0.00000 0.00524 0.00523 0.01657 D5 -3.12786 -0.00012 0.00000 0.00236 0.00237 -3.12549 D6 3.14055 -0.00010 0.00000 -0.00543 -0.00543 3.13512 D7 -0.00577 0.00002 0.00000 -0.00588 -0.00587 -0.01164 D8 -0.00352 0.00003 0.00000 -0.00247 -0.00248 -0.00599 D9 3.13335 0.00016 0.00000 -0.00292 -0.00292 3.13043 D10 3.13790 0.00003 0.00000 0.00351 0.00350 3.14140 D11 -0.00330 0.00005 0.00000 0.00217 0.00218 -0.00112 D12 -0.00143 -0.00010 0.00000 0.00080 0.00080 -0.00063 D13 3.14056 -0.00008 0.00000 -0.00054 -0.00053 3.14004 D14 0.00613 0.00012 0.00000 0.00231 0.00231 0.00844 D15 3.11806 0.00039 0.00000 -0.00216 -0.00215 3.11591 D16 -3.13082 0.00000 0.00000 0.00275 0.00274 -3.12808 D17 -0.01889 0.00027 0.00000 -0.00173 -0.00172 -0.02061 D18 -3.08796 0.00020 0.00000 0.01862 0.01866 -3.06930 D19 -0.00360 -0.00021 0.00000 -0.00042 -0.00041 -0.00400 D20 0.08267 -0.00007 0.00000 0.02295 0.02297 0.10564 D21 -3.11615 -0.00048 0.00000 0.00390 0.00390 -3.11225 D22 -2.27069 -0.00051 0.00000 -0.13323 -0.13328 -2.40397 D23 1.33538 -0.00084 0.00000 -0.12373 -0.12381 1.21158 D24 -0.13430 -0.00095 0.00000 -0.13798 -0.13792 -0.27223 D25 0.92897 -0.00015 0.00000 -0.11382 -0.11382 0.81515 D26 -1.74814 -0.00048 0.00000 -0.10432 -0.10435 -1.85249 D27 3.06536 -0.00059 0.00000 -0.11857 -0.11847 2.94690 D28 -0.00147 0.00015 0.00000 -0.00129 -0.00132 -0.00279 D29 -3.13963 0.00013 0.00000 0.00419 0.00417 -3.13545 D30 3.08504 0.00002 0.00000 -0.01930 -0.01923 3.06581 D31 -0.05311 0.00000 0.00000 -0.01381 -0.01374 -0.06685 D32 0.46119 0.00004 0.00000 0.02867 0.02868 0.48987 D33 -2.73544 -0.00029 0.00000 0.01908 0.01907 -2.71637 D34 3.13459 0.00036 0.00000 0.01828 0.01829 -3.13031 D35 -0.06204 0.00004 0.00000 0.00869 0.00868 -0.05336 D36 -1.58668 -0.00150 0.00000 0.01007 0.01008 -1.57660 D37 1.49988 -0.00182 0.00000 0.00047 0.00047 1.50035 D38 -3.07801 -0.00067 0.00000 -0.05149 -0.05135 -3.12936 D39 -0.76920 0.00133 0.00000 -0.04562 -0.04569 -0.81489 D40 -2.97539 -0.00025 0.00000 0.01898 0.01899 -2.95640 D41 0.21501 -0.00044 0.00000 0.02840 0.02842 0.24344 D42 0.22093 0.00001 0.00000 0.02830 0.02828 0.24921 D43 -2.87186 -0.00019 0.00000 0.03772 0.03772 -2.83414 D44 -3.13375 -0.00005 0.00000 0.00031 0.00031 -3.13344 D45 0.02151 -0.00016 0.00000 0.00144 0.00144 0.02295 D46 -0.03718 0.00016 0.00000 -0.00827 -0.00827 -0.04545 D47 3.11807 0.00005 0.00000 -0.00714 -0.00714 3.11093 D48 3.12423 0.00007 0.00000 0.00128 0.00128 3.12551 D49 0.01226 -0.00016 0.00000 0.00563 0.00564 0.01789 D50 0.03047 -0.00011 0.00000 0.01038 0.01037 0.04085 D51 -3.08150 -0.00033 0.00000 0.01473 0.01473 -3.06677 D52 0.01525 -0.00010 0.00000 0.00061 0.00061 0.01586 D53 -3.12413 -0.00011 0.00000 0.00089 0.00089 -3.12324 D54 -3.14006 0.00001 0.00000 -0.00054 -0.00054 -3.14060 D55 0.00375 0.00000 0.00000 -0.00027 -0.00027 0.00348 D56 0.01486 -0.00003 0.00000 0.00540 0.00540 0.02025 D57 -3.14034 0.00002 0.00000 0.00154 0.00154 -3.13880 D58 -3.12893 -0.00002 0.00000 0.00513 0.00513 -3.12380 D59 -0.00093 0.00003 0.00000 0.00127 0.00127 0.00034 D60 -0.02126 0.00008 0.00000 -0.00333 -0.00333 -0.02459 D61 3.10310 0.00019 0.00000 -0.00398 -0.00398 3.09912 D62 3.13393 0.00004 0.00000 0.00054 0.00053 3.13446 D63 -0.02489 0.00014 0.00000 -0.00011 -0.00012 -0.02501 D64 -0.00648 -0.00002 0.00000 -0.01130 -0.01129 -0.01777 D65 3.13413 -0.00003 0.00000 -0.01128 -0.01128 3.12286 D66 3.12155 0.00002 0.00000 -0.01521 -0.01521 3.10634 D67 -0.02102 0.00001 0.00000 -0.01519 -0.01520 -0.03622 D68 -0.00228 -0.00002 0.00000 -0.00485 -0.00485 -0.00713 D69 3.10983 0.00021 0.00000 -0.00913 -0.00913 3.10070 D70 -3.12643 -0.00012 0.00000 -0.00417 -0.00418 -3.13061 D71 -0.01433 0.00011 0.00000 -0.00845 -0.00845 -0.02278 D72 1.89386 -0.00036 0.00000 0.04559 0.04562 1.93948 D73 0.00398 0.00001 0.00000 0.00111 0.00113 0.00511 D74 -3.13802 -0.00001 0.00000 0.00247 0.00248 -3.13555 D75 -3.14105 0.00003 0.00000 -0.00436 -0.00433 3.13780 D76 0.00014 0.00001 0.00000 -0.00300 -0.00298 -0.00285 Item Value Threshold Converged? Maximum Force 0.004754 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.387532 0.001800 NO RMS Displacement 0.093852 0.001200 NO Predicted change in Energy=-2.887617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975465 0.131312 0.807460 2 8 0 -0.136096 -0.810525 1.475173 3 6 0 1.050918 -0.370011 1.987271 4 6 0 1.502257 0.948361 1.923308 5 6 0 2.730289 1.290433 2.487623 6 6 0 3.539085 0.340608 3.115115 7 6 0 4.812812 0.680425 3.806867 8 6 0 5.977476 -0.055165 3.714945 9 6 0 6.428153 -0.879762 2.639947 10 6 0 7.552942 -1.728544 2.846789 11 6 0 8.049043 -2.541846 1.858154 12 6 0 7.448626 -2.533394 0.588992 13 6 0 6.364472 -1.678863 0.332471 14 6 0 5.871829 -0.872151 1.329616 15 1 0 5.062487 -0.195171 1.099810 16 1 0 5.935325 -1.651661 -0.659003 17 7 0 7.951412 -3.373429 -0.440907 18 8 0 8.938362 -4.097181 -0.204966 19 8 0 7.393324 -3.367627 -1.555299 20 1 0 8.893526 -3.189715 2.044316 21 1 0 8.022034 -1.739598 3.823865 22 1 0 6.673994 0.043447 4.542500 23 1 0 4.688198 1.243488 4.722130 24 6 0 3.066578 -0.981493 3.162891 25 6 0 1.845305 -1.334560 2.613715 26 1 0 1.490606 -2.357189 2.662648 27 1 0 3.665452 -1.743107 3.647038 28 1 0 3.097805 2.304701 2.421443 29 1 0 0.914859 1.714368 1.436345 30 1 0 -1.844874 -0.429986 0.473493 31 1 0 -1.294024 0.927109 1.485449 32 1 0 -0.469362 0.567710 -0.057264 33 8 0 5.182152 2.711406 3.011267 34 1 0 6.002828 2.793099 3.512217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427389 0.000000 3 C 2.397813 1.365760 0.000000 4 C 2.837569 2.445140 1.394956 0.000000 5 C 4.230736 3.695300 2.414066 1.394105 0.000000 6 C 5.074470 4.185866 2.822762 2.436891 1.396447 7 C 6.542334 5.670223 4.308851 3.818293 2.539570 8 C 7.538676 6.554610 5.230197 4.923882 3.723060 9 C 7.693753 6.667148 5.440633 5.302834 4.290355 10 C 8.963908 7.864184 6.697813 6.680526 5.700982 11 C 9.470559 8.375001 7.328526 7.419312 6.585722 12 C 8.838195 7.828257 6.896816 7.018712 6.363109 13 C 7.574762 6.657114 5.717107 5.751017 5.164173 14 C 6.940103 6.010004 4.891405 4.770733 3.985853 15 H 6.053836 5.248317 4.112279 3.828975 3.093895 16 H 7.286187 6.490329 5.701125 5.751568 5.369304 17 N 9.671130 8.697565 7.907806 8.115355 7.588677 18 O 10.825393 9.796467 8.994970 9.234864 8.649658 19 O 9.373464 8.509682 7.858856 8.089074 7.732181 20 H 10.485991 9.355134 8.334295 8.471669 7.632413 21 H 9.672331 8.540176 7.337936 7.303747 6.242531 22 H 8.513076 7.517651 6.190244 5.867358 4.618474 23 H 6.974142 6.167294 4.828316 4.250968 2.971302 24 C 4.808795 3.624189 2.412235 2.776329 2.393893 25 C 3.656239 2.344534 1.397797 2.409579 2.773028 26 H 3.964324 2.539375 2.144373 3.387244 3.856500 27 H 5.754543 4.476435 3.387626 3.859360 3.379517 28 H 4.890817 4.588919 3.395929 2.152572 1.080827 29 H 2.544580 2.735160 2.160247 1.081174 2.140256 30 H 1.087409 2.016952 3.268139 3.899370 5.286651 31 H 1.092905 2.088127 2.726371 2.830435 4.163106 32 H 1.092854 2.087813 2.714902 2.820433 4.151692 33 O 7.030640 6.561047 5.254597 4.222985 2.881839 34 H 7.943387 7.404191 6.070596 5.116916 3.743969 6 7 8 9 10 6 C 0.000000 7 C 1.488750 0.000000 8 C 2.542082 1.380574 0.000000 9 C 3.172034 2.530852 1.427828 0.000000 10 C 4.523764 3.772690 2.456824 1.424207 0.000000 11 C 5.498019 4.965249 3.731306 2.449695 1.372944 12 C 5.470439 5.256507 4.251763 2.825293 2.399232 13 C 4.450189 4.477200 3.771908 2.442757 2.781496 14 C 3.178127 3.109467 2.523574 1.423559 2.421025 15 H 2.582493 2.856075 2.774120 2.169269 3.406690 16 H 4.894392 5.161653 4.656394 3.423708 3.861758 17 N 6.775544 6.657937 5.672602 4.246216 3.697752 18 O 7.737513 7.479337 6.361639 4.974582 4.104027 19 O 7.100629 7.197124 6.383769 4.972033 4.700048 20 H 6.502294 5.893793 4.595623 3.430557 2.139193 21 H 4.992636 4.019440 2.651300 2.163663 1.083904 22 H 3.457367 2.100212 1.086143 2.128957 2.605367 23 H 2.172130 1.081792 2.088817 3.445449 4.533943 24 C 1.404812 2.495197 3.104219 3.403528 4.559108 25 C 2.434436 3.780195 4.463675 4.605434 5.725964 26 H 3.417470 4.644716 5.151567 5.153899 6.097624 27 H 2.154247 2.686166 2.863427 3.064656 3.969029 28 H 2.129218 2.738417 3.941399 4.613000 6.024635 29 H 3.404710 4.677869 5.826951 6.210844 7.609674 30 H 6.046403 7.527893 8.475651 8.563807 9.779454 31 H 5.134076 6.537835 7.668782 8.014341 9.336731 32 H 5.116953 6.545654 7.495282 7.546246 8.835364 33 O 2.886370 2.212301 2.963380 3.819278 5.035956 34 H 3.498918 2.442611 2.855582 3.798903 4.826065 11 12 13 14 15 11 C 0.000000 12 C 1.404046 0.000000 13 C 2.431096 1.404071 0.000000 14 C 2.794189 2.407185 1.373965 0.000000 15 H 3.873176 3.379627 2.117857 1.079884 0.000000 16 H 3.405337 2.150587 1.080708 2.136884 2.444716 17 N 2.446783 1.420966 2.447049 3.703486 4.563006 18 O 2.732475 2.301111 3.572396 4.707375 5.652480 19 O 3.572611 2.301518 2.733886 4.106711 4.748356 20 H 1.080528 2.153245 3.407228 3.874603 4.953408 21 H 2.123288 3.379839 3.865363 3.405454 4.308671 22 H 3.972431 4.782299 4.559221 3.435754 3.808675 23 H 5.816046 6.242406 5.533456 4.169660 3.915486 24 C 5.381635 5.313727 4.401557 3.352952 2.976283 25 C 6.365122 6.077327 5.074001 4.251544 3.733681 26 H 6.610174 6.311030 5.444669 4.814294 4.458152 27 H 4.801454 4.928347 4.274949 3.316189 3.291836 28 H 6.951336 6.759784 5.559110 4.356569 3.443261 29 H 8.318045 7.839107 6.513896 5.592229 4.578473 30 H 10.211113 9.529260 8.304995 7.776629 6.939672 31 H 9.973237 9.445244 8.171475 7.389930 6.466332 32 H 9.268300 8.528131 7.204184 6.648860 5.702820 33 O 6.094702 6.205824 5.277148 4.018145 3.480830 34 H 5.948492 6.245567 5.499093 4.267900 3.953948 16 17 18 19 20 16 H 0.000000 17 N 2.660199 0.000000 18 O 3.899353 1.246417 0.000000 19 O 2.423560 1.246341 2.177795 0.000000 20 H 4.292377 2.664144 2.425856 3.903779 0.000000 21 H 4.945523 4.567567 4.757030 5.655189 2.455429 22 H 5.520385 6.175855 6.694072 7.023960 4.649793 23 H 6.236490 7.656464 8.418012 8.245375 6.671488 24 C 4.825527 6.524594 7.451700 6.831961 6.330938 25 C 5.247809 7.125464 8.117173 7.231497 7.310487 26 H 5.593448 7.239255 8.168222 7.324899 7.475202 27 H 4.868540 6.143183 6.941411 6.603061 5.656337 28 H 5.761378 7.999482 9.055067 8.151151 7.995075 29 H 6.397321 8.883853 10.042142 8.760543 9.385030 30 H 7.956540 10.269723 11.409944 9.904041 11.198072 31 H 7.969455 10.377069 11.524006 10.156816 11.002124 32 H 6.804977 9.305332 10.501824 8.919238 10.305268 33 O 5.751044 7.524064 8.414876 7.918172 7.037935 34 H 6.095862 7.579594 8.361266 8.097391 6.804773 21 22 23 24 25 21 H 0.000000 22 H 2.347956 0.000000 23 H 4.562909 2.327176 0.000000 24 C 5.056496 3.995906 3.164082 0.000000 25 C 6.307178 5.379158 4.378788 1.384832 0.000000 26 H 6.662536 6.013684 5.237454 2.150923 1.083502 27 H 4.360170 3.611779 3.334903 1.083099 2.132511 28 H 6.524659 4.732999 2.991436 3.368945 3.853562 29 H 8.254821 6.753356 5.025555 3.857269 3.398219 30 H 10.502187 9.452622 7.970725 5.626667 4.360760 31 H 9.968372 8.579960 6.809051 5.046922 4.030324 32 H 9.617205 8.512356 7.063973 5.027156 4.013781 33 O 5.341973 3.418812 2.307775 4.258655 5.259509 34 H 4.971887 3.012065 2.365045 4.794907 5.927045 26 27 28 29 30 26 H 0.000000 27 H 2.464969 0.000000 28 H 4.937052 4.267207 0.000000 29 H 4.291023 4.940350 2.466610 0.000000 30 H 4.430795 6.493024 5.975206 3.625115 0.000000 31 H 4.463919 6.033152 4.697021 2.345496 1.780223 32 H 4.449093 6.013187 4.678227 2.337041 1.780205 33 O 6.280103 4.748396 2.204043 4.656636 8.104796 34 H 6.899810 5.104769 3.141255 5.600030 9.011578 31 32 33 34 31 H 0.000000 32 H 1.785832 0.000000 33 O 6.888591 6.778711 0.000000 34 H 7.799600 7.718989 0.964953 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.253859 -2.466265 0.454524 2 8 0 4.259208 -2.199490 -0.533878 3 6 0 3.489065 -1.080653 -0.391106 4 6 0 3.614002 -0.158636 0.648210 5 6 0 2.777827 0.955989 0.692382 6 6 0 1.798841 1.177324 -0.278525 7 6 0 0.947256 2.397846 -0.317307 8 6 0 -0.408073 2.402387 -0.580075 9 6 0 -1.366650 1.372801 -0.335586 10 6 0 -2.671547 1.499402 -0.891987 11 6 0 -3.648175 0.555291 -0.692419 12 6 0 -3.371215 -0.569829 0.100515 13 6 0 -2.110287 -0.709821 0.702078 14 6 0 -1.137685 0.237761 0.492531 15 1 0 -0.188257 0.129798 0.995601 16 1 0 -1.920975 -1.559605 1.342357 17 7 0 -4.373189 -1.555124 0.311198 18 8 0 -5.498409 -1.394275 -0.200233 19 8 0 -4.103201 -2.557220 1.001326 20 1 0 -4.625890 0.665352 -1.139075 21 1 0 -2.892722 2.365857 -1.504509 22 1 0 -0.817266 3.327697 -0.975132 23 1 0 1.476158 3.303958 -0.580933 24 6 0 1.687878 0.232921 -1.312589 25 6 0 2.516651 -0.874841 -1.373903 26 1 0 2.423696 -1.592468 -2.180343 27 1 0 0.943134 0.376055 -2.085875 28 1 0 2.852429 1.662345 1.507050 29 1 0 4.349763 -0.296217 1.428379 30 1 0 5.728736 -3.397333 0.154418 31 1 0 6.001744 -1.670015 0.487640 32 1 0 4.805019 -2.588438 1.443436 33 8 0 1.286554 3.199194 1.716653 34 1 0 0.693049 3.943144 1.557201 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5076596 0.1657935 0.1376202 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1425.7511271025 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.46D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.17D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999956 0.009096 -0.000986 -0.001966 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= 20892963. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1200. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1797 756. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1200. Iteration 1 A^-1*A deviation from orthogonality is 4.28D-13 for 1305 1270. Error on total polarization charges = 0.02530 SCF Done: E(RB3LYP) = -935.940955390 A.U. after 16 cycles NFock= 16 Conv=0.11D-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 -0.000001835 -0.000016660 0.000113848 2 8 -0.000079481 -0.000075981 -0.000338835 3 6 0.000142005 0.000156183 0.000185444 4 6 -0.000029565 0.000036742 -0.000099698 5 6 0.001025973 -0.000643714 0.000625079 6 6 -0.000557800 0.001926753 -0.001639250 7 6 0.001542124 -0.000841158 -0.000110289 8 6 -0.002044733 0.000101914 0.000949052 9 6 0.002122550 0.000142323 -0.000450814 10 6 -0.000496248 0.000084645 0.000181543 11 6 0.000033912 -0.000102359 -0.000248419 12 6 -0.000097286 0.000303233 0.000337992 13 6 0.000089866 -0.000186949 -0.000260931 14 6 0.000308051 -0.000314610 0.000263093 15 1 -0.000601788 -0.000443988 0.000296809 16 1 0.000002135 0.000004474 -0.000009699 17 7 0.000204954 -0.000296693 -0.000414658 18 8 -0.000294577 0.000141194 -0.000019199 19 8 0.000156044 0.000088510 0.000315479 20 1 -0.000004162 0.000002262 -0.000010444 21 1 -0.000026492 0.000009048 0.000014991 22 1 0.000294016 0.000136118 -0.000240776 23 1 -0.000196088 -0.000464470 0.000207939 24 6 0.000133399 0.000216333 0.000144359 25 6 -0.000142077 0.000130225 -0.000033094 26 1 -0.000013403 0.000000966 0.000028653 27 1 -0.000012971 0.000058906 0.000083756 28 1 -0.000366983 0.000053210 0.000644851 29 1 -0.000008759 0.000024262 0.000025819 30 1 -0.000019776 0.000010108 0.000026340 31 1 0.000025624 0.000028063 -0.000003629 32 1 -0.000012081 -0.000008385 -0.000023397 33 8 -0.001422677 0.000238751 -0.000010834 34 1 0.000348129 -0.000499255 -0.000531081 ------------------------------------------------------------------- Cartesian Forces: Max 0.002122550 RMS 0.000521542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003258628 RMS 0.000538500 Search for a saddle point. Step number 30 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 27 28 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 --- -0.01076 -0.00073 0.00180 0.00395 0.00639 Eigenvalues --- 0.01185 0.01274 0.01421 0.01487 0.01575 Eigenvalues --- 0.01724 0.01750 0.01783 0.01836 0.01995 Eigenvalues --- 0.02018 0.02291 0.02330 0.02360 0.02442 Eigenvalues --- 0.02537 0.02598 0.02766 0.02813 0.02962 Eigenvalues --- 0.03092 0.03296 0.03888 0.06384 0.08520 Eigenvalues --- 0.08557 0.08933 0.09664 0.10864 0.10927 Eigenvalues --- 0.11023 0.11251 0.11323 0.11460 0.11785 Eigenvalues --- 0.12160 0.12476 0.12562 0.12761 0.14786 Eigenvalues --- 0.17197 0.17596 0.17671 0.18131 0.18272 Eigenvalues --- 0.18625 0.19109 0.19673 0.19969 0.21875 Eigenvalues --- 0.21983 0.23375 0.24764 0.26005 0.26843 Eigenvalues --- 0.27811 0.31575 0.32060 0.32208 0.32882 Eigenvalues --- 0.33085 0.33831 0.34166 0.34755 0.35205 Eigenvalues --- 0.35273 0.35449 0.35507 0.35589 0.35865 Eigenvalues --- 0.36173 0.36507 0.36844 0.37162 0.38477 Eigenvalues --- 0.39296 0.40264 0.40759 0.42722 0.43691 Eigenvalues --- 0.44127 0.44839 0.46095 0.46511 0.48497 Eigenvalues --- 0.48565 0.51858 0.51887 0.52128 0.64428 Eigenvalues --- 2.81528 Eigenvectors required to have negative eigenvalues: R16 R32 D36 D27 D41 1 0.80148 0.24960 -0.19638 0.16984 0.16546 D32 D24 D40 D35 D25 1 -0.14979 0.14601 0.13221 0.13209 0.12420 RFO step: Lambda0=1.457473952D-05 Lambda=-8.79696998D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15530308 RMS(Int)= 0.01414506 Iteration 2 RMS(Cart)= 0.05390739 RMS(Int)= 0.00087642 Iteration 3 RMS(Cart)= 0.00162843 RMS(Int)= 0.00028337 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00028337 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69737 -0.00004 0.00000 -0.00001 -0.00001 2.69736 R2 2.05491 0.00000 0.00000 0.00001 0.00001 2.05491 R3 2.06529 0.00001 0.00000 -0.00004 -0.00004 2.06526 R4 2.06520 0.00001 0.00000 -0.00004 -0.00004 2.06516 R5 2.58091 0.00018 0.00000 0.00016 0.00016 2.58107 R6 2.63609 -0.00015 0.00000 0.00130 0.00129 2.63737 R7 2.64145 0.00003 0.00000 0.00079 0.00077 2.64223 R8 2.63448 -0.00007 0.00000 -0.00345 -0.00345 2.63103 R9 2.04312 0.00001 0.00000 0.00002 0.00002 2.04314 R10 2.63890 -0.00123 0.00000 -0.00413 -0.00411 2.63479 R11 2.04247 -0.00011 0.00000 -0.00038 -0.00038 2.04209 R12 2.81333 -0.00038 0.00000 -0.01009 -0.01009 2.80324 R13 2.65471 -0.00033 0.00000 -0.00191 -0.00190 2.65281 R14 2.60891 -0.00016 0.00000 -0.00998 -0.00998 2.59892 R15 2.04429 -0.00023 0.00000 0.00036 0.00065 2.04494 R16 4.18064 -0.00070 0.00000 0.11612 0.11606 4.29671 R17 2.69820 0.00076 0.00000 0.00723 0.00723 2.70543 R18 2.05251 0.00002 0.00000 -0.00004 -0.00004 2.05248 R19 2.69136 -0.00035 0.00000 -0.00879 -0.00879 2.68257 R20 2.69014 -0.00024 0.00000 -0.00086 -0.00085 2.68928 R21 2.59449 0.00013 0.00000 0.00411 0.00411 2.59860 R22 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R23 2.65326 -0.00017 0.00000 -0.00371 -0.00371 2.64955 R24 2.04190 -0.00001 0.00000 -0.00008 -0.00008 2.04182 R25 2.65331 -0.00016 0.00000 0.00017 0.00017 2.65348 R26 2.68524 0.00015 0.00000 0.00687 0.00687 2.69211 R27 2.59642 0.00015 0.00000 -0.00063 -0.00062 2.59579 R28 2.04224 0.00001 0.00000 -0.00022 -0.00022 2.04202 R29 2.04068 0.00011 0.00000 0.00454 0.00454 2.04522 R30 2.35539 -0.00032 0.00000 -0.00353 -0.00353 2.35185 R31 2.35524 -0.00036 0.00000 -0.00373 -0.00373 2.35151 R32 4.36106 0.00055 0.00000 0.10716 0.10708 4.46815 R33 2.61695 0.00017 0.00000 0.00075 0.00075 2.61771 R34 2.04676 -0.00001 0.00000 -0.00113 -0.00113 2.04563 R35 2.04752 0.00000 0.00000 0.00004 0.00004 2.04756 R36 1.82350 -0.00002 0.00000 0.00092 0.00092 1.82442 A1 1.84755 0.00001 0.00000 0.00003 0.00003 1.84758 A2 1.94085 -0.00000 0.00000 -0.00027 -0.00027 1.94058 A3 1.94045 0.00001 0.00000 0.00029 0.00029 1.94075 A4 1.91063 -0.00000 0.00000 0.00012 0.00012 1.91075 A5 1.91067 -0.00000 0.00000 -0.00021 -0.00021 1.91047 A6 1.91248 -0.00001 0.00000 0.00003 0.00003 1.91252 A7 2.06424 -0.00007 0.00000 -0.00012 -0.00012 2.06412 A8 2.17590 -0.00003 0.00000 -0.00066 -0.00065 2.17525 A9 2.02573 0.00012 0.00000 0.00040 0.00041 2.02614 A10 2.08155 -0.00009 0.00000 0.00026 0.00024 2.08179 A11 2.09249 -0.00013 0.00000 -0.00447 -0.00448 2.08801 A12 2.11118 0.00008 0.00000 0.00208 0.00208 2.11326 A13 2.07951 0.00005 0.00000 0.00241 0.00241 2.08191 A14 2.12373 0.00020 0.00000 0.00528 0.00530 2.12902 A15 2.10018 -0.00010 0.00000 0.00093 0.00091 2.10109 A16 2.05880 -0.00009 0.00000 -0.00603 -0.00604 2.05275 A17 2.15204 -0.00125 0.00000 -0.03577 -0.03583 2.11621 A18 2.04947 0.00031 0.00000 0.00042 0.00036 2.04983 A19 2.07920 0.00093 0.00000 0.03364 0.03347 2.11267 A20 2.17634 0.00262 0.00000 0.01726 0.01748 2.19382 A21 1.99695 -0.00083 0.00000 -0.00671 -0.00713 1.98982 A22 1.75716 -0.00326 0.00000 -0.06492 -0.06489 1.69226 A23 2.01621 -0.00142 0.00000 -0.00341 -0.00337 2.01285 A24 1.90113 0.00129 0.00000 0.04430 0.04447 1.94560 A25 2.24479 0.00253 0.00000 -0.00706 -0.00707 2.23772 A26 2.02849 -0.00109 0.00000 0.00781 0.00779 2.03628 A27 2.00828 -0.00145 0.00000 -0.00128 -0.00129 2.00699 A28 2.07615 -0.00034 0.00000 0.01604 0.01601 2.09216 A29 2.17313 0.00035 0.00000 -0.02308 -0.02309 2.15004 A30 2.03254 0.00000 0.00000 0.00639 0.00636 2.03889 A31 2.13392 0.00002 0.00000 -0.00531 -0.00533 2.12860 A32 2.07007 -0.00004 0.00000 0.00342 0.00342 2.07350 A33 2.07909 0.00002 0.00000 0.00193 0.00193 2.08103 A34 2.08612 -0.00003 0.00000 0.00029 0.00028 2.08640 A35 2.11008 0.00002 0.00000 0.00026 0.00027 2.11035 A36 2.08698 0.00001 0.00000 -0.00055 -0.00054 2.08643 A37 2.09325 0.00007 0.00000 0.00485 0.00484 2.09809 A38 2.09473 -0.00001 0.00000 -0.00226 -0.00225 2.09248 A39 2.09508 -0.00006 0.00000 -0.00257 -0.00256 2.09252 A40 2.09625 -0.00015 0.00000 -0.00598 -0.00599 2.09026 A41 2.08237 0.00008 0.00000 0.00161 0.00162 2.08399 A42 2.10442 0.00008 0.00000 0.00434 0.00435 2.10877 A43 2.12323 0.00011 0.00000 0.00037 0.00036 2.12359 A44 2.08532 -0.00017 0.00000 -0.01189 -0.01189 2.07344 A45 2.07415 0.00007 0.00000 0.01152 0.01152 2.08567 A46 2.07859 0.00001 0.00000 -0.00034 -0.00034 2.07825 A47 2.07929 -0.00007 0.00000 -0.00234 -0.00234 2.07695 A48 2.12530 0.00007 0.00000 0.00268 0.00268 2.12799 A49 2.12126 -0.00025 0.00000 -0.00316 -0.00316 2.11810 A50 2.08404 0.00007 0.00000 0.00240 0.00237 2.08641 A51 2.07786 0.00018 0.00000 0.00065 0.00061 2.07846 A52 2.09785 -0.00003 0.00000 0.00169 0.00168 2.09953 A53 2.07770 0.00002 0.00000 -0.00105 -0.00106 2.07665 A54 2.10763 0.00001 0.00000 -0.00065 -0.00066 2.10697 A55 1.60381 -0.00020 0.00000 0.00476 0.00237 1.60618 A56 1.42126 -0.00007 0.00000 -0.06386 -0.06183 1.35943 D1 3.12745 0.00007 0.00000 0.01584 0.01584 -3.13990 D2 -1.08216 0.00007 0.00000 0.01585 0.01585 -1.06631 D3 1.05403 0.00006 0.00000 0.01591 0.01591 1.06994 D4 0.01657 -0.00003 0.00000 -0.02389 -0.02389 -0.00732 D5 -3.12549 -0.00011 0.00000 -0.02675 -0.02675 3.13094 D6 3.13512 0.00002 0.00000 0.00540 0.00544 3.14056 D7 -0.01164 0.00009 0.00000 0.00837 0.00832 -0.00332 D8 -0.00599 0.00010 0.00000 0.00834 0.00839 0.00239 D9 3.13043 0.00017 0.00000 0.01131 0.01126 -3.14149 D10 3.14140 -0.00001 0.00000 -0.00476 -0.00471 3.13669 D11 -0.00112 -0.00003 0.00000 -0.01252 -0.01256 -0.01368 D12 -0.00063 -0.00009 0.00000 -0.00745 -0.00741 -0.00804 D13 3.14004 -0.00011 0.00000 -0.01521 -0.01526 3.12478 D14 0.00844 0.00004 0.00000 0.00087 0.00077 0.00921 D15 3.11591 0.00032 0.00000 0.00720 0.00702 3.12293 D16 -3.12808 -0.00003 0.00000 -0.00204 -0.00205 -3.13013 D17 -0.02061 0.00025 0.00000 0.00428 0.00420 -0.01641 D18 -3.06930 -0.00001 0.00000 0.01408 0.01358 -3.05572 D19 -0.00400 -0.00019 0.00000 -0.01064 -0.01060 -0.01461 D20 0.10564 -0.00028 0.00000 0.00777 0.00737 0.11301 D21 -3.11225 -0.00046 0.00000 -0.01694 -0.01681 -3.12906 D22 -2.40397 -0.00044 0.00000 -0.27279 -0.27273 -2.67670 D23 1.21158 -0.00084 0.00000 -0.28811 -0.28808 0.92350 D24 -0.27223 0.00001 0.00000 -0.26096 -0.26106 -0.53328 D25 0.81515 -0.00023 0.00000 -0.24624 -0.24617 0.56898 D26 -1.85249 -0.00062 0.00000 -0.26156 -0.26152 -2.11401 D27 2.94690 0.00022 0.00000 -0.23440 -0.23450 2.71239 D28 -0.00279 0.00021 0.00000 0.01152 0.01155 0.00877 D29 -3.13545 0.00018 0.00000 0.02526 0.02539 -3.11006 D30 3.06581 -0.00006 0.00000 -0.01521 -0.01571 3.05010 D31 -0.06685 -0.00009 0.00000 -0.00147 -0.00187 -0.06873 D32 0.48987 -0.00095 0.00000 0.05319 0.05329 0.54316 D33 -2.71637 -0.00118 0.00000 0.04269 0.04277 -2.67359 D34 -3.13031 -0.00040 0.00000 0.06795 0.06801 -3.06229 D35 -0.05336 -0.00063 0.00000 0.05745 0.05749 0.00413 D36 -1.57660 0.00048 0.00000 0.09018 0.09004 -1.48656 D37 1.50035 0.00025 0.00000 0.07968 0.07952 1.57987 D38 -3.12936 -0.00028 0.00000 -0.16904 -0.16839 2.98543 D39 -0.81489 0.00152 0.00000 -0.16449 -0.16472 -0.97961 D40 -2.95640 -0.00055 0.00000 0.05844 0.05848 -2.89792 D41 0.24344 -0.00089 0.00000 0.07185 0.07184 0.31528 D42 0.24921 -0.00033 0.00000 0.06855 0.06857 0.31778 D43 -2.83414 -0.00067 0.00000 0.08197 0.08193 -2.75221 D44 -3.13344 -0.00006 0.00000 0.02570 0.02584 -3.10760 D45 0.02295 -0.00015 0.00000 0.02307 0.02319 0.04614 D46 -0.04545 0.00026 0.00000 0.01234 0.01231 -0.03315 D47 3.11093 0.00017 0.00000 0.00970 0.00966 3.12059 D48 3.12551 0.00006 0.00000 -0.02584 -0.02573 3.09978 D49 0.01789 -0.00022 0.00000 -0.02593 -0.02584 -0.00795 D50 0.04085 -0.00026 0.00000 -0.01306 -0.01308 0.02776 D51 -3.06677 -0.00054 0.00000 -0.01314 -0.01319 -3.07997 D52 0.01586 -0.00010 0.00000 -0.00276 -0.00272 0.01314 D53 -3.12324 -0.00009 0.00000 -0.00180 -0.00179 -3.12504 D54 -3.14060 -0.00001 0.00000 -0.00010 -0.00005 -3.14065 D55 0.00348 0.00000 0.00000 0.00085 0.00088 0.00436 D56 0.02025 -0.00008 0.00000 -0.00665 -0.00666 0.01360 D57 -3.13880 0.00000 0.00000 -0.00462 -0.00464 3.13975 D58 -3.12380 -0.00009 0.00000 -0.00759 -0.00757 -3.13136 D59 0.00034 -0.00000 0.00000 -0.00556 -0.00555 -0.00521 D60 -0.02459 0.00009 0.00000 0.00583 0.00581 -0.01878 D61 3.09912 0.00018 0.00000 0.00427 0.00426 3.10338 D62 3.13446 0.00000 0.00000 0.00380 0.00379 3.13825 D63 -0.02501 0.00009 0.00000 0.00224 0.00224 -0.02277 D64 -0.01777 0.00003 0.00000 -0.00744 -0.00743 -0.02520 D65 3.12286 0.00001 0.00000 -0.00716 -0.00715 3.11570 D66 3.10634 0.00012 0.00000 -0.00534 -0.00534 3.10100 D67 -0.03622 0.00010 0.00000 -0.00506 -0.00507 -0.04128 D68 -0.00713 0.00009 0.00000 0.00450 0.00450 -0.00263 D69 3.10070 0.00037 0.00000 0.00414 0.00417 3.10487 D70 -3.13061 -0.00000 0.00000 0.00612 0.00610 -3.12451 D71 -0.02278 0.00028 0.00000 0.00576 0.00577 -0.01701 D72 1.93948 -0.00025 0.00000 0.15719 0.15847 2.09795 D73 0.00511 -0.00007 0.00000 -0.00265 -0.00275 0.00236 D74 -3.13555 -0.00005 0.00000 0.00524 0.00524 -3.13031 D75 3.13780 -0.00005 0.00000 -0.01633 -0.01652 3.12129 D76 -0.00285 -0.00003 0.00000 -0.00844 -0.00853 -0.01138 Item Value Threshold Converged? Maximum Force 0.003259 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.803602 0.001800 NO RMS Displacement 0.202793 0.001200 NO Predicted change in Energy=-5.539849D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099636 0.193021 0.986618 2 8 0 -0.153177 -0.784597 1.417781 3 6 0 1.034980 -0.351222 1.933534 4 6 0 1.400928 0.989186 2.064651 5 6 0 2.641199 1.314282 2.607313 6 6 0 3.546040 0.336898 3.019588 7 6 0 4.816512 0.699732 3.693943 8 6 0 5.971813 -0.046330 3.684025 9 6 0 6.456673 -0.914297 2.653892 10 6 0 7.508898 -1.825085 2.933945 11 6 0 8.033978 -2.650178 1.967269 12 6 0 7.533666 -2.587925 0.658970 13 6 0 6.514843 -1.677701 0.334677 14 6 0 5.993261 -0.862332 1.309354 15 1 0 5.232283 -0.138577 1.047759 16 1 0 6.163656 -1.615791 -0.685376 17 7 0 8.073750 -3.437717 -0.348827 18 8 0 9.006118 -4.207836 -0.054712 19 8 0 7.598475 -3.388529 -1.497802 20 1 0 8.824603 -3.347989 2.202684 21 1 0 7.900007 -1.876750 3.943505 22 1 0 6.640037 0.078493 4.531115 23 1 0 4.690244 1.346159 4.552551 24 6 0 3.155181 -1.004683 2.885169 25 6 0 1.922513 -1.346587 2.353669 26 1 0 1.627127 -2.385227 2.264249 27 1 0 3.819353 -1.790412 3.221791 28 1 0 2.943987 2.347603 2.698530 29 1 0 0.737265 1.782370 1.749416 30 1 0 -1.957591 -0.365462 0.619906 31 1 0 -1.409675 0.834912 1.815020 32 1 0 -0.693150 0.807499 0.179478 33 8 0 5.111933 2.705322 2.664314 34 1 0 5.846233 2.935241 3.247423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427383 0.000000 3 C 2.397798 1.365845 0.000000 4 C 2.837051 2.445402 1.395637 0.000000 5 C 4.228206 3.691723 2.409942 1.392279 0.000000 6 C 5.073063 4.184225 2.821071 2.436983 1.394269 7 C 6.525885 5.664093 4.301573 3.795338 2.508072 8 C 7.572231 6.572397 5.246856 4.958594 3.755471 9 C 7.816890 6.725690 5.498247 5.434244 4.418889 10 C 9.053822 7.879643 6.714515 6.781084 5.801449 11 C 9.616047 8.414977 7.366975 7.566492 6.723739 12 C 9.076063 7.931919 6.990012 7.237550 6.554349 13 C 7.867968 6.814194 5.860443 6.021397 5.396476 14 C 7.178239 6.147886 5.023484 5.008804 4.202222 15 H 6.340890 5.436675 4.295016 4.121310 3.355104 16 H 7.669601 6.709436 5.895858 6.085403 5.642236 17 N 9.955736 8.822827 8.017475 8.363546 7.799543 18 O 11.071503 9.888351 9.075552 9.451965 8.836988 19 O 9.729182 8.681543 8.004922 8.382425 7.971385 20 H 10.606983 9.369503 8.350526 8.598900 7.754675 21 H 9.696428 8.510338 7.314084 7.347225 6.294693 22 H 8.513467 7.522335 6.192636 5.861831 4.606397 23 H 6.896979 6.150255 4.806382 4.139647 2.825518 24 C 4.810661 3.625865 2.414099 2.779598 2.391439 25 C 3.656857 2.345252 1.398206 2.410688 2.767864 26 H 3.964207 2.539293 2.144106 3.387871 3.851286 27 H 5.755559 4.477400 3.388747 3.861854 3.377093 28 H 4.891192 4.587310 3.393108 2.151309 1.080626 29 H 2.545997 2.737186 2.162116 1.081186 2.140107 30 H 1.087413 2.016975 3.268226 3.898975 5.283956 31 H 1.092886 2.087917 2.719798 2.825882 4.155371 32 H 1.092835 2.087998 2.721356 2.823482 4.155610 33 O 6.907236 6.438537 5.147625 4.132345 2.835977 34 H 7.802314 7.292304 5.972880 4.994678 3.648217 6 7 8 9 10 6 C 0.000000 7 C 1.483409 0.000000 8 C 2.544153 1.375291 0.000000 9 C 3.189202 2.525257 1.431653 0.000000 10 C 4.515059 3.768454 2.467635 1.419557 0.000000 11 C 5.492867 4.955339 3.738957 2.443895 1.375118 12 C 5.479805 5.234756 4.248534 2.817917 2.399593 13 C 4.481200 4.452099 3.764889 2.442320 2.786765 14 C 3.217444 3.083998 2.511052 1.423106 2.421434 15 H 2.637727 2.806763 2.739582 2.163455 3.403672 16 H 4.938792 5.133700 4.646684 3.424713 3.866906 17 N 6.789264 6.638680 5.673055 4.242512 3.700842 18 O 7.740696 7.462535 6.364220 4.968259 4.105026 19 O 7.120945 7.169896 6.377120 4.966095 4.700294 20 H 6.489141 5.888352 4.608008 3.425425 2.141275 21 H 4.971005 4.025976 2.671274 2.161627 1.083904 22 H 3.453159 2.100485 1.086124 2.131483 2.632391 23 H 2.162819 1.082136 2.082254 3.440180 4.541089 24 C 1.403808 2.513795 3.080588 3.310817 4.430609 25 C 2.431750 3.789326 4.456158 4.564605 5.636789 26 H 3.415074 4.661886 5.134443 5.063593 5.946216 27 H 2.154306 2.723613 2.808659 2.836466 3.700919 28 H 2.123318 2.685643 3.983697 4.793845 6.189116 29 H 3.404694 4.646886 5.872593 6.387622 7.763495 30 H 6.044976 7.514839 8.506827 8.673993 9.853918 31 H 5.124267 6.504924 7.665255 8.102029 9.373822 32 H 5.124297 6.536012 7.578430 7.759335 9.043848 33 O 2.861411 2.273719 3.057906 3.861357 5.132517 34 H 3.477669 2.501441 3.015984 3.942570 5.052072 11 12 13 14 15 11 C 0.000000 12 C 1.402082 0.000000 13 C 2.432867 1.404162 0.000000 14 C 2.791733 2.402814 1.373634 0.000000 15 H 3.873388 3.383316 2.126582 1.082286 0.000000 16 H 3.406551 2.151566 1.080589 2.139085 2.460361 17 N 2.446652 1.424603 2.448474 3.702784 4.572605 18 O 2.731256 2.302514 3.572066 4.704293 5.658281 19 O 3.569530 2.301485 2.731148 4.103475 4.758249 20 H 1.080485 2.151109 3.407976 3.872082 4.953680 21 H 2.126417 3.380554 3.870651 3.406387 4.303876 22 H 3.995250 4.785589 4.550822 3.418071 3.763330 23 H 5.816782 6.222703 5.501214 4.134442 3.844712 24 C 5.229996 5.160789 4.271451 3.249331 2.905265 25 C 6.260884 5.991491 5.027471 4.230377 3.757561 26 H 6.419201 6.124150 5.302227 4.721670 4.418646 27 H 4.480635 4.582597 3.951430 3.040497 3.074304 28 H 7.170814 7.041618 5.877235 4.640212 3.760642 29 H 8.540314 8.153503 6.881424 5.900305 4.938375 30 H 10.337638 9.748068 8.578197 7.996141 7.206165 31 H 10.067355 9.645497 8.444089 7.611820 6.756625 32 H 9.555862 8.912874 7.625974 6.983771 6.062980 33 O 6.140488 6.156675 5.158126 3.916735 3.273453 34 H 6.133672 6.328734 5.496396 4.266063 3.829336 16 17 18 19 20 16 H 0.000000 17 N 2.661041 0.000000 18 O 3.898208 1.244547 0.000000 19 O 2.421021 1.244366 2.176059 0.000000 20 H 4.292090 2.661211 2.422420 3.898542 0.000000 21 H 4.950713 4.570659 4.758485 5.655460 2.459651 22 H 5.505389 6.183292 6.708261 7.020447 4.683450 23 H 6.195157 7.639181 8.408359 8.214734 6.682052 24 C 4.708839 6.369514 7.289482 6.681019 6.172456 25 C 5.224516 7.036621 8.010275 7.156808 7.187994 26 H 5.465567 7.035258 7.946634 7.128579 7.261843 27 H 4.559847 5.793343 6.594084 6.253822 5.340145 28 H 6.125813 8.310884 9.343637 8.495686 8.201663 29 H 6.849922 9.245320 10.368769 9.184706 9.588069 30 H 8.319960 10.535891 11.637090 10.244121 11.298511 31 H 8.343457 10.624169 11.722370 10.486135 11.062884 32 H 7.323668 9.754974 10.921733 9.443039 10.580599 33 O 5.567635 7.455757 8.387463 7.787241 7.116150 34 H 6.023251 7.649147 8.480125 8.097999 7.031440 21 22 23 24 25 21 H 0.000000 22 H 2.399122 0.000000 23 H 4.589190 2.325753 0.000000 24 C 4.939024 4.003327 3.265431 0.000000 25 C 6.207986 5.387686 4.443681 1.385230 0.000000 26 H 6.513638 6.028090 5.342496 2.150906 1.083523 27 H 4.144884 3.628139 3.516739 1.082501 2.132749 28 H 6.630027 4.708292 2.736731 3.364113 3.848295 29 H 8.337150 6.744165 4.865582 3.860559 3.400045 30 H 10.512019 9.455890 7.911324 5.628539 4.361622 31 H 9.927424 8.529197 6.705555 5.036590 4.019025 32 H 9.757841 8.558261 6.956641 5.041272 4.026026 33 O 5.514079 3.566549 2.364441 4.200213 5.165933 34 H 5.278047 3.230944 2.358993 4.784975 5.876089 26 27 28 29 30 26 H 0.000000 27 H 2.465066 0.000000 28 H 4.931775 4.261835 0.000000 29 H 4.292525 4.942866 2.467778 0.000000 30 H 4.430972 6.494102 5.975522 3.626461 0.000000 31 H 4.448963 6.017813 4.692888 2.347623 1.780283 32 H 4.463570 6.030547 4.684689 2.336914 1.780063 33 O 6.182040 4.710962 2.197526 4.563616 7.974176 34 H 6.861113 5.142051 3.011583 5.447448 8.871197 31 32 33 34 31 H 0.000000 32 H 1.785821 0.000000 33 O 6.837478 6.593567 0.000000 34 H 7.688391 7.530146 0.965440 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.472777 -2.303640 0.355643 2 8 0 4.305706 -2.214904 -0.461359 3 6 0 3.526914 -1.097657 -0.357560 4 6 0 3.784112 -0.028587 0.501941 5 6 0 2.918997 1.062107 0.522029 6 6 0 1.785465 1.120657 -0.287701 7 6 0 0.934108 2.334586 -0.333211 8 6 0 -0.405773 2.363935 -0.641888 9 6 0 -1.393113 1.356413 -0.397572 10 6 0 -2.655023 1.431778 -1.043363 11 6 0 -3.648285 0.509849 -0.810069 12 6 0 -3.424905 -0.531073 0.102300 13 6 0 -2.201307 -0.621705 0.785136 14 6 0 -1.213689 0.301025 0.540082 15 1 0 -0.285158 0.247555 1.093537 16 1 0 -2.056170 -1.408377 1.511605 17 7 0 -4.449570 -1.488962 0.351312 18 8 0 -5.543676 -1.369062 -0.229594 19 8 0 -4.223755 -2.421886 1.143213 20 1 0 -4.597338 0.574703 -1.322455 21 1 0 -2.833387 2.234941 -1.749028 22 1 0 -0.787882 3.287224 -1.067560 23 1 0 1.477871 3.246058 -0.544304 24 6 0 1.549309 0.038001 -1.149539 25 6 0 2.402778 -1.052407 -1.187771 26 1 0 2.216303 -1.877817 -1.864490 27 1 0 0.695275 0.061384 -1.814286 28 1 0 3.097015 1.888602 1.195059 29 1 0 4.644841 -0.033026 1.156225 30 1 0 5.934019 -3.257840 0.112284 31 1 0 6.172381 -1.493724 0.134308 32 1 0 5.214304 -2.284408 1.417298 33 8 0 1.311289 3.015860 1.803000 34 1 0 0.864215 3.857723 1.649810 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5348345 0.1601857 0.1355783 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1424.3617304002 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.29D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.41D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999901 0.013885 -0.002375 0.000706 Ang= 1.62 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 21147075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2135. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2155 415. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2135. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-14 for 2305 2283. Error on total polarization charges = 0.02520 SCF Done: E(RB3LYP) = -935.940310051 A.U. after 16 cycles NFock= 16 Conv=0.32D-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 -0.000039707 0.000013691 0.000003710 2 8 0.000195146 -0.000052261 0.000120374 3 6 -0.000169089 -0.000200401 -0.000278103 4 6 0.000014349 -0.000522020 0.000186405 5 6 -0.003263864 0.001192143 -0.000280922 6 6 0.001696553 0.001721689 -0.000677449 7 6 -0.002263598 -0.003912426 0.002619151 8 6 0.000002319 -0.000366053 -0.000171211 9 6 0.000336484 0.000740064 -0.002080377 10 6 0.000434207 0.000115169 -0.000005977 11 6 0.000036119 -0.000132776 0.000102696 12 6 -0.000279630 0.000318878 0.000130238 13 6 0.000335556 -0.000471588 0.000155503 14 6 -0.000330673 0.000468980 0.001066474 15 1 0.000830341 -0.001545557 -0.000252899 16 1 -0.000074830 0.000015627 0.000020483 17 7 0.000088699 -0.000195700 -0.000216274 18 8 -0.000127269 -0.000003195 0.000075387 19 8 0.000128638 0.000019675 -0.000122991 20 1 0.000017872 0.000000730 0.000020552 21 1 0.000128518 0.000060191 -0.000060564 22 1 0.000334858 0.000867043 -0.000265647 23 1 0.000004315 0.000149729 -0.000338253 24 6 -0.000712116 0.000037114 0.000536891 25 6 0.000175104 -0.000299047 -0.000044361 26 1 0.000001081 -0.000008721 -0.000098727 27 1 -0.000190327 -0.000173580 -0.000045063 28 1 0.000170905 0.000057167 -0.000461758 29 1 -0.000025469 -0.000055765 0.000025863 30 1 0.000001860 -0.000006826 0.000006656 31 1 0.000000339 0.000005694 -0.000007495 32 1 0.000001131 -0.000011470 -0.000010373 33 8 0.001738360 0.002246353 0.001518313 34 1 0.000803818 -0.000072550 -0.001170256 ------------------------------------------------------------------- Cartesian Forces: Max 0.003912426 RMS 0.000838387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004868296 RMS 0.000984247 Search for a saddle point. Step number 31 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 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 --- -0.01825 0.00142 0.00257 0.00390 0.00632 Eigenvalues --- 0.01208 0.01275 0.01437 0.01567 0.01684 Eigenvalues --- 0.01724 0.01749 0.01784 0.01863 0.01997 Eigenvalues --- 0.02042 0.02297 0.02333 0.02362 0.02445 Eigenvalues --- 0.02536 0.02601 0.02767 0.02815 0.02962 Eigenvalues --- 0.03090 0.03327 0.03885 0.06372 0.08520 Eigenvalues --- 0.08557 0.08826 0.09787 0.10873 0.10927 Eigenvalues --- 0.11057 0.11252 0.11335 0.11477 0.11778 Eigenvalues --- 0.12070 0.12447 0.12560 0.12760 0.14789 Eigenvalues --- 0.17198 0.17598 0.17679 0.18233 0.18272 Eigenvalues --- 0.18649 0.19112 0.19669 0.19969 0.21877 Eigenvalues --- 0.21983 0.23411 0.24781 0.25917 0.26874 Eigenvalues --- 0.27820 0.31579 0.32060 0.32233 0.32882 Eigenvalues --- 0.33080 0.33832 0.34167 0.34742 0.35184 Eigenvalues --- 0.35218 0.35459 0.35494 0.35588 0.35865 Eigenvalues --- 0.36166 0.36507 0.36807 0.37161 0.38507 Eigenvalues --- 0.39249 0.40281 0.40758 0.42716 0.43694 Eigenvalues --- 0.44128 0.44838 0.46095 0.46499 0.48497 Eigenvalues --- 0.48567 0.51858 0.51887 0.52129 0.64428 Eigenvalues --- 2.80180 Eigenvectors required to have negative eigenvalues: R16 R32 D36 D23 D32 1 0.81236 0.28308 -0.17493 -0.15899 -0.15035 D35 D37 D26 D27 D41 1 0.12889 -0.12669 -0.12526 0.12096 0.11912 RFO step: Lambda0=2.625157244D-04 Lambda=-1.16039644D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11498818 RMS(Int)= 0.00355149 Iteration 2 RMS(Cart)= 0.00540808 RMS(Int)= 0.00019343 Iteration 3 RMS(Cart)= 0.00001447 RMS(Int)= 0.00019330 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69736 0.00003 0.00000 -0.00007 -0.00007 2.69729 R2 2.05491 -0.00000 0.00000 0.00001 0.00001 2.05492 R3 2.06526 -0.00000 0.00000 0.00004 0.00004 2.06530 R4 2.06516 0.00000 0.00000 0.00006 0.00006 2.06521 R5 2.58107 -0.00016 0.00000 0.00013 0.00013 2.58120 R6 2.63737 0.00007 0.00000 -0.00077 -0.00078 2.63659 R7 2.64223 -0.00043 0.00000 -0.00069 -0.00069 2.64154 R8 2.63103 0.00043 0.00000 0.00203 0.00203 2.63306 R9 2.04314 -0.00003 0.00000 -0.00001 -0.00001 2.04314 R10 2.63479 0.00295 0.00000 0.00285 0.00286 2.63765 R11 2.04209 0.00006 0.00000 0.00011 0.00011 2.04220 R12 2.80324 0.00189 0.00000 0.00635 0.00635 2.80958 R13 2.65281 0.00078 0.00000 0.00090 0.00090 2.65372 R14 2.59892 0.00163 0.00000 0.00725 0.00725 2.60617 R15 2.04494 -0.00017 0.00000 -0.00058 -0.00042 2.04452 R16 4.29671 0.00189 0.00000 -0.09263 -0.09265 4.20405 R17 2.70543 0.00173 0.00000 -0.00397 -0.00397 2.70146 R18 2.05248 0.00010 0.00000 0.00025 0.00025 2.05272 R19 2.68257 0.00059 0.00000 0.00530 0.00530 2.68787 R20 2.68928 -0.00070 0.00000 0.00010 0.00010 2.68938 R21 2.59860 -0.00017 0.00000 -0.00259 -0.00259 2.59601 R22 2.04828 -0.00001 0.00000 0.00001 0.00001 2.04829 R23 2.64955 -0.00034 0.00000 0.00251 0.00251 2.65206 R24 2.04182 0.00002 0.00000 0.00006 0.00006 2.04188 R25 2.65348 -0.00042 0.00000 -0.00009 -0.00009 2.65339 R26 2.69211 0.00033 0.00000 -0.00441 -0.00441 2.68770 R27 2.59579 0.00037 0.00000 0.00055 0.00055 2.59634 R28 2.04202 0.00001 0.00000 0.00015 0.00015 2.04216 R29 2.04522 -0.00156 0.00000 -0.00314 -0.00314 2.04208 R30 2.35185 -0.00008 0.00000 0.00227 0.00227 2.35413 R31 2.35151 0.00007 0.00000 0.00241 0.00241 2.35392 R32 4.46815 0.00019 0.00000 -0.07046 -0.07052 4.39763 R33 2.61771 -0.00026 0.00000 -0.00029 -0.00029 2.61742 R34 2.04563 -0.00000 0.00000 0.00062 0.00062 2.04625 R35 2.04756 0.00002 0.00000 -0.00000 -0.00000 2.04756 R36 1.82442 -0.00011 0.00000 -0.00062 -0.00062 1.82380 A1 1.84758 -0.00001 0.00000 0.00000 0.00000 1.84758 A2 1.94058 0.00002 0.00000 0.00018 0.00018 1.94075 A3 1.94075 -0.00001 0.00000 -0.00008 -0.00008 1.94067 A4 1.91075 0.00000 0.00000 -0.00006 -0.00006 1.91069 A5 1.91047 0.00000 0.00000 0.00005 0.00005 1.91051 A6 1.91252 0.00000 0.00000 -0.00009 -0.00009 1.91243 A7 2.06412 0.00009 0.00000 -0.00000 -0.00000 2.06412 A8 2.17525 0.00018 0.00000 0.00041 0.00041 2.17566 A9 2.02614 -0.00019 0.00000 -0.00011 -0.00010 2.02604 A10 2.08179 0.00001 0.00000 -0.00030 -0.00030 2.08149 A11 2.08801 0.00053 0.00000 0.00307 0.00307 2.09108 A12 2.11326 -0.00032 0.00000 -0.00145 -0.00145 2.11181 A13 2.08191 -0.00022 0.00000 -0.00163 -0.00163 2.08028 A14 2.12902 -0.00032 0.00000 -0.00350 -0.00349 2.12553 A15 2.10109 0.00011 0.00000 -0.00074 -0.00075 2.10033 A16 2.05275 0.00020 0.00000 0.00408 0.00407 2.05682 A17 2.11621 0.00412 0.00000 0.01984 0.01981 2.13603 A18 2.04983 -0.00136 0.00000 -0.00026 -0.00028 2.04955 A19 2.11267 -0.00278 0.00000 -0.01818 -0.01824 2.09443 A20 2.19382 0.00158 0.00000 -0.01244 -0.01239 2.18143 A21 1.98982 -0.00049 0.00000 0.00515 0.00477 1.99459 A22 1.69226 0.00337 0.00000 0.04005 0.04007 1.73233 A23 2.01285 -0.00073 0.00000 0.00015 0.00030 2.01315 A24 1.94560 -0.00390 0.00000 -0.02719 -0.02711 1.91849 A25 2.23772 0.00487 0.00000 0.00392 0.00391 2.24164 A26 2.03628 -0.00274 0.00000 -0.00478 -0.00478 2.03150 A27 2.00699 -0.00214 0.00000 0.00075 0.00075 2.00774 A28 2.09216 -0.00251 0.00000 -0.00920 -0.00921 2.08295 A29 2.15004 0.00317 0.00000 0.01281 0.01281 2.16285 A30 2.03889 -0.00065 0.00000 -0.00316 -0.00317 2.03573 A31 2.12860 0.00058 0.00000 0.00286 0.00286 2.13145 A32 2.07350 -0.00023 0.00000 -0.00203 -0.00203 2.07147 A33 2.08103 -0.00035 0.00000 -0.00085 -0.00084 2.08018 A34 2.08640 -0.00017 0.00000 -0.00024 -0.00025 2.08615 A35 2.11035 0.00007 0.00000 0.00002 0.00002 2.11037 A36 2.08643 0.00010 0.00000 0.00022 0.00023 2.08666 A37 2.09809 -0.00024 0.00000 -0.00274 -0.00275 2.09534 A38 2.09248 -0.00001 0.00000 0.00122 0.00122 2.09370 A39 2.09252 0.00025 0.00000 0.00150 0.00150 2.09401 A40 2.09026 0.00040 0.00000 0.00357 0.00357 2.09383 A41 2.08399 -0.00013 0.00000 -0.00093 -0.00093 2.08306 A42 2.10877 -0.00027 0.00000 -0.00262 -0.00262 2.10615 A43 2.12359 0.00009 0.00000 -0.00057 -0.00057 2.12301 A44 2.07344 0.00072 0.00000 0.00730 0.00730 2.08074 A45 2.08567 -0.00081 0.00000 -0.00673 -0.00673 2.07894 A46 2.07825 -0.00019 0.00000 0.00018 0.00018 2.07843 A47 2.07695 0.00022 0.00000 0.00165 0.00165 2.07859 A48 2.12799 -0.00003 0.00000 -0.00183 -0.00183 2.12616 A49 2.11810 0.00106 0.00000 0.00212 0.00212 2.12022 A50 2.08641 -0.00026 0.00000 -0.00109 -0.00110 2.08530 A51 2.07846 -0.00079 0.00000 -0.00089 -0.00090 2.07756 A52 2.09953 0.00007 0.00000 -0.00105 -0.00105 2.09847 A53 2.07665 -0.00007 0.00000 0.00066 0.00066 2.07731 A54 2.10697 0.00000 0.00000 0.00042 0.00041 2.10739 A55 1.60618 0.00049 0.00000 0.00533 0.00367 1.60986 A56 1.35943 0.00080 0.00000 0.05513 0.05642 1.41586 D1 -3.13990 0.00001 0.00000 -0.00646 -0.00646 3.13683 D2 -1.06631 0.00001 0.00000 -0.00644 -0.00644 -1.07274 D3 1.06994 0.00002 0.00000 -0.00648 -0.00648 1.06347 D4 -0.00732 0.00004 0.00000 0.01012 0.01012 0.00280 D5 3.13094 -0.00001 0.00000 0.01194 0.01194 -3.14030 D6 3.14056 0.00002 0.00000 -0.00188 -0.00186 3.13870 D7 -0.00332 -0.00003 0.00000 -0.00496 -0.00497 -0.00830 D8 0.00239 0.00007 0.00000 -0.00375 -0.00374 -0.00134 D9 -3.14149 0.00003 0.00000 -0.00684 -0.00685 3.13484 D10 3.13669 0.00003 0.00000 0.00226 0.00228 3.13897 D11 -0.01368 0.00004 0.00000 0.00630 0.00628 -0.00740 D12 -0.00804 -0.00002 0.00000 0.00398 0.00400 -0.00404 D13 3.12478 -0.00001 0.00000 0.00802 0.00800 3.13278 D14 0.00921 0.00002 0.00000 -0.00161 -0.00165 0.00757 D15 3.12293 -0.00017 0.00000 -0.00846 -0.00852 3.11441 D16 -3.13013 0.00007 0.00000 0.00141 0.00141 -3.12872 D17 -0.01641 -0.00013 0.00000 -0.00544 -0.00546 -0.02187 D18 -3.05572 0.00034 0.00000 -0.00804 -0.00821 -3.06394 D19 -0.01461 -0.00015 0.00000 0.00655 0.00656 -0.00805 D20 0.11301 0.00053 0.00000 -0.00131 -0.00144 0.11157 D21 -3.12906 0.00004 0.00000 0.01329 0.01333 -3.11572 D22 -2.67670 0.00038 0.00000 0.14972 0.14977 -2.52694 D23 0.92350 -0.00025 0.00000 0.16693 0.16694 1.09044 D24 -0.53328 -0.00086 0.00000 0.14220 0.14215 -0.39114 D25 0.56898 0.00079 0.00000 0.13347 0.13352 0.70250 D26 -2.11401 0.00016 0.00000 0.15068 0.15069 -1.96331 D27 2.71239 -0.00045 0.00000 0.12595 0.12590 2.83830 D28 0.00877 0.00022 0.00000 -0.00626 -0.00625 0.00252 D29 -3.11006 0.00007 0.00000 -0.01313 -0.01308 -3.12315 D30 3.05010 0.00015 0.00000 0.01061 0.01045 3.06055 D31 -0.06873 -0.00000 0.00000 0.00375 0.00361 -0.06512 D32 0.54316 0.00012 0.00000 -0.01909 -0.01904 0.52412 D33 -2.67359 -0.00033 0.00000 -0.02120 -0.02115 -2.69475 D34 -3.06229 0.00082 0.00000 -0.03541 -0.03541 -3.09770 D35 0.00413 0.00037 0.00000 -0.03753 -0.03752 -0.03338 D36 -1.48656 -0.00219 0.00000 -0.04082 -0.04087 -1.52743 D37 1.57987 -0.00265 0.00000 -0.04293 -0.04298 1.53689 D38 2.98543 -0.00021 0.00000 0.14024 0.14067 3.12610 D39 -0.97961 0.00181 0.00000 0.13690 0.13698 -0.84263 D40 -2.89792 -0.00092 0.00000 -0.03303 -0.03302 -2.93094 D41 0.31528 -0.00109 0.00000 -0.04063 -0.04064 0.27464 D42 0.31778 -0.00044 0.00000 -0.03074 -0.03073 0.28704 D43 -2.75221 -0.00061 0.00000 -0.03834 -0.03835 -2.79056 D44 -3.10760 -0.00029 0.00000 -0.01625 -0.01621 -3.12381 D45 0.04614 -0.00030 0.00000 -0.01445 -0.01441 0.03173 D46 -0.03315 0.00003 0.00000 -0.00846 -0.00847 -0.04162 D47 3.12059 0.00002 0.00000 -0.00665 -0.00667 3.11392 D48 3.09978 0.00007 0.00000 0.01482 0.01486 3.11464 D49 -0.00795 -0.00013 0.00000 0.01511 0.01514 0.00719 D50 0.02776 -0.00001 0.00000 0.00770 0.00769 0.03545 D51 -3.07997 -0.00022 0.00000 0.00798 0.00797 -3.07200 D52 0.01314 -0.00001 0.00000 0.00320 0.00322 0.01636 D53 -3.12504 -0.00002 0.00000 0.00192 0.00193 -3.12311 D54 -3.14065 -0.00001 0.00000 0.00139 0.00140 -3.13925 D55 0.00436 -0.00001 0.00000 0.00010 0.00011 0.00447 D56 0.01360 -0.00002 0.00000 0.00314 0.00314 0.01674 D57 3.13975 0.00000 0.00000 0.00156 0.00156 3.14131 D58 -3.13136 -0.00002 0.00000 0.00440 0.00441 -3.12695 D59 -0.00521 0.00001 0.00000 0.00282 0.00283 -0.00238 D60 -0.01878 0.00004 0.00000 -0.00384 -0.00385 -0.02263 D61 3.10338 0.00009 0.00000 -0.00251 -0.00251 3.10087 D62 3.13825 0.00002 0.00000 -0.00226 -0.00226 3.13599 D63 -0.02277 0.00007 0.00000 -0.00093 -0.00093 -0.02370 D64 -0.02520 0.00010 0.00000 0.01484 0.01485 -0.01036 D65 3.11570 0.00013 0.00000 0.01477 0.01478 3.13048 D66 3.10100 0.00011 0.00000 0.01323 0.01323 3.11422 D67 -0.04128 0.00015 0.00000 0.01316 0.01316 -0.02813 D68 -0.00263 -0.00003 0.00000 -0.00182 -0.00182 -0.00445 D69 3.10487 0.00020 0.00000 -0.00184 -0.00183 3.10304 D70 -3.12451 -0.00008 0.00000 -0.00319 -0.00319 -3.12770 D71 -0.01701 0.00015 0.00000 -0.00321 -0.00321 -0.02022 D72 2.09795 -0.00047 0.00000 -0.13038 -0.12923 1.96872 D73 0.00236 -0.00014 0.00000 0.00113 0.00109 0.00345 D74 -3.13031 -0.00014 0.00000 -0.00298 -0.00298 -3.13329 D75 3.12129 0.00002 0.00000 0.00796 0.00790 3.12919 D76 -0.01138 0.00001 0.00000 0.00386 0.00383 -0.00755 Item Value Threshold Converged? Maximum Force 0.004868 0.000450 NO RMS Force 0.000984 0.000300 NO Maximum Displacement 0.472042 0.001800 NO RMS Displacement 0.114126 0.001200 NO Predicted change in Energy=-5.656345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.032728 0.155693 0.885629 2 8 0 -0.142342 -0.806205 1.450676 3 6 0 1.043709 -0.365757 1.965468 4 6 0 1.454193 0.967589 1.984074 5 6 0 2.686786 1.305197 2.539208 6 6 0 3.540089 0.340217 3.076699 7 6 0 4.813158 0.693830 3.758412 8 6 0 5.972476 -0.051198 3.704519 9 6 0 6.439713 -0.892715 2.647560 10 6 0 7.529628 -1.774275 2.888480 11 6 0 8.037660 -2.592483 1.908875 12 6 0 7.485029 -2.553133 0.619453 13 6 0 6.433886 -1.667821 0.331602 14 6 0 5.928191 -0.858427 1.319948 15 1 0 5.143782 -0.156729 1.074856 16 1 0 6.042263 -1.619817 -0.674463 17 7 0 8.004113 -3.395997 -0.401816 18 8 0 8.956275 -4.153925 -0.135685 19 8 0 7.493624 -3.356555 -1.537362 20 1 0 8.855371 -3.267133 2.117947 21 1 0 7.962077 -1.807616 3.881824 22 1 0 6.656925 0.059423 4.540725 23 1 0 4.688539 1.292667 4.650825 24 6 0 3.106294 -0.995080 3.048001 25 6 0 1.881145 -1.346055 2.505535 26 1 0 1.554914 -2.379261 2.496513 27 1 0 3.734514 -1.768666 3.471584 28 1 0 3.024312 2.331813 2.535594 29 1 0 0.831548 1.747728 1.568563 30 1 0 -1.896340 -0.406634 0.538586 31 1 0 -1.350486 0.887010 1.633062 32 1 0 -0.571248 0.672698 0.040588 33 8 0 5.157449 2.698008 2.856208 34 1 0 5.967806 2.829102 3.363733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427345 0.000000 3 C 2.397823 1.365914 0.000000 4 C 2.837347 2.445359 1.395225 0.000000 5 C 4.229713 3.694169 2.412667 1.393355 0.000000 6 C 5.074002 4.185514 2.822259 2.436880 1.395782 7 C 6.535814 5.668574 4.306520 3.808656 2.526200 8 C 7.553929 6.560552 5.236028 4.940925 3.740791 9 C 7.748609 6.690550 5.464412 5.362495 4.350519 10 C 9.002785 7.865339 6.700972 6.726565 5.749631 11 C 9.532652 8.385294 7.340086 7.484771 6.649893 12 C 8.942079 7.868893 6.934477 7.115381 6.449442 13 C 7.706003 6.726179 5.780908 5.871404 5.268123 14 C 7.047799 6.072165 4.951524 4.877710 4.083451 15 H 6.187302 5.339116 4.200891 3.962806 3.212224 16 H 7.459345 6.589955 5.790289 5.900243 5.490229 17 N 9.794719 8.746626 7.951957 8.224038 7.682761 18 O 10.926851 9.823879 9.020741 9.327621 8.732901 19 O 9.534436 8.587236 7.925661 8.220307 7.839391 20 H 10.536074 9.352018 8.334465 8.528084 7.689935 21 H 9.681854 8.520265 7.322240 7.325010 6.270640 22 H 8.514679 7.518493 6.190389 5.867678 4.617361 23 H 6.942788 6.163085 4.821441 4.204548 2.909655 24 C 4.809536 3.625018 2.412920 2.777308 2.392933 25 C 3.656502 2.344923 1.397840 2.409804 2.771160 26 H 3.964446 2.539479 2.144187 3.387350 3.854631 27 H 5.754730 4.476652 3.387768 3.860005 3.378711 28 H 4.890548 4.588235 3.394807 2.151872 1.080684 29 H 2.544897 2.735860 2.160871 1.081182 2.140069 30 H 1.087417 2.016947 3.268264 3.899230 5.285631 31 H 1.092909 2.088026 2.722515 2.827707 4.158791 32 H 1.092864 2.087932 2.718757 2.822501 4.154268 33 O 6.976019 6.507135 5.206047 4.179601 2.853872 34 H 7.892756 7.362686 6.033987 5.073597 3.710421 6 7 8 9 10 6 C 0.000000 7 C 1.486768 0.000000 8 C 2.542415 1.379127 0.000000 9 C 3.179953 2.529190 1.429553 0.000000 10 C 4.519173 3.771941 2.461633 1.422359 0.000000 11 C 5.494787 4.961659 3.734628 2.447101 1.373749 12 C 5.474676 5.247355 4.250309 2.821860 2.399394 13 C 4.465628 4.466227 3.768678 2.442230 2.783812 14 C 3.197804 3.098211 2.517887 1.423160 2.421502 15 H 2.612692 2.834473 2.759166 2.166682 3.405576 16 H 4.916688 5.149179 4.651979 3.423811 3.864023 17 N 6.781362 6.649540 5.672496 4.244110 3.698806 18 O 7.736394 7.471957 6.362593 4.971421 4.104099 19 O 7.112392 7.185802 6.380955 4.969387 4.700317 20 H 6.494952 5.892355 4.601144 3.428375 2.140079 21 H 4.981505 4.023451 2.659878 2.162879 1.083908 22 H 3.454979 2.100943 1.086254 2.130216 2.618009 23 H 2.168864 1.081912 2.085657 3.443192 4.536935 24 C 1.404286 2.504094 3.088192 3.358945 4.494272 25 C 2.433482 3.785172 4.455694 4.583255 5.677621 26 H 3.416591 4.653217 5.137510 5.108219 6.018044 27 H 2.154327 2.703633 2.830624 2.960475 3.839653 28 H 2.127269 2.716292 3.966964 4.698413 6.105929 29 H 3.404667 4.664693 5.850435 6.291875 7.681860 30 H 6.046037 7.523009 8.489272 8.612423 9.810266 31 H 5.128430 6.522648 7.667916 8.055050 9.354942 32 H 5.121680 6.543278 7.534504 7.642015 8.928738 33 O 2.867690 2.224688 2.990324 3.818511 5.062568 34 H 3.488660 2.459344 2.900394 3.819362 4.884285 11 12 13 14 15 11 C 0.000000 12 C 1.403410 0.000000 13 C 2.432053 1.404114 0.000000 14 C 2.793500 2.405507 1.373926 0.000000 15 H 3.873373 3.381062 2.121366 1.080624 0.000000 16 H 3.406071 2.151016 1.080666 2.137850 2.451124 17 N 2.446641 1.422272 2.447469 3.703132 4.566718 18 O 2.731699 2.301593 3.572326 4.706216 5.654917 19 O 3.571600 2.301610 2.732745 4.105538 4.752297 20 H 1.080516 2.152468 3.407699 3.873893 4.953639 21 H 2.124678 3.380302 3.867685 3.406004 4.306656 22 H 3.983173 4.784096 4.555198 3.427376 3.787950 23 H 5.816295 6.233979 5.519639 4.154357 3.885299 24 C 5.307323 5.243920 4.347905 3.311789 2.957616 25 C 6.309696 6.034721 5.055390 4.245230 3.755814 26 H 6.512817 6.222528 5.384919 4.777321 4.454294 27 H 4.651645 4.776652 4.142013 3.204730 3.213828 28 H 7.055149 6.887110 5.699109 4.481957 3.580328 29 H 8.419103 7.979162 6.676994 5.729715 4.739839 30 H 10.263527 9.624140 8.427698 7.876416 7.064938 31 H 10.015999 9.535634 8.295626 7.491577 6.601250 32 H 9.394956 8.697395 7.391524 6.798810 5.866791 33 O 6.097734 6.164024 5.202249 3.949983 3.364955 34 H 5.982850 6.229085 5.443654 4.216219 3.851384 16 17 18 19 20 16 H 0.000000 17 N 2.660452 0.000000 18 O 3.899160 1.245750 0.000000 19 O 2.422252 1.245639 2.177118 0.000000 20 H 4.292409 2.662790 2.423930 3.901747 0.000000 21 H 4.947798 4.568840 4.757517 5.655637 2.457525 22 H 5.513242 6.179284 6.701352 7.022258 4.665725 23 H 6.218827 7.648907 8.413656 8.232704 6.676057 24 C 4.781940 6.454012 7.371325 6.771321 6.251329 25 C 5.244257 7.081362 8.057148 7.203267 7.244349 26 H 5.546904 7.143265 8.053449 7.245380 7.363987 27 H 4.747375 5.990068 6.780018 6.460793 5.504627 28 H 5.918435 8.138464 9.186333 8.301882 8.094682 29 H 6.597203 9.043561 10.185537 8.948952 9.477995 30 H 8.121866 10.384585 11.501134 10.058977 11.237265 31 H 8.140122 10.487774 11.608997 10.309108 11.029575 32 H 7.036011 9.501938 10.681810 9.152430 10.425874 33 O 5.647313 7.473628 8.386387 7.837021 7.057093 34 H 6.008781 7.554983 8.362987 8.038110 6.859599 21 22 23 24 25 21 H 0.000000 22 H 2.371373 0.000000 23 H 4.573748 2.325415 0.000000 24 C 4.993407 3.993392 3.210347 0.000000 25 C 6.251796 5.378237 4.409827 1.385078 0.000000 26 H 6.580092 6.013027 5.286181 2.151017 1.083523 27 H 4.247600 3.609080 3.416509 1.082829 2.132329 28 H 6.582457 4.730770 2.885078 3.367120 3.851551 29 H 8.296753 6.754194 4.958205 3.858264 3.398686 30 H 10.503732 9.454769 7.947248 5.627591 4.361284 31 H 9.951973 8.559090 6.763229 5.040555 4.023832 32 H 9.681152 8.536616 7.021680 5.034911 4.020642 33 O 5.405412 3.471046 2.327125 4.228820 5.216472 34 H 5.073923 3.087283 2.377764 4.786680 5.905018 26 27 28 29 30 26 H 0.000000 27 H 2.464598 0.000000 28 H 4.935065 4.265489 0.000000 29 H 4.291432 4.941025 2.466682 0.000000 30 H 4.431240 6.493391 5.974943 3.625396 0.000000 31 H 4.455942 6.024118 4.694771 2.346543 1.780267 32 H 4.457195 6.022589 4.680360 2.336286 1.780120 33 O 6.235888 4.728066 2.187959 4.612427 8.047739 34 H 6.881332 5.112602 3.097946 5.547356 8.960817 31 32 33 34 31 H 0.000000 32 H 1.785809 0.000000 33 O 6.865057 6.696832 0.000000 34 H 7.766874 7.645430 0.965115 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.353377 -2.392756 0.412184 2 8 0 4.277256 -2.205960 -0.506721 3 6 0 3.505002 -1.086511 -0.379516 4 6 0 3.691947 -0.099502 0.588739 5 6 0 2.843959 1.005532 0.624148 6 6 0 1.794114 1.155975 -0.283266 7 6 0 0.941739 2.373586 -0.320134 8 6 0 -0.406896 2.386344 -0.608253 9 6 0 -1.377886 1.366425 -0.362155 10 6 0 -2.662611 1.467262 -0.964168 11 6 0 -3.645007 0.531111 -0.750379 12 6 0 -3.392209 -0.554390 0.102463 13 6 0 -2.149723 -0.668170 0.746528 14 6 0 -1.171303 0.269615 0.520862 15 1 0 -0.233214 0.188798 1.051151 16 1 0 -1.980563 -1.487845 1.430164 17 7 0 -4.402823 -1.528792 0.330624 18 8 0 -5.509137 -1.395705 -0.226377 19 8 0 -4.157042 -2.492061 1.081172 20 1 0 -4.608725 0.617991 -1.231227 21 1 0 -2.864580 2.304566 -1.622186 22 1 0 -0.804946 3.311279 -1.015683 23 1 0 1.475505 3.283195 -0.561466 24 6 0 1.625111 0.151000 -1.249434 25 6 0 2.463483 -0.950286 -1.301816 26 1 0 2.326937 -1.714948 -2.057243 27 1 0 0.831730 0.242788 -1.980625 28 1 0 2.965245 1.762521 1.385814 29 1 0 4.484661 -0.179516 1.319599 30 1 0 5.821792 -3.333830 0.133898 31 1 0 6.084802 -1.584477 0.333749 32 1 0 4.988279 -2.457685 1.440211 33 8 0 1.281369 3.110950 1.751141 34 1 0 0.714691 3.879498 1.610940 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5193253 0.1633916 0.1369000 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1425.4898135134 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.39D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.27D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999968 -0.007827 0.001380 -0.000779 Ang= -0.92 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= 20940492. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 322. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1977 1751. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 322. Iteration 1 A^-1*A deviation from orthogonality is 9.63D-14 for 2258 2183. Error on total polarization charges = 0.02525 SCF Done: E(RB3LYP) = -935.940912907 A.U. after 16 cycles NFock= 16 Conv=0.11D-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 -0.000022448 0.000000556 0.000037229 2 8 0.000079427 -0.000004522 -0.000079025 3 6 -0.000061076 -0.000076622 0.000074422 4 6 -0.000026369 -0.000041787 0.000002855 5 6 -0.000645137 -0.000130879 -0.000316274 6 6 0.000417723 0.002213513 -0.001427478 7 6 -0.000075842 -0.001933121 0.000937084 8 6 -0.000515776 -0.000173724 0.000189164 9 6 0.000984333 0.000806903 -0.000374866 10 6 -0.000000794 0.000013274 -0.000026753 11 6 0.000013182 -0.000032550 -0.000005459 12 6 -0.000057802 0.000111887 0.000053631 13 6 0.000083388 -0.000109161 -0.000020114 14 6 0.000145127 -0.000477727 0.000319369 15 1 -0.000211570 -0.000967508 -0.000121598 16 1 -0.000012694 0.000006059 0.000000660 17 7 0.000046978 -0.000079848 -0.000094936 18 8 -0.000075829 0.000015585 -0.000013870 19 8 0.000056187 0.000010110 0.000033796 20 1 0.000009176 0.000014595 0.000005901 21 1 0.000018298 0.000008247 -0.000011497 22 1 0.000179826 0.000221104 -0.000187657 23 1 -0.000183725 -0.000114369 -0.000005803 24 6 -0.000200308 0.000051553 0.000368936 25 6 -0.000045028 -0.000016102 -0.000016093 26 1 0.000017543 -0.000002746 -0.000028238 27 1 0.000056473 -0.000006160 -0.000018060 28 1 -0.000258185 -0.000082327 0.000357245 29 1 -0.000009068 -0.000000721 0.000002147 30 1 -0.000006865 0.000001025 0.000015546 31 1 0.000019370 0.000009185 -0.000002951 32 1 -0.000009752 -0.000023000 -0.000011448 33 8 -0.000164128 0.001119842 0.001012030 34 1 0.000455367 -0.000330562 -0.000647896 ------------------------------------------------------------------- Cartesian Forces: Max 0.002213513 RMS 0.000436121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003551500 RMS 0.000549391 Search for a saddle point. Step number 32 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 30 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 --- -0.01705 0.00096 0.00250 0.00400 0.00618 Eigenvalues --- 0.01238 0.01277 0.01439 0.01567 0.01725 Eigenvalues --- 0.01741 0.01760 0.01795 0.01880 0.02000 Eigenvalues --- 0.02045 0.02298 0.02334 0.02361 0.02453 Eigenvalues --- 0.02536 0.02601 0.02765 0.02816 0.02962 Eigenvalues --- 0.03088 0.03322 0.03886 0.06402 0.08520 Eigenvalues --- 0.08557 0.08782 0.09775 0.10872 0.10926 Eigenvalues --- 0.11052 0.11252 0.11327 0.11465 0.11769 Eigenvalues --- 0.11981 0.12438 0.12561 0.12759 0.14780 Eigenvalues --- 0.17197 0.17595 0.17679 0.18211 0.18272 Eigenvalues --- 0.18643 0.19112 0.19671 0.19970 0.21876 Eigenvalues --- 0.21983 0.23425 0.24787 0.25900 0.26873 Eigenvalues --- 0.27819 0.31578 0.32060 0.32232 0.32882 Eigenvalues --- 0.33079 0.33832 0.34167 0.34752 0.35202 Eigenvalues --- 0.35266 0.35459 0.35506 0.35589 0.35864 Eigenvalues --- 0.36167 0.36507 0.36799 0.37160 0.38506 Eigenvalues --- 0.39230 0.40279 0.40759 0.42714 0.43691 Eigenvalues --- 0.44128 0.44838 0.46095 0.46494 0.48497 Eigenvalues --- 0.48564 0.51858 0.51887 0.52128 0.64428 Eigenvalues --- 2.79384 Eigenvectors required to have negative eigenvalues: R16 R32 D36 D23 D32 1 0.81138 0.27020 -0.17880 -0.16242 -0.15924 D41 D26 D37 D27 D35 1 0.13188 -0.12896 -0.12828 0.12809 0.12751 RFO step: Lambda0=3.620822451D-05 Lambda=-5.42252366D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14302597 RMS(Int)= 0.00496923 Iteration 2 RMS(Cart)= 0.00956183 RMS(Int)= 0.00010204 Iteration 3 RMS(Cart)= 0.00005185 RMS(Int)= 0.00009920 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69729 -0.00001 0.00000 -0.00064 -0.00064 2.69665 R2 2.05492 -0.00000 0.00000 0.00005 0.00005 2.05497 R3 2.06530 0.00000 0.00000 0.00013 0.00013 2.06542 R4 2.06521 -0.00001 0.00000 0.00013 0.00013 2.06534 R5 2.58120 -0.00004 0.00000 0.00159 0.00159 2.58279 R6 2.63659 -0.00003 0.00000 -0.00129 -0.00130 2.63529 R7 2.64154 -0.00014 0.00000 -0.00027 -0.00028 2.64126 R8 2.63306 0.00008 0.00000 0.00278 0.00278 2.63584 R9 2.04314 0.00001 0.00000 0.00005 0.00005 2.04319 R10 2.63765 0.00045 0.00000 -0.00294 -0.00293 2.63472 R11 2.04220 -0.00016 0.00000 -0.00050 -0.00050 2.04170 R12 2.80958 0.00059 0.00000 0.00794 0.00794 2.81753 R13 2.65372 0.00010 0.00000 -0.00095 -0.00094 2.65277 R14 2.60617 0.00092 0.00000 0.00100 0.00100 2.60717 R15 2.04452 -0.00006 0.00000 -0.00032 -0.00027 2.04425 R16 4.20405 0.00058 0.00000 -0.06576 -0.06579 4.13827 R17 2.70146 0.00094 0.00000 -0.00023 -0.00023 2.70123 R18 2.05272 -0.00001 0.00000 0.00002 0.00002 2.05274 R19 2.68787 0.00019 0.00000 0.00284 0.00285 2.69072 R20 2.68938 0.00005 0.00000 0.00127 0.00128 2.69066 R21 2.59601 -0.00003 0.00000 -0.00111 -0.00112 2.59489 R22 2.04829 -0.00000 0.00000 0.00004 0.00004 2.04833 R23 2.65206 -0.00021 0.00000 0.00041 0.00039 2.65245 R24 2.04188 -0.00000 0.00000 -0.00001 -0.00001 2.04187 R25 2.65339 -0.00022 0.00000 -0.00095 -0.00096 2.65243 R26 2.68770 0.00010 0.00000 -0.00124 -0.00124 2.68647 R27 2.59634 0.00013 0.00000 0.00074 0.00074 2.59709 R28 2.04216 0.00001 0.00000 0.00003 0.00003 2.04219 R29 2.04208 -0.00045 0.00000 -0.00071 -0.00071 2.04137 R30 2.35413 -0.00007 0.00000 0.00036 0.00036 2.35449 R31 2.35392 -0.00005 0.00000 0.00041 0.00041 2.35433 R32 4.39763 0.00004 0.00000 -0.07432 -0.07432 4.32330 R33 2.61742 -0.00000 0.00000 0.00069 0.00069 2.61811 R34 2.04625 0.00003 0.00000 0.00107 0.00107 2.04732 R35 2.04756 -0.00001 0.00000 -0.00002 -0.00002 2.04754 R36 1.82380 -0.00000 0.00000 -0.00035 -0.00035 1.82346 A1 1.84758 0.00000 0.00000 0.00033 0.00033 1.84791 A2 1.94075 -0.00001 0.00000 0.00003 0.00003 1.94078 A3 1.94067 -0.00000 0.00000 0.00032 0.00032 1.94099 A4 1.91069 0.00000 0.00000 -0.00006 -0.00006 1.91063 A5 1.91051 0.00000 0.00000 -0.00017 -0.00017 1.91034 A6 1.91243 0.00000 0.00000 -0.00043 -0.00043 1.91199 A7 2.06412 -0.00001 0.00000 -0.00088 -0.00088 2.06324 A8 2.17566 0.00003 0.00000 -0.00007 -0.00006 2.17559 A9 2.02604 0.00002 0.00000 -0.00032 -0.00031 2.02572 A10 2.08149 -0.00004 0.00000 0.00040 0.00037 2.08186 A11 2.09108 0.00007 0.00000 0.00097 0.00096 2.09205 A12 2.11181 -0.00004 0.00000 -0.00003 -0.00003 2.11178 A13 2.08028 -0.00003 0.00000 -0.00094 -0.00094 2.07935 A14 2.12553 0.00008 0.00000 -0.00273 -0.00273 2.12280 A15 2.10033 -0.00007 0.00000 0.00158 0.00156 2.10190 A16 2.05682 -0.00000 0.00000 0.00139 0.00138 2.05820 A17 2.13603 0.00149 0.00000 0.01761 0.01752 2.15355 A18 2.04955 -0.00040 0.00000 0.00292 0.00284 2.05239 A19 2.09443 -0.00110 0.00000 -0.01864 -0.01876 2.07568 A20 2.18143 0.00174 0.00000 -0.01695 -0.01695 2.16448 A21 1.99459 -0.00052 0.00000 0.00805 0.00810 2.00270 A22 1.73233 -0.00042 0.00000 0.01796 0.01797 1.75030 A23 2.01315 -0.00095 0.00000 0.00671 0.00666 2.01981 A24 1.91849 -0.00038 0.00000 -0.00227 -0.00218 1.91631 A25 2.24164 0.00355 0.00000 0.00878 0.00874 2.25037 A26 2.03150 -0.00179 0.00000 -0.00069 -0.00073 2.03076 A27 2.00774 -0.00176 0.00000 -0.00699 -0.00704 2.00070 A28 2.08295 -0.00154 0.00000 -0.01154 -0.01164 2.07131 A29 2.16285 0.00213 0.00000 0.01785 0.01775 2.18060 A30 2.03573 -0.00057 0.00000 -0.00505 -0.00509 2.03063 A31 2.13145 0.00040 0.00000 0.00409 0.00412 2.13557 A32 2.07147 -0.00019 0.00000 -0.00226 -0.00228 2.06919 A33 2.08018 -0.00021 0.00000 -0.00184 -0.00185 2.07834 A34 2.08615 -0.00002 0.00000 -0.00033 -0.00033 2.08583 A35 2.11037 0.00000 0.00000 -0.00039 -0.00039 2.10998 A36 2.08666 0.00002 0.00000 0.00071 0.00072 2.08737 A37 2.09534 -0.00014 0.00000 -0.00219 -0.00220 2.09314 A38 2.09370 0.00007 0.00000 0.00131 0.00131 2.09501 A39 2.09401 0.00007 0.00000 0.00097 0.00096 2.09498 A40 2.09383 0.00014 0.00000 0.00241 0.00242 2.09624 A41 2.08306 -0.00006 0.00000 -0.00033 -0.00034 2.08272 A42 2.10615 -0.00008 0.00000 -0.00198 -0.00199 2.10416 A43 2.12301 0.00020 0.00000 0.00118 0.00120 2.12421 A44 2.08074 0.00035 0.00000 0.00793 0.00790 2.08863 A45 2.07894 -0.00053 0.00000 -0.00879 -0.00883 2.07011 A46 2.07843 -0.00000 0.00000 0.00021 0.00021 2.07864 A47 2.07859 0.00002 0.00000 0.00046 0.00046 2.07905 A48 2.12616 -0.00002 0.00000 -0.00067 -0.00067 2.12549 A49 2.12022 0.00028 0.00000 -0.00071 -0.00071 2.11950 A50 2.08530 -0.00017 0.00000 -0.00223 -0.00223 2.08307 A51 2.07756 -0.00010 0.00000 0.00301 0.00301 2.08057 A52 2.09847 0.00002 0.00000 -0.00080 -0.00081 2.09766 A53 2.07731 -0.00001 0.00000 0.00070 0.00071 2.07802 A54 2.10739 -0.00001 0.00000 0.00011 0.00012 2.10750 A55 1.60986 0.00003 0.00000 -0.01696 -0.01771 1.59215 A56 1.41586 0.00018 0.00000 0.02121 0.02194 1.43780 D1 3.13683 0.00005 0.00000 0.00778 0.00778 -3.13858 D2 -1.07274 0.00005 0.00000 0.00793 0.00793 -1.06481 D3 1.06347 0.00004 0.00000 0.00762 0.00762 1.07109 D4 0.00280 -0.00001 0.00000 -0.00635 -0.00634 -0.00354 D5 -3.14030 -0.00006 0.00000 -0.00201 -0.00201 3.14088 D6 3.13870 -0.00002 0.00000 -0.00513 -0.00511 3.13359 D7 -0.00830 0.00004 0.00000 -0.00511 -0.00514 -0.01343 D8 -0.00134 0.00003 0.00000 -0.00960 -0.00957 -0.01091 D9 3.13484 0.00010 0.00000 -0.00958 -0.00960 3.12524 D10 3.13897 0.00004 0.00000 0.00223 0.00225 3.14122 D11 -0.00740 0.00003 0.00000 0.00678 0.00676 -0.00064 D12 -0.00404 -0.00001 0.00000 0.00632 0.00634 0.00230 D13 3.13278 -0.00003 0.00000 0.01088 0.01085 -3.13956 D14 0.00757 0.00002 0.00000 -0.00037 -0.00041 0.00715 D15 3.11441 0.00024 0.00000 0.00803 0.00794 3.12235 D16 -3.12872 -0.00004 0.00000 -0.00039 -0.00039 -3.12910 D17 -0.02187 0.00018 0.00000 0.00801 0.00796 -0.01391 D18 -3.06394 0.00021 0.00000 -0.01130 -0.01157 -3.07550 D19 -0.00805 -0.00010 0.00000 0.01320 0.01324 0.00519 D20 0.11157 -0.00000 0.00000 -0.01950 -0.01972 0.09185 D21 -3.11572 -0.00031 0.00000 0.00500 0.00508 -3.11064 D22 -2.52694 -0.00030 0.00000 0.21353 0.21354 -2.31339 D23 1.09044 -0.00061 0.00000 0.21618 0.21619 1.30663 D24 -0.39114 -0.00010 0.00000 0.21636 0.21630 -0.17484 D25 0.70250 -0.00001 0.00000 0.18733 0.18737 0.88987 D26 -1.96331 -0.00033 0.00000 0.18998 0.19001 -1.77330 D27 2.83830 0.00018 0.00000 0.19015 0.19012 3.02842 D28 0.00252 0.00012 0.00000 -0.01653 -0.01653 -0.01400 D29 -3.12315 0.00006 0.00000 -0.02180 -0.02174 3.13829 D30 3.06055 -0.00005 0.00000 0.00920 0.00895 3.06950 D31 -0.06512 -0.00012 0.00000 0.00393 0.00373 -0.06139 D32 0.52412 -0.00080 0.00000 -0.06224 -0.06225 0.46186 D33 -2.69475 -0.00083 0.00000 -0.04424 -0.04423 -2.73898 D34 -3.09770 -0.00038 0.00000 -0.06468 -0.06465 3.12083 D35 -0.03338 -0.00040 0.00000 -0.04668 -0.04663 -0.08002 D36 -1.52743 -0.00117 0.00000 -0.07286 -0.07291 -1.60034 D37 1.53689 -0.00120 0.00000 -0.05486 -0.05488 1.48201 D38 3.12610 -0.00019 0.00000 0.09923 0.09914 -3.05795 D39 -0.84263 0.00142 0.00000 0.08917 0.08913 -0.75350 D40 -2.93094 -0.00079 0.00000 -0.03541 -0.03539 -2.96633 D41 0.27464 -0.00120 0.00000 -0.05946 -0.05951 0.21513 D42 0.28704 -0.00076 0.00000 -0.05343 -0.05337 0.23367 D43 -2.79056 -0.00117 0.00000 -0.07747 -0.07750 -2.86805 D44 -3.12381 -0.00025 0.00000 -0.01973 -0.01953 3.13985 D45 0.03173 -0.00030 0.00000 -0.01925 -0.01907 0.01266 D46 -0.04162 0.00023 0.00000 0.00345 0.00340 -0.03821 D47 3.11392 0.00018 0.00000 0.00393 0.00386 3.11778 D48 3.11464 0.00016 0.00000 0.01976 0.01994 3.13458 D49 0.00719 -0.00018 0.00000 0.00903 0.00912 0.01631 D50 0.03545 -0.00020 0.00000 -0.00344 -0.00343 0.03202 D51 -3.07200 -0.00054 0.00000 -0.01417 -0.01424 -3.08624 D52 0.01636 -0.00011 0.00000 -0.00192 -0.00188 0.01448 D53 -3.12311 -0.00007 0.00000 -0.00027 -0.00026 -3.12337 D54 -3.13925 -0.00006 0.00000 -0.00241 -0.00234 -3.14159 D55 0.00447 -0.00002 0.00000 -0.00075 -0.00072 0.00375 D56 0.01674 -0.00004 0.00000 0.00030 0.00028 0.01702 D57 3.14131 0.00006 0.00000 0.00609 0.00606 -3.13582 D58 -3.12695 -0.00008 0.00000 -0.00134 -0.00131 -3.12826 D59 -0.00238 0.00001 0.00000 0.00445 0.00447 0.00208 D60 -0.02263 0.00007 0.00000 -0.00026 -0.00029 -0.02292 D61 3.10087 0.00017 0.00000 0.00617 0.00617 3.10704 D62 3.13599 -0.00002 0.00000 -0.00606 -0.00607 3.12991 D63 -0.02370 0.00008 0.00000 0.00038 0.00039 -0.02331 D64 -0.01036 0.00000 0.00000 0.00540 0.00540 -0.00496 D65 3.13048 -0.00002 0.00000 0.00463 0.00463 3.13511 D66 3.11422 0.00009 0.00000 0.01115 0.01115 3.12538 D67 -0.02813 0.00007 0.00000 0.01039 0.01039 -0.01774 D68 -0.00445 0.00004 0.00000 0.00185 0.00188 -0.00257 D69 3.10304 0.00040 0.00000 0.01288 0.01290 3.11594 D70 -3.12770 -0.00006 0.00000 -0.00469 -0.00468 -3.13238 D71 -0.02022 0.00029 0.00000 0.00635 0.00634 -0.01387 D72 1.96872 -0.00029 0.00000 -0.09416 -0.09394 1.87478 D73 0.00345 -0.00007 0.00000 0.00704 0.00698 0.01043 D74 -3.13329 -0.00006 0.00000 0.00241 0.00240 -3.13089 D75 3.12919 -0.00000 0.00000 0.01224 0.01214 3.14133 D76 -0.00755 0.00001 0.00000 0.00761 0.00756 0.00001 Item Value Threshold Converged? Maximum Force 0.003552 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.540978 0.001800 NO RMS Displacement 0.147529 0.001200 NO Predicted change in Energy=-3.404387D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930043 0.124448 0.764330 2 8 0 -0.115883 -0.811483 1.469686 3 6 0 1.070006 -0.373568 1.989220 4 6 0 1.551174 0.930561 1.877631 5 6 0 2.773671 1.271733 2.456115 6 6 0 3.543580 0.335034 3.144392 7 6 0 4.814276 0.674232 3.846723 8 6 0 5.981757 -0.050407 3.722889 9 6 0 6.422664 -0.864286 2.633636 10 6 0 7.567301 -1.690877 2.817911 11 6 0 8.054710 -2.503490 1.824104 12 6 0 7.422825 -2.518066 0.570847 13 6 0 6.314002 -1.690142 0.335987 14 6 0 5.829676 -0.885477 1.339329 15 1 0 4.990245 -0.240187 1.125111 16 1 0 5.854750 -1.685231 -0.642245 17 7 0 7.913764 -3.360340 -0.463827 18 8 0 8.909753 -4.075228 -0.241774 19 8 0 7.335635 -3.364979 -1.567412 20 1 0 8.915459 -3.133855 1.995152 21 1 0 8.060636 -1.685091 3.783050 22 1 0 6.694702 0.040959 4.537339 23 1 0 4.687625 1.204541 4.781045 24 6 0 3.048178 -0.975498 3.232157 25 6 0 1.830890 -1.326925 2.671651 26 1 0 1.454520 -2.339579 2.754564 27 1 0 3.624805 -1.727088 3.757858 28 1 0 3.163527 2.274779 2.360105 29 1 0 0.992595 1.686304 1.342982 30 1 0 -1.810977 -0.428052 0.446156 31 1 0 -1.232787 0.951489 1.411589 32 1 0 -0.410604 0.517957 -0.113072 33 8 0 5.128563 2.716574 3.121729 34 1 0 5.981331 2.766730 3.570464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427007 0.000000 3 C 2.397618 1.366754 0.000000 4 C 2.836494 2.445448 1.394535 0.000000 5 C 4.230355 3.696263 2.414018 1.394827 0.000000 6 C 5.071720 4.184592 2.820480 2.434957 1.394234 7 C 6.542217 5.671342 4.309032 3.819798 2.540642 8 C 7.520414 6.545027 5.218749 4.898708 3.693857 9 C 7.650765 6.641549 5.413596 5.246373 4.231931 10 C 8.928463 7.849992 6.681083 6.629468 5.646843 11 C 9.420985 8.351472 7.304103 7.354696 6.522355 12 C 8.763032 7.781546 6.853391 6.933758 6.287404 13 C 7.480134 6.587923 5.653851 5.650600 5.079526 14 C 6.858891 5.947449 4.831032 4.679033 3.903836 15 H 5.942469 5.149530 4.016560 3.710007 2.995109 16 H 7.161481 6.393133 5.615945 5.631422 5.276033 17 N 9.584626 8.643517 7.859725 8.023516 7.510175 18 O 10.745749 9.749012 8.952165 9.148688 8.574387 19 O 9.270089 8.442122 7.801043 7.986237 7.648489 20 H 10.443437 9.339950 8.316872 8.412252 7.572533 21 H 9.655019 8.542266 7.335313 7.269480 6.201254 22 H 8.507603 7.518060 6.188857 5.858439 4.606601 23 H 6.989906 6.172774 4.834447 4.282779 3.012147 24 C 4.808981 3.625533 2.412546 2.776476 2.393249 25 C 3.656105 2.345277 1.397693 2.409347 2.772782 26 H 3.964669 2.540110 2.144482 3.387059 3.856269 27 H 5.756391 4.479600 3.389262 3.859831 3.378149 28 H 4.891599 4.590467 3.396193 2.153923 1.080420 29 H 2.543771 2.735639 2.160253 1.081207 2.140833 30 H 1.087445 2.016923 3.268651 3.898591 5.286607 31 H 1.092975 2.087802 2.718876 2.822777 4.152746 32 H 1.092932 2.087915 2.721516 2.825192 4.160349 33 O 6.998797 6.533043 5.225270 4.187521 2.841852 34 H 7.913478 7.375155 6.040110 5.085616 3.710239 6 7 8 9 10 6 C 0.000000 7 C 1.490970 0.000000 8 C 2.535336 1.379655 0.000000 9 C 3.160437 2.534863 1.429430 0.000000 10 C 4.516773 3.772445 2.454400 1.423869 0.000000 11 C 5.490963 4.968835 3.730970 2.450695 1.373157 12 C 5.460024 5.265611 4.254573 2.826731 2.398836 13 C 4.434378 4.490514 3.777595 2.443980 2.780415 14 C 3.158186 3.122620 2.530184 1.423838 2.419548 15 H 2.549748 2.876509 2.787035 2.171859 3.407534 16 H 4.874587 5.176919 4.662958 3.424598 3.860769 17 N 6.765615 6.668241 5.675994 4.248287 3.698236 18 O 7.727377 7.486395 6.363247 4.976319 4.104751 19 O 7.090196 7.210086 6.388010 4.973509 4.699718 20 H 6.497002 5.894875 4.593402 3.431128 2.139311 21 H 4.989246 4.013640 2.645288 2.162828 1.083930 22 H 3.457796 2.100949 1.086263 2.125455 2.591741 23 H 2.177961 1.081769 2.090303 3.449894 4.530991 24 C 1.403788 2.493672 3.114883 3.428958 4.594109 25 C 2.432879 3.779685 4.468143 4.615178 5.749806 26 H 3.416093 4.643687 5.164672 5.183972 6.147432 27 H 2.152972 2.681245 2.892698 3.136290 4.053157 28 H 2.126536 2.738021 3.899499 4.533268 5.943840 29 H 3.402724 4.679557 5.794123 6.136525 7.537077 30 H 6.044341 7.528138 8.462051 8.530429 9.755617 31 H 5.118232 6.524854 7.641697 7.962183 9.295235 32 H 5.126411 6.557725 7.476624 7.493233 8.781604 33 O 2.860842 2.189876 2.957282 3.838683 5.046323 34 H 3.469483 2.411822 2.821257 3.775804 4.790813 11 12 13 14 15 11 C 0.000000 12 C 1.403618 0.000000 13 C 2.430245 1.403605 0.000000 14 C 2.793519 2.407080 1.374319 0.000000 15 H 3.873251 3.378370 2.115991 1.080247 0.000000 16 H 3.404739 2.150364 1.080682 2.137024 2.441120 17 N 2.447179 1.421618 2.447142 3.704017 4.561474 18 O 2.733004 2.301317 3.572166 4.707576 5.651412 19 O 3.572340 2.301525 2.733449 4.106700 4.744982 20 H 1.080512 2.153090 3.406570 3.873934 4.953543 21 H 2.123036 3.379186 3.864324 3.404164 4.310416 22 H 3.960491 4.776174 4.559935 3.440032 3.824594 23 H 5.816379 6.250191 5.548228 4.185435 3.942673 24 C 5.420584 5.347862 4.423135 3.365655 2.958370 25 C 6.390507 6.091136 5.068090 4.237954 3.681618 26 H 6.667468 6.357763 5.466795 4.822790 4.423112 27 H 4.895534 5.020721 4.352280 3.379208 3.317628 28 H 6.858777 6.656908 5.453728 4.258821 3.344722 29 H 8.225529 7.721450 6.382147 5.478269 4.442977 30 H 10.175361 9.468201 8.223156 7.706269 6.837609 31 H 9.917895 9.362921 8.067785 7.297811 6.342577 32 H 9.194744 8.428985 7.092085 6.558978 5.592588 33 O 6.123336 6.258762 5.346473 4.079618 3.570442 34 H 5.926541 6.245372 5.516903 4.282473 4.000445 16 17 18 19 20 16 H 0.000000 17 N 2.660332 0.000000 18 O 3.899424 1.245940 0.000000 19 O 2.422913 1.245856 2.177067 0.000000 20 H 4.292122 2.664820 2.426943 3.903989 0.000000 21 H 4.944609 4.567712 4.757411 5.654652 2.454836 22 H 5.523888 6.169815 6.685011 7.019915 4.633997 23 H 6.255001 7.665168 8.422057 8.258049 6.667643 24 C 4.836482 6.559093 7.485625 6.864967 6.372886 25 C 5.225106 7.139143 8.133358 7.240548 7.342600 26 H 5.597187 7.288472 8.220160 7.370104 7.541432 27 H 4.933083 6.235808 7.031464 6.694135 5.751273 28 H 5.651413 7.892650 8.950502 8.039823 7.903875 29 H 6.240908 8.754186 9.919078 8.615104 9.296830 30 H 7.844010 10.197891 11.345008 9.815320 11.170372 31 H 7.836052 10.284379 11.439957 10.046103 10.955249 32 H 6.662486 9.190175 10.391485 8.786154 10.235027 33 O 5.837014 7.585674 8.469896 7.990276 7.059553 34 H 6.130489 7.586224 8.361890 8.113555 6.775516 21 22 23 24 25 21 H 0.000000 22 H 2.326795 0.000000 23 H 4.552271 2.332740 0.000000 24 C 5.092321 4.004225 3.136783 0.000000 25 C 6.338235 5.385960 4.361055 1.385446 0.000000 26 H 6.717656 6.025343 5.207723 2.151409 1.083512 27 H 4.436101 3.627374 3.281912 1.083396 2.134973 28 H 6.456548 4.711634 3.054379 3.367207 3.852954 29 H 8.202282 6.739814 5.070070 3.857408 3.398184 30 H 10.495892 9.450097 7.980504 5.627868 4.361651 31 H 9.947013 8.569974 6.816783 5.035316 4.020577 32 H 9.580974 8.505246 7.100402 5.038267 4.022755 33 O 5.330014 3.408176 2.287794 4.239292 5.237090 34 H 4.918069 2.978854 2.362121 4.766771 5.898478 26 27 28 29 30 26 H 0.000000 27 H 2.468174 0.000000 28 H 4.936457 4.263969 0.000000 29 H 4.291116 4.940790 2.468559 0.000000 30 H 4.432399 6.496353 5.976135 3.624199 0.000000 31 H 4.456044 6.022952 4.688107 2.344565 1.780309 32 H 4.457301 6.025682 4.688010 2.335401 1.780088 33 O 6.260838 4.734140 2.153281 4.618617 8.074936 34 H 6.872562 5.077670 3.105963 5.569245 8.982651 31 32 33 34 31 H 0.000000 32 H 1.785644 0.000000 33 O 6.819595 6.780872 0.000000 34 H 7.745924 7.712474 0.964932 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.180199 -2.514205 0.468154 2 8 0 4.222580 -2.210060 -0.545163 3 6 0 3.459188 -1.086176 -0.396383 4 6 0 3.543351 -0.207669 0.683372 5 6 0 2.720228 0.917458 0.729171 6 6 0 1.797966 1.190216 -0.280247 7 6 0 0.957353 2.421190 -0.312908 8 6 0 -0.401880 2.421540 -0.549405 9 6 0 -1.356319 1.385620 -0.306121 10 6 0 -2.672166 1.532089 -0.830045 11 6 0 -3.647243 0.583371 -0.643715 12 6 0 -3.356508 -0.569639 0.102062 13 6 0 -2.082553 -0.735139 0.667532 14 6 0 -1.111463 0.216980 0.469534 15 1 0 -0.147102 0.076966 0.935730 16 1 0 -1.879085 -1.611142 1.266776 17 7 0 -4.355489 -1.562324 0.296000 18 8 0 -5.485666 -1.389410 -0.199143 19 8 0 -4.076850 -2.582276 0.954949 20 1 0 -4.633498 0.711081 -1.066206 21 1 0 -2.904253 2.419797 -1.407120 22 1 0 -0.825517 3.348056 -0.926324 23 1 0 1.484012 3.321709 -0.599126 24 6 0 1.718790 0.285317 -1.350531 25 6 0 2.536873 -0.830941 -1.415077 26 1 0 2.473168 -1.516882 -2.251392 27 1 0 1.009691 0.467969 -2.149008 28 1 0 2.765267 1.594570 1.569884 29 1 0 4.236251 -0.386394 1.493900 30 1 0 5.668412 -3.432388 0.150152 31 1 0 5.924303 -1.718952 0.560221 32 1 0 4.695714 -2.675381 1.434486 33 8 0 1.363034 3.224746 1.683408 34 1 0 0.721369 3.933190 1.551242 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5021093 0.1679116 0.1384585 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1427.4824230934 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.46D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.09D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999936 -0.011095 0.001075 0.001819 Ang= -1.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 21194892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1237. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1851 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1237. Iteration 1 A^-1*A deviation from orthogonality is 5.11D-14 for 1264 1226. Error on total polarization charges = 0.02528 SCF Done: E(RB3LYP) = -935.940903031 A.U. after 15 cycles NFock= 15 Conv=0.68D-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 -0.000052301 0.000044351 0.000006440 2 8 0.000166115 -0.000028681 0.000005138 3 6 -0.000094191 0.000060952 -0.000219277 4 6 0.000146414 -0.000017801 -0.000130183 5 6 -0.000623545 -0.000163652 0.000522205 6 6 0.000126442 0.002136069 -0.000806774 7 6 0.000109151 -0.000367802 -0.001651285 8 6 0.000667922 -0.000664365 0.000275453 9 6 0.000746185 0.000164010 0.000234383 10 6 0.000294072 -0.000090932 0.000055982 11 6 -0.000046158 0.000017759 0.000198147 12 6 0.000085905 -0.000083430 -0.000218629 13 6 0.000037005 -0.000089107 0.000107342 14 6 -0.000238617 0.000074322 -0.000221132 15 1 0.000060428 -0.000188906 0.000555119 16 1 -0.000013366 0.000021189 -0.000001561 17 7 -0.000086787 0.000231509 0.000201654 18 8 0.000208180 -0.000083481 0.000093398 19 8 -0.000116986 0.000024847 -0.000216698 20 1 0.000027360 0.000015643 -0.000016272 21 1 0.000018579 0.000013778 -0.000011051 22 1 -0.000040354 0.000278881 0.000065181 23 1 -0.000344132 -0.000832570 0.000238016 24 6 -0.000654330 0.000102359 0.000581391 25 6 0.000283945 -0.000118996 0.000116513 26 1 -0.000004665 -0.000020837 -0.000057155 27 1 -0.000266251 -0.000049487 0.000017064 28 1 -0.000610944 0.000072182 0.000471225 29 1 -0.000050706 0.000003660 0.000086315 30 1 0.000000192 -0.000006729 0.000005576 31 1 -0.000000193 -0.000008961 -0.000015296 32 1 0.000003860 -0.000005631 -0.000021181 33 8 -0.000046846 -0.000356858 0.000349434 34 1 0.000308616 -0.000083284 -0.000599479 ------------------------------------------------------------------- Cartesian Forces: Max 0.002136069 RMS 0.000379259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003567880 RMS 0.000522007 Search for a saddle point. Step number 33 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 23 24 28 29 30 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 --- -0.01355 0.00135 0.00190 0.00392 0.00619 Eigenvalues --- 0.01111 0.01276 0.01446 0.01571 0.01696 Eigenvalues --- 0.01734 0.01754 0.01803 0.01872 0.01999 Eigenvalues --- 0.02051 0.02296 0.02334 0.02367 0.02454 Eigenvalues --- 0.02536 0.02598 0.02762 0.02815 0.02955 Eigenvalues --- 0.03083 0.03312 0.03918 0.06394 0.08512 Eigenvalues --- 0.08521 0.08557 0.09788 0.10873 0.10923 Eigenvalues --- 0.11052 0.11252 0.11364 0.11478 0.11742 Eigenvalues --- 0.11893 0.12429 0.12565 0.12758 0.14771 Eigenvalues --- 0.17227 0.17598 0.17670 0.18272 0.18283 Eigenvalues --- 0.18653 0.19112 0.19686 0.19978 0.21877 Eigenvalues --- 0.21984 0.23363 0.24778 0.25944 0.26915 Eigenvalues --- 0.27834 0.31582 0.32068 0.32229 0.32882 Eigenvalues --- 0.33080 0.33834 0.34167 0.34757 0.35205 Eigenvalues --- 0.35291 0.35455 0.35511 0.35591 0.35865 Eigenvalues --- 0.36171 0.36508 0.36801 0.37162 0.38509 Eigenvalues --- 0.39258 0.40274 0.40759 0.42722 0.43693 Eigenvalues --- 0.44128 0.44826 0.46095 0.46511 0.48497 Eigenvalues --- 0.48571 0.51857 0.51886 0.52129 0.64429 Eigenvalues --- 2.76266 Eigenvectors required to have negative eigenvalues: R16 R32 D41 D35 D23 1 0.81106 0.28498 0.17155 0.16174 -0.15406 D36 D40 D26 D32 D27 1 -0.15025 0.13959 -0.13596 -0.12592 0.10885 RFO step: Lambda0=7.487175232D-05 Lambda=-2.55576466D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06691498 RMS(Int)= 0.00100806 Iteration 2 RMS(Cart)= 0.00183068 RMS(Int)= 0.00002053 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00002052 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69665 0.00006 0.00000 0.00037 0.00037 2.69702 R2 2.05497 0.00000 0.00000 -0.00003 -0.00003 2.05495 R3 2.06542 -0.00002 0.00000 -0.00010 -0.00010 2.06532 R4 2.06534 0.00002 0.00000 -0.00002 -0.00002 2.06532 R5 2.58279 -0.00009 0.00000 -0.00089 -0.00089 2.58191 R6 2.63529 -0.00014 0.00000 0.00079 0.00079 2.63608 R7 2.64126 -0.00005 0.00000 -0.00008 -0.00008 2.64117 R8 2.63584 -0.00001 0.00000 -0.00159 -0.00158 2.63426 R9 2.04319 -0.00001 0.00000 -0.00002 -0.00002 2.04317 R10 2.63472 0.00029 0.00000 0.00297 0.00298 2.63770 R11 2.04170 -0.00019 0.00000 0.00010 0.00010 2.04180 R12 2.81753 0.00068 0.00000 -0.00407 -0.00407 2.81346 R13 2.65277 0.00040 0.00000 0.00041 0.00041 2.65319 R14 2.60717 0.00145 0.00000 -0.00425 -0.00425 2.60292 R15 2.04425 -0.00038 0.00000 -0.00108 -0.00108 2.04317 R16 4.13827 -0.00092 0.00000 0.05420 0.05421 4.19248 R17 2.70123 -0.00032 0.00000 0.00262 0.00262 2.70385 R18 2.05274 0.00005 0.00000 -0.00004 -0.00004 2.05270 R19 2.69072 0.00018 0.00000 -0.00217 -0.00217 2.68856 R20 2.69066 -0.00039 0.00000 -0.00323 -0.00323 2.68744 R21 2.59489 -0.00017 0.00000 0.00089 0.00089 2.59578 R22 2.04833 0.00000 0.00000 -0.00011 -0.00011 2.04822 R23 2.65245 0.00011 0.00000 -0.00066 -0.00067 2.65179 R24 2.04187 0.00001 0.00000 -0.00002 -0.00002 2.04185 R25 2.65243 0.00013 0.00000 -0.00060 -0.00060 2.65183 R26 2.68647 -0.00016 0.00000 0.00288 0.00288 2.68934 R27 2.59709 0.00005 0.00000 0.00071 0.00071 2.59779 R28 2.04219 0.00000 0.00000 -0.00003 -0.00003 2.04217 R29 2.04137 -0.00027 0.00000 -0.00015 -0.00015 2.04122 R30 2.35449 0.00024 0.00000 -0.00125 -0.00125 2.35324 R31 2.35433 0.00024 0.00000 -0.00129 -0.00129 2.35304 R32 4.32330 0.00072 0.00000 0.02599 0.02598 4.34928 R33 2.61811 -0.00022 0.00000 -0.00044 -0.00044 2.61767 R34 2.04732 -0.00010 0.00000 -0.00052 -0.00052 2.04681 R35 2.04754 0.00001 0.00000 0.00003 0.00003 2.04757 R36 1.82346 -0.00001 0.00000 -0.00010 -0.00010 1.82335 A1 1.84791 -0.00002 0.00000 -0.00023 -0.00023 1.84768 A2 1.94078 0.00003 0.00000 -0.00000 -0.00000 1.94078 A3 1.94099 -0.00001 0.00000 -0.00016 -0.00016 1.94083 A4 1.91063 -0.00000 0.00000 0.00012 0.00012 1.91076 A5 1.91034 -0.00001 0.00000 -0.00000 -0.00000 1.91034 A6 1.91199 0.00001 0.00000 0.00026 0.00026 1.91226 A7 2.06324 0.00011 0.00000 0.00060 0.00060 2.06384 A8 2.17559 0.00013 0.00000 0.00017 0.00018 2.17577 A9 2.02572 -0.00004 0.00000 0.00013 0.00013 2.02586 A10 2.08186 -0.00008 0.00000 -0.00030 -0.00031 2.08156 A11 2.09205 0.00009 0.00000 -0.00023 -0.00024 2.09181 A12 2.11178 -0.00006 0.00000 -0.00032 -0.00032 2.11146 A13 2.07935 -0.00003 0.00000 0.00055 0.00055 2.07989 A14 2.12280 0.00021 0.00000 0.00123 0.00123 2.12402 A15 2.10190 -0.00038 0.00000 -0.00167 -0.00168 2.10022 A16 2.05820 0.00018 0.00000 0.00023 0.00022 2.05842 A17 2.15355 0.00093 0.00000 -0.00950 -0.00954 2.14401 A18 2.05239 -0.00056 0.00000 -0.00185 -0.00188 2.05051 A19 2.07568 -0.00039 0.00000 0.01051 0.01046 2.08614 A20 2.16448 0.00357 0.00000 0.01016 0.01014 2.17462 A21 2.00270 -0.00161 0.00000 -0.00436 -0.00442 1.99827 A22 1.75030 -0.00114 0.00000 -0.00207 -0.00206 1.74824 A23 2.01981 -0.00174 0.00000 0.00042 0.00040 2.02021 A24 1.91631 -0.00101 0.00000 -0.00364 -0.00363 1.91268 A25 2.25037 0.00244 0.00000 -0.00769 -0.00770 2.24268 A26 2.03076 -0.00148 0.00000 0.00058 0.00057 2.03133 A27 2.00070 -0.00097 0.00000 0.00675 0.00675 2.00745 A28 2.07131 -0.00012 0.00000 0.00571 0.00566 2.07697 A29 2.18060 -0.00009 0.00000 -0.01048 -0.01051 2.17009 A30 2.03063 0.00021 0.00000 0.00426 0.00424 2.03488 A31 2.13557 -0.00009 0.00000 -0.00285 -0.00284 2.13273 A32 2.06919 0.00005 0.00000 0.00169 0.00168 2.07087 A33 2.07834 0.00005 0.00000 0.00115 0.00114 2.07948 A34 2.08583 -0.00004 0.00000 -0.00056 -0.00056 2.08526 A35 2.10998 0.00002 0.00000 0.00052 0.00052 2.11050 A36 2.08737 0.00002 0.00000 0.00005 0.00005 2.08742 A37 2.09314 0.00002 0.00000 0.00211 0.00211 2.09525 A38 2.09501 -0.00010 0.00000 -0.00125 -0.00124 2.09377 A39 2.09498 0.00008 0.00000 -0.00090 -0.00090 2.09408 A40 2.09624 -0.00002 0.00000 -0.00165 -0.00165 2.09460 A41 2.08272 0.00003 0.00000 0.00053 0.00053 2.08326 A42 2.10416 -0.00001 0.00000 0.00109 0.00109 2.10525 A43 2.12421 -0.00008 0.00000 -0.00143 -0.00142 2.12279 A44 2.08863 -0.00042 0.00000 -0.00430 -0.00431 2.08433 A45 2.07011 0.00050 0.00000 0.00562 0.00561 2.07573 A46 2.07864 -0.00010 0.00000 -0.00075 -0.00075 2.07790 A47 2.07905 0.00003 0.00000 -0.00047 -0.00047 2.07858 A48 2.12549 0.00007 0.00000 0.00122 0.00122 2.12671 A49 2.11950 0.00031 0.00000 0.00067 0.00067 2.12017 A50 2.08307 0.00007 0.00000 0.00154 0.00154 2.08461 A51 2.08057 -0.00037 0.00000 -0.00223 -0.00223 2.07834 A52 2.09766 0.00004 0.00000 0.00062 0.00061 2.09827 A53 2.07802 -0.00005 0.00000 -0.00052 -0.00052 2.07750 A54 2.10750 0.00001 0.00000 -0.00010 -0.00010 2.10741 A55 1.59215 0.00014 0.00000 0.00495 0.00495 1.59710 A56 1.43780 0.00032 0.00000 0.03117 0.03116 1.46895 D1 -3.13858 0.00001 0.00000 0.00014 0.00014 -3.13843 D2 -1.06481 0.00001 0.00000 0.00015 0.00015 -1.06466 D3 1.07109 0.00003 0.00000 0.00037 0.00037 1.07146 D4 -0.00354 0.00010 0.00000 -0.00168 -0.00168 -0.00522 D5 3.14088 -0.00003 0.00000 -0.00372 -0.00372 3.13716 D6 3.13359 0.00006 0.00000 0.00356 0.00357 3.13716 D7 -0.01343 0.00014 0.00000 0.00235 0.00234 -0.01109 D8 -0.01091 0.00019 0.00000 0.00567 0.00567 -0.00524 D9 3.12524 0.00027 0.00000 0.00446 0.00445 3.12970 D10 3.14122 -0.00004 0.00000 -0.00110 -0.00109 3.14013 D11 -0.00064 -0.00001 0.00000 -0.00434 -0.00435 -0.00499 D12 0.00230 -0.00016 0.00000 -0.00303 -0.00302 -0.00073 D13 -3.13956 -0.00013 0.00000 -0.00627 -0.00628 3.13734 D14 0.00715 0.00013 0.00000 0.00030 0.00028 0.00744 D15 3.12235 0.00026 0.00000 -0.00875 -0.00878 3.11357 D16 -3.12910 0.00006 0.00000 0.00148 0.00148 -3.12762 D17 -0.01391 0.00019 0.00000 -0.00756 -0.00758 -0.02148 D18 -3.07550 -0.00008 0.00000 0.00733 0.00724 -3.06826 D19 0.00519 -0.00047 0.00000 -0.00864 -0.00863 -0.00344 D20 0.09185 -0.00020 0.00000 0.01619 0.01612 0.10797 D21 -3.11064 -0.00059 0.00000 0.00021 0.00025 -3.11039 D22 -2.31339 -0.00057 0.00000 -0.08492 -0.08493 -2.39832 D23 1.30663 -0.00047 0.00000 -0.09916 -0.09915 1.20747 D24 -0.17484 -0.00068 0.00000 -0.08523 -0.08524 -0.26008 D25 0.88987 -0.00017 0.00000 -0.06832 -0.06832 0.82155 D26 -1.77330 -0.00007 0.00000 -0.08256 -0.08255 -1.85585 D27 3.02842 -0.00029 0.00000 -0.06863 -0.06863 2.95978 D28 -0.01400 0.00050 0.00000 0.01133 0.01133 -0.00267 D29 3.13829 0.00029 0.00000 0.01322 0.01324 -3.13165 D30 3.06950 0.00018 0.00000 -0.00461 -0.00470 3.06480 D31 -0.06139 -0.00003 0.00000 -0.00272 -0.00279 -0.06418 D32 0.46186 0.00006 0.00000 0.01606 0.01605 0.47791 D33 -2.73898 -0.00020 0.00000 0.00852 0.00851 -2.73047 D34 3.12083 0.00001 0.00000 0.02929 0.02930 -3.13306 D35 -0.08002 -0.00025 0.00000 0.02175 0.02176 -0.05825 D36 -1.60034 -0.00010 0.00000 0.01469 0.01469 -1.58565 D37 1.48201 -0.00035 0.00000 0.00714 0.00715 1.48916 D38 -3.05795 -0.00107 0.00000 0.05133 0.05136 -3.00659 D39 -0.75350 0.00192 0.00000 0.06017 0.06017 -0.69333 D40 -2.96633 -0.00055 0.00000 0.03610 0.03612 -2.93022 D41 0.21513 -0.00053 0.00000 0.05179 0.05176 0.26689 D42 0.23367 -0.00028 0.00000 0.04370 0.04373 0.27740 D43 -2.86805 -0.00026 0.00000 0.05939 0.05937 -2.80868 D44 3.13985 0.00012 0.00000 0.01049 0.01057 -3.13276 D45 0.01266 0.00003 0.00000 0.01161 0.01168 0.02433 D46 -0.03821 0.00009 0.00000 -0.00419 -0.00422 -0.04243 D47 3.11778 0.00000 0.00000 -0.00308 -0.00311 3.11467 D48 3.13458 -0.00010 0.00000 -0.01282 -0.01276 3.12182 D49 0.01631 -0.00018 0.00000 -0.00763 -0.00760 0.00872 D50 0.03202 -0.00007 0.00000 0.00250 0.00250 0.03453 D51 -3.08624 -0.00015 0.00000 0.00768 0.00766 -3.07858 D52 0.01448 -0.00003 0.00000 0.00356 0.00357 0.01805 D53 -3.12337 -0.00009 0.00000 0.00190 0.00190 -3.12147 D54 -3.14159 0.00006 0.00000 0.00244 0.00247 -3.13912 D55 0.00375 0.00001 0.00000 0.00078 0.00079 0.00454 D56 0.01702 -0.00007 0.00000 -0.00117 -0.00117 0.01585 D57 -3.13582 -0.00007 0.00000 -0.00440 -0.00440 -3.14022 D58 -3.12826 -0.00001 0.00000 0.00047 0.00048 -3.12778 D59 0.00208 -0.00001 0.00000 -0.00275 -0.00275 -0.00067 D60 -0.02292 0.00009 0.00000 -0.00048 -0.00049 -0.02341 D61 3.10704 0.00005 0.00000 -0.00292 -0.00292 3.10411 D62 3.12991 0.00009 0.00000 0.00275 0.00274 3.13266 D63 -0.02331 0.00005 0.00000 0.00031 0.00031 -0.02300 D64 -0.00496 -0.00003 0.00000 0.00980 0.00980 0.00484 D65 3.13511 0.00001 0.00000 0.01038 0.01038 -3.13769 D66 3.12538 -0.00003 0.00000 0.00659 0.00659 3.13197 D67 -0.01774 0.00001 0.00000 0.00717 0.00717 -0.01057 D68 -0.00257 -0.00001 0.00000 -0.00022 -0.00021 -0.00277 D69 3.11594 0.00005 0.00000 -0.00548 -0.00547 3.11047 D70 -3.13238 0.00002 0.00000 0.00226 0.00226 -3.13012 D71 -0.01387 0.00009 0.00000 -0.00300 -0.00300 -0.01688 D72 1.87478 -0.00024 0.00000 -0.04870 -0.04867 1.82610 D73 0.01043 -0.00020 0.00000 -0.00565 -0.00567 0.00476 D74 -3.13089 -0.00022 0.00000 -0.00235 -0.00236 -3.13325 D75 3.14133 0.00002 0.00000 -0.00751 -0.00754 3.13379 D76 0.00001 -0.00000 0.00000 -0.00422 -0.00423 -0.00422 Item Value Threshold Converged? Maximum Force 0.003568 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.270486 0.001800 NO RMS Displacement 0.067388 0.001200 NO Predicted change in Energy=-9.810495D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973901 0.131370 0.815371 2 8 0 -0.125684 -0.817299 1.461479 3 6 0 1.059268 -0.377390 1.980236 4 6 0 1.510608 0.941184 1.920660 5 6 0 2.737008 1.281160 2.489487 6 6 0 3.542872 0.330251 3.117689 7 6 0 4.812421 0.679870 3.812376 8 6 0 5.980291 -0.044391 3.718705 9 6 0 6.430424 -0.873193 2.642739 10 6 0 7.542282 -1.735185 2.854592 11 6 0 8.035167 -2.550614 1.865151 12 6 0 7.444566 -2.526495 0.592453 13 6 0 6.371477 -1.660530 0.332068 14 6 0 5.879957 -0.854839 1.331594 15 1 0 5.072765 -0.173952 1.104461 16 1 0 5.947694 -1.625751 -0.661431 17 7 0 7.945819 -3.368204 -0.439825 18 8 0 8.905358 -4.122457 -0.192630 19 8 0 7.412231 -3.330650 -1.564252 20 1 0 8.869311 -3.210932 2.054016 21 1 0 8.004003 -1.756457 3.834970 22 1 0 6.683593 0.065450 4.539209 23 1 0 4.683177 1.246881 4.723850 24 6 0 3.071217 -0.991423 3.161880 25 6 0 1.851494 -1.343035 2.607394 26 1 0 1.495448 -2.365285 2.655016 27 1 0 3.666826 -1.753177 3.649872 28 1 0 3.106092 2.294608 2.425269 29 1 0 0.925332 1.708211 1.432698 30 1 0 -1.847876 -0.426322 0.487265 31 1 0 -1.282972 0.919979 1.506056 32 1 0 -0.479943 0.577138 -0.051676 33 8 0 5.140902 2.726430 3.021349 34 1 0 6.015099 2.770542 3.427329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427200 0.000000 3 C 2.397816 1.366286 0.000000 4 C 2.837296 2.445519 1.394954 0.000000 5 C 4.230310 3.695312 2.413491 1.393988 0.000000 6 C 5.073604 4.185475 2.821851 2.436435 1.395809 7 C 6.539450 5.670371 4.308212 3.814294 2.533560 8 C 7.537972 6.555561 5.229688 4.917559 3.713078 9 C 7.692363 6.661910 5.434524 5.293198 4.278557 10 C 8.953648 7.847355 6.681136 6.664553 5.685271 11 C 9.458244 8.352653 7.307484 7.400379 6.568317 12 C 8.830885 7.809305 6.878709 7.000057 6.344926 13 C 7.576217 6.648286 5.708106 5.737647 5.149502 14 C 6.943663 6.007162 4.887508 4.760662 3.972574 15 H 6.061267 5.250259 4.112971 3.820820 3.080813 16 H 7.292248 6.484308 5.695043 5.739693 5.356018 17 N 9.663536 8.675899 7.888362 8.096583 7.571603 18 O 10.803280 9.758067 8.961474 9.208083 8.627942 19 O 9.379520 8.502479 7.851451 8.076035 7.717468 20 H 10.468717 9.326870 8.308500 8.450347 7.614045 21 H 9.658396 8.520990 7.319236 7.287388 6.227253 22 H 8.515193 7.524487 6.194956 5.863743 4.610298 23 H 6.965852 6.166769 4.826840 4.244586 2.963296 24 C 4.809339 3.625169 2.412728 2.776886 2.393416 25 C 3.656238 2.344942 1.397648 2.409453 2.772081 26 H 3.964248 2.539460 2.144133 3.387070 3.855572 27 H 5.755194 4.477506 3.388190 3.859927 3.379092 28 H 4.890573 4.588815 3.395161 2.152197 1.080474 29 H 2.544524 2.735629 2.160433 1.081196 2.140408 30 H 1.087431 2.016904 3.268461 3.899245 5.286355 31 H 1.092920 2.087927 2.719210 2.824259 4.154254 32 H 1.092920 2.087964 2.721940 2.825762 4.159559 33 O 6.999392 6.536676 5.232337 4.192571 2.854889 34 H 7.914144 7.378779 6.046803 5.089896 3.720711 6 7 8 9 10 6 C 0.000000 7 C 1.488818 0.000000 8 C 2.538226 1.377407 0.000000 9 C 3.164145 2.529424 1.430816 0.000000 10 C 4.508938 3.768551 2.458717 1.422723 0.000000 11 C 5.481693 4.961230 3.733542 2.448180 1.373629 12 C 5.455367 5.251368 4.251869 2.822334 2.398540 13 C 4.441160 4.474446 3.772829 2.441839 2.781993 14 C 3.171205 3.106323 2.522933 1.422130 2.420302 15 H 2.578348 2.851244 2.770318 2.167597 3.405720 16 H 4.887828 5.159426 4.656968 3.422998 3.862267 17 N 6.761687 6.654795 5.674892 4.245433 3.699024 18 O 7.716287 7.473590 6.362797 4.972156 4.103975 19 O 7.091876 7.193845 6.384323 4.970092 4.699852 20 H 6.484006 5.889696 4.598326 3.429255 2.140037 21 H 4.977000 4.015271 2.653318 2.162804 1.083872 22 H 3.457596 2.099305 1.086244 2.131137 2.611047 23 H 2.172616 1.081199 2.088111 3.446535 4.534459 24 C 1.404006 2.499631 3.109604 3.401141 4.542910 25 C 2.433319 3.783016 4.468607 4.603107 5.709637 26 H 3.416420 4.649168 5.160601 5.155626 6.082850 27 H 2.153893 2.694163 2.876945 3.070206 3.956256 28 H 2.128126 2.728187 3.924909 4.597112 6.008604 29 H 3.404334 4.672239 5.818080 6.199507 7.593602 30 H 6.045800 7.525927 8.477516 8.565980 9.772023 31 H 5.121905 6.521547 7.653811 8.000250 9.314159 32 H 5.127267 6.553668 7.505777 7.557546 8.840211 33 O 2.881780 2.218565 2.977973 3.842329 5.069560 34 H 3.487522 2.442459 2.830187 3.750317 4.791856 11 12 13 14 15 11 C 0.000000 12 C 1.403265 0.000000 13 C 2.431143 1.403288 0.000000 14 C 2.793791 2.405986 1.374694 0.000000 15 H 3.873371 3.379653 2.119708 1.080165 0.000000 16 H 3.405368 2.150393 1.080667 2.137999 2.447774 17 N 2.447315 1.423140 2.447554 3.704418 4.565360 18 O 2.731737 2.301600 3.571687 4.706766 5.653487 19 O 3.571737 2.301974 2.732855 4.106510 4.749724 20 H 1.080502 2.152793 3.407055 3.874185 4.953652 21 H 2.124110 3.379326 3.865833 3.404612 4.307222 22 H 3.977579 4.782692 4.558120 3.432428 3.801260 23 H 5.816268 6.239558 5.530926 4.166162 3.907751 24 C 5.362218 5.299489 4.398551 3.355238 2.984531 25 C 6.344051 6.061602 5.070321 4.253765 3.741944 26 H 6.589853 6.298585 5.446873 4.822532 4.472511 27 H 4.785765 4.921093 4.281536 3.328570 3.309039 28 H 6.934385 6.739778 5.539616 4.336988 3.421421 29 H 8.299058 7.819154 6.497715 5.579225 4.566341 30 H 10.202242 9.527396 8.312949 7.785623 6.952689 31 H 9.949959 9.427766 8.162590 7.381597 6.461683 32 H 9.271686 8.534945 7.217782 6.664257 5.721306 33 O 6.128683 6.228934 5.290743 4.028270 3.477257 34 H 5.902184 6.175637 5.416830 4.189720 3.867008 16 17 18 19 20 16 H 0.000000 17 N 2.660405 0.000000 18 O 3.898858 1.245279 0.000000 19 O 2.422114 1.245175 2.176633 0.000000 20 H 4.292121 2.663985 2.424788 3.902471 0.000000 21 H 4.946020 4.568915 4.757306 5.655075 2.456837 22 H 5.518004 6.178509 6.698142 7.022581 4.657062 23 H 6.233159 7.655546 8.415960 8.242679 6.672618 24 C 4.826406 6.510231 7.422487 6.830279 6.306463 25 C 5.248237 7.108280 8.082223 7.230148 7.283201 26 H 5.600734 7.224346 8.130407 7.330926 7.446488 27 H 4.879132 6.135448 6.915240 6.610868 5.633619 28 H 5.742093 7.981175 9.036792 8.130353 7.978940 29 H 6.381598 8.863609 10.015948 8.743666 9.364337 30 H 7.970511 10.267942 11.391037 9.919346 11.183329 31 H 7.966258 10.360770 11.494076 10.153876 10.974221 32 H 6.821952 9.311812 10.497140 8.935609 10.304948 33 O 5.758061 7.549294 8.450328 7.929369 7.077360 34 H 6.004156 7.507780 8.304886 8.005773 6.768348 21 22 23 24 25 21 H 0.000000 22 H 2.357707 0.000000 23 H 4.564870 2.330566 0.000000 24 C 5.036934 4.007902 3.169885 0.000000 25 C 6.287386 5.391188 4.382405 1.385210 0.000000 26 H 6.642609 6.031211 5.243036 2.151152 1.083528 27 H 4.341127 3.633072 3.344659 1.083123 2.133168 28 H 6.510600 4.715549 2.977986 3.367760 3.852224 29 H 8.239079 6.745861 5.016563 3.857838 3.398204 30 H 10.489800 9.457592 7.962594 5.627644 4.361267 31 H 9.941582 8.567170 6.786457 5.035293 4.019833 32 H 9.619201 8.523749 7.064843 5.039649 4.024092 33 O 5.381041 3.429957 2.301540 4.257437 5.249010 34 H 4.961414 3.000114 2.403440 4.784275 5.910111 26 27 28 29 30 26 H 0.000000 27 H 2.465623 0.000000 28 H 4.935743 4.265986 0.000000 29 H 4.290975 4.940937 2.466733 0.000000 30 H 4.431313 6.494194 5.975041 3.625018 0.000000 31 H 4.453390 6.020150 4.690250 2.345911 1.780330 32 H 4.459394 6.027231 4.684507 2.336127 1.780065 33 O 6.272885 4.757607 2.163847 4.618616 8.074927 34 H 6.884797 5.101759 3.113352 5.568917 8.982778 31 32 33 34 31 H 0.000000 32 H 1.785756 0.000000 33 O 6.842919 6.756984 0.000000 34 H 7.770310 7.687657 0.964876 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.250942 -2.464311 0.446350 2 8 0 4.240960 -2.211528 -0.529835 3 6 0 3.474547 -1.088919 -0.391645 4 6 0 3.601483 -0.164306 0.645117 5 6 0 2.767561 0.952012 0.685253 6 6 0 1.790627 1.173001 -0.286883 7 6 0 0.948143 2.400054 -0.320638 8 6 0 -0.405857 2.412387 -0.573189 9 6 0 -1.366433 1.379948 -0.331121 10 6 0 -2.664367 1.497800 -0.901752 11 6 0 -3.639699 0.551048 -0.703648 12 6 0 -3.366168 -0.563651 0.103680 13 6 0 -2.111027 -0.695938 0.717143 14 6 0 -1.138829 0.252635 0.505429 15 1 0 -0.189026 0.148887 1.009282 16 1 0 -1.924077 -1.540783 1.364544 17 7 0 -4.368499 -1.551670 0.314573 18 8 0 -5.479650 -1.411744 -0.229929 19 8 0 -4.109698 -2.532051 1.037303 20 1 0 -4.612882 0.652072 -1.162118 21 1 0 -2.882194 2.357795 -1.524437 22 1 0 -0.817492 3.342769 -0.953809 23 1 0 1.482474 3.303662 -0.579428 24 6 0 1.677317 0.227277 -1.318387 25 6 0 2.503482 -0.883124 -1.375566 26 1 0 2.410820 -1.601593 -2.181326 27 1 0 0.935983 0.372396 -2.094608 28 1 0 2.841620 1.659500 1.498517 29 1 0 4.335801 -0.301886 1.426676 30 1 0 5.731839 -3.391366 0.143342 31 1 0 5.990581 -1.659963 0.467182 32 1 0 4.816585 -2.587955 1.441599 33 8 0 1.332422 3.195028 1.714645 34 1 0 0.656865 3.875043 1.604244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5069847 0.1662406 0.1380501 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1426.5325323647 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.45D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.05D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999983 0.005700 -0.000439 -0.000984 Ang= 0.66 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= 21003948. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 73. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2460 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1889 694. Error on total polarization charges = 0.02534 SCF Done: E(RB3LYP) = -935.941071289 A.U. after 15 cycles NFock= 15 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 0.000012358 0.000000038 -0.000017704 2 8 0.000021047 -0.000023313 -0.000022200 3 6 -0.000005063 0.000104360 -0.000024926 4 6 -0.000060814 -0.000155207 -0.000162994 5 6 -0.000128166 -0.000540420 0.000126250 6 6 -0.000384479 0.002918774 -0.001299178 7 6 0.000028404 -0.001889409 0.000018568 8 6 -0.000382229 -0.000399952 0.000315897 9 6 0.001604064 0.000610825 0.000358617 10 6 -0.000086877 0.000031436 -0.000000380 11 6 -0.000039034 -0.000064771 -0.000068120 12 6 0.000051432 0.000009064 0.000048766 13 6 -0.000103232 0.000041509 0.000014468 14 6 -0.000003780 -0.000598241 -0.000115298 15 1 -0.000241097 -0.000403054 0.000098238 16 1 0.000013899 0.000027759 -0.000006468 17 7 0.000028410 0.000034584 0.000010343 18 8 0.000084770 -0.000000241 -0.000013010 19 8 -0.000064445 -0.000028989 -0.000031244 20 1 0.000025717 0.000038248 -0.000018456 21 1 0.000008879 0.000024200 -0.000000313 22 1 0.000112481 -0.000145374 -0.000062474 23 1 -0.000063515 -0.000383036 0.000355537 24 6 -0.000008621 0.000061223 0.000396102 25 6 -0.000058534 -0.000062977 0.000085678 26 1 0.000023463 -0.000010265 -0.000032398 27 1 0.000036020 -0.000017305 -0.000014683 28 1 -0.000497678 0.000088972 0.000740924 29 1 -0.000024233 0.000015160 0.000039518 30 1 -0.000006277 0.000002742 0.000008392 31 1 0.000003682 0.000003802 -0.000002669 32 1 -0.000002217 0.000000518 -0.000000646 33 8 -0.000081006 0.001090836 -0.000441431 34 1 0.000186671 -0.000381496 -0.000282705 ------------------------------------------------------------------- Cartesian Forces: Max 0.002918774 RMS 0.000458139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002997253 RMS 0.000492675 Search for a saddle point. Step number 34 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 23 24 25 27 28 29 30 32 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 --- -0.01333 0.00051 0.00185 0.00369 0.00617 Eigenvalues --- 0.01273 0.01282 0.01446 0.01576 0.01696 Eigenvalues --- 0.01736 0.01758 0.01804 0.01875 0.02001 Eigenvalues --- 0.02071 0.02293 0.02333 0.02365 0.02461 Eigenvalues --- 0.02538 0.02599 0.02757 0.02815 0.02954 Eigenvalues --- 0.03084 0.03309 0.03933 0.06384 0.08350 Eigenvalues --- 0.08520 0.08557 0.09766 0.10873 0.10922 Eigenvalues --- 0.11046 0.11252 0.11370 0.11500 0.11762 Eigenvalues --- 0.11943 0.12428 0.12559 0.12758 0.14747 Eigenvalues --- 0.17235 0.17601 0.17667 0.18272 0.18291 Eigenvalues --- 0.18660 0.19114 0.19696 0.19980 0.21876 Eigenvalues --- 0.21983 0.23297 0.24770 0.25948 0.26931 Eigenvalues --- 0.27844 0.31587 0.32068 0.32235 0.32882 Eigenvalues --- 0.33079 0.33833 0.34167 0.34760 0.35206 Eigenvalues --- 0.35300 0.35453 0.35512 0.35590 0.35865 Eigenvalues --- 0.36175 0.36509 0.36806 0.37163 0.38515 Eigenvalues --- 0.39282 0.40272 0.40759 0.42730 0.43693 Eigenvalues --- 0.44129 0.44819 0.46095 0.46512 0.48497 Eigenvalues --- 0.48575 0.51856 0.51886 0.52129 0.64429 Eigenvalues --- 2.74120 Eigenvectors required to have negative eigenvalues: R16 R32 D41 D23 D35 1 0.80839 0.27949 0.17685 -0.16416 0.15883 D36 D40 D26 D32 D43 1 -0.15469 0.14424 -0.14255 -0.12967 0.10758 RFO step: Lambda0=2.083323316D-08 Lambda=-2.85108347D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14077552 RMS(Int)= 0.00571452 Iteration 2 RMS(Cart)= 0.01542577 RMS(Int)= 0.00005487 Iteration 3 RMS(Cart)= 0.00015072 RMS(Int)= 0.00002525 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69702 0.00001 0.00000 0.00032 0.00032 2.69734 R2 2.05495 0.00000 0.00000 -0.00003 -0.00003 2.05491 R3 2.06532 -0.00000 0.00000 -0.00005 -0.00005 2.06527 R4 2.06532 0.00000 0.00000 -0.00010 -0.00010 2.06522 R5 2.58191 -0.00000 0.00000 -0.00071 -0.00071 2.58119 R6 2.63608 -0.00013 0.00000 0.00052 0.00051 2.63659 R7 2.64117 -0.00005 0.00000 0.00076 0.00076 2.64193 R8 2.63426 0.00016 0.00000 -0.00127 -0.00127 2.63298 R9 2.04317 0.00001 0.00000 -0.00002 -0.00002 2.04315 R10 2.63770 -0.00019 0.00000 -0.00060 -0.00060 2.63710 R11 2.04180 -0.00013 0.00000 0.00001 0.00001 2.04181 R12 2.81346 0.00046 0.00000 -0.00696 -0.00696 2.80650 R13 2.65319 0.00008 0.00000 0.00079 0.00079 2.65398 R14 2.60292 0.00126 0.00000 0.00418 0.00418 2.60710 R15 2.04317 -0.00016 0.00000 -0.00014 -0.00013 2.04304 R16 4.19248 0.00020 0.00000 -0.00937 -0.00936 4.18312 R17 2.70385 0.00033 0.00000 -0.00029 -0.00029 2.70356 R18 2.05270 0.00001 0.00000 0.00024 0.00024 2.05295 R19 2.68856 -0.00002 0.00000 -0.00184 -0.00184 2.68671 R20 2.68744 0.00015 0.00000 0.00316 0.00317 2.69060 R21 2.59578 0.00004 0.00000 0.00071 0.00071 2.59649 R22 2.04822 0.00001 0.00000 0.00013 0.00013 2.04835 R23 2.65179 -0.00011 0.00000 -0.00023 -0.00023 2.65155 R24 2.04185 -0.00001 0.00000 0.00003 0.00003 2.04188 R25 2.65183 0.00000 0.00000 0.00188 0.00188 2.65371 R26 2.68934 0.00003 0.00000 -0.00123 -0.00123 2.68811 R27 2.59779 -0.00005 0.00000 -0.00169 -0.00169 2.59611 R28 2.04217 -0.00000 0.00000 -0.00005 -0.00005 2.04211 R29 2.04122 -0.00010 0.00000 0.00116 0.00116 2.04238 R30 2.35324 0.00007 0.00000 0.00070 0.00070 2.35393 R31 2.35304 0.00005 0.00000 0.00070 0.00070 2.35374 R32 4.34928 0.00083 0.00000 0.01551 0.01550 4.36478 R33 2.61767 0.00002 0.00000 -0.00053 -0.00053 2.61714 R34 2.04681 0.00002 0.00000 -0.00080 -0.00080 2.04601 R35 2.04757 0.00000 0.00000 -0.00001 -0.00001 2.04756 R36 1.82335 0.00003 0.00000 0.00013 0.00013 1.82348 A1 1.84768 0.00000 0.00000 -0.00006 -0.00006 1.84761 A2 1.94078 0.00001 0.00000 -0.00004 -0.00004 1.94074 A3 1.94083 -0.00000 0.00000 -0.00012 -0.00012 1.94071 A4 1.91076 -0.00000 0.00000 0.00002 0.00002 1.91078 A5 1.91034 -0.00000 0.00000 0.00010 0.00010 1.91043 A6 1.91226 -0.00000 0.00000 0.00010 0.00010 1.91236 A7 2.06384 -0.00001 0.00000 0.00025 0.00025 2.06410 A8 2.17577 0.00004 0.00000 -0.00044 -0.00044 2.17533 A9 2.02586 0.00003 0.00000 0.00019 0.00019 2.02605 A10 2.08156 -0.00007 0.00000 0.00025 0.00025 2.08180 A11 2.09181 0.00005 0.00000 -0.00090 -0.00090 2.09091 A12 2.11146 -0.00002 0.00000 0.00027 0.00027 2.11173 A13 2.07989 -0.00003 0.00000 0.00062 0.00062 2.08051 A14 2.12402 0.00011 0.00000 0.00130 0.00131 2.12533 A15 2.10022 -0.00012 0.00000 -0.00024 -0.00025 2.09997 A16 2.05842 0.00003 0.00000 -0.00115 -0.00116 2.05727 A17 2.14401 0.00132 0.00000 -0.01584 -0.01586 2.12815 A18 2.05051 -0.00023 0.00000 -0.00033 -0.00034 2.05017 A19 2.08614 -0.00110 0.00000 0.01528 0.01524 2.10138 A20 2.17462 0.00261 0.00000 0.00093 0.00093 2.17555 A21 1.99827 -0.00092 0.00000 -0.00075 -0.00074 1.99753 A22 1.74824 -0.00124 0.00000 -0.01102 -0.01102 1.73722 A23 2.02021 -0.00140 0.00000 -0.00344 -0.00349 2.01672 A24 1.91268 -0.00036 0.00000 0.00717 0.00716 1.91985 A25 2.24268 0.00300 0.00000 -0.00567 -0.00575 2.23692 A26 2.03133 -0.00135 0.00000 0.00484 0.00475 2.03608 A27 2.00745 -0.00165 0.00000 -0.00051 -0.00059 2.00686 A28 2.07697 -0.00057 0.00000 0.00788 0.00785 2.08482 A29 2.17009 0.00083 0.00000 -0.00944 -0.00947 2.16062 A30 2.03488 -0.00025 0.00000 0.00095 0.00094 2.03582 A31 2.13273 0.00015 0.00000 -0.00131 -0.00130 2.13143 A32 2.07087 -0.00009 0.00000 0.00038 0.00038 2.07125 A33 2.07948 -0.00006 0.00000 0.00094 0.00094 2.08041 A34 2.08526 0.00002 0.00000 0.00088 0.00088 2.08614 A35 2.11050 -0.00001 0.00000 -0.00014 -0.00014 2.11036 A36 2.08742 -0.00001 0.00000 -0.00074 -0.00074 2.08668 A37 2.09525 -0.00005 0.00000 0.00027 0.00027 2.09552 A38 2.09377 0.00001 0.00000 -0.00014 -0.00014 2.09363 A39 2.09408 0.00004 0.00000 -0.00018 -0.00018 2.09390 A40 2.09460 0.00000 0.00000 -0.00092 -0.00092 2.09368 A41 2.08326 0.00001 0.00000 -0.00018 -0.00018 2.08307 A42 2.10525 -0.00001 0.00000 0.00107 0.00106 2.10631 A43 2.12279 0.00014 0.00000 -0.00004 -0.00004 2.12275 A44 2.08433 -0.00002 0.00000 -0.00111 -0.00112 2.08321 A45 2.07573 -0.00011 0.00000 0.00094 0.00093 2.07666 A46 2.07790 0.00001 0.00000 0.00064 0.00064 2.07853 A47 2.07858 -0.00002 0.00000 0.00008 0.00008 2.07866 A48 2.12671 0.00000 0.00000 -0.00072 -0.00072 2.12599 A49 2.12017 0.00019 0.00000 -0.00031 -0.00031 2.11986 A50 2.08461 -0.00011 0.00000 0.00026 0.00025 2.08486 A51 2.07834 -0.00008 0.00000 -0.00003 -0.00005 2.07829 A52 2.09827 -0.00004 0.00000 -0.00001 -0.00000 2.09827 A53 2.07750 0.00003 0.00000 -0.00016 -0.00016 2.07734 A54 2.10741 0.00002 0.00000 0.00016 0.00016 2.10757 A55 1.59710 -0.00022 0.00000 -0.00219 -0.00220 1.59489 A56 1.46895 -0.00013 0.00000 -0.00627 -0.00624 1.46272 D1 -3.13843 0.00001 0.00000 0.00261 0.00261 -3.13582 D2 -1.06466 0.00001 0.00000 0.00258 0.00258 -1.06208 D3 1.07146 0.00001 0.00000 0.00260 0.00260 1.07406 D4 -0.00522 0.00009 0.00000 -0.00174 -0.00174 -0.00696 D5 3.13716 0.00001 0.00000 -0.00278 -0.00278 3.13437 D6 3.13716 0.00003 0.00000 0.00158 0.00159 3.13875 D7 -0.01109 0.00014 0.00000 -0.00108 -0.00109 -0.01218 D8 -0.00524 0.00011 0.00000 0.00266 0.00267 -0.00257 D9 3.12970 0.00022 0.00000 -0.00001 -0.00002 3.12968 D10 3.14013 -0.00004 0.00000 -0.00151 -0.00150 3.13863 D11 -0.00499 0.00001 0.00000 -0.00276 -0.00277 -0.00776 D12 -0.00073 -0.00012 0.00000 -0.00249 -0.00248 -0.00321 D13 3.13734 -0.00006 0.00000 -0.00374 -0.00375 3.13359 D14 0.00744 0.00009 0.00000 -0.00177 -0.00179 0.00564 D15 3.11357 0.00040 0.00000 -0.00480 -0.00484 3.10873 D16 -3.12762 -0.00001 0.00000 0.00085 0.00085 -3.12677 D17 -0.02148 0.00030 0.00000 -0.00218 -0.00221 -0.02369 D18 -3.06826 0.00001 0.00000 0.01343 0.01331 -3.05495 D19 -0.00344 -0.00028 0.00000 0.00065 0.00066 -0.00278 D20 0.10797 -0.00029 0.00000 0.01637 0.01628 0.12425 D21 -3.11039 -0.00058 0.00000 0.00360 0.00363 -3.10677 D22 -2.39832 -0.00055 0.00000 -0.22140 -0.22141 -2.61972 D23 1.20747 -0.00077 0.00000 -0.21253 -0.21253 0.99494 D24 -0.26008 -0.00050 0.00000 -0.22118 -0.22119 -0.48127 D25 0.82155 -0.00030 0.00000 -0.20768 -0.20768 0.61386 D26 -1.85585 -0.00051 0.00000 -0.19881 -0.19880 -2.05465 D27 2.95978 -0.00025 0.00000 -0.20746 -0.20746 2.75232 D28 -0.00267 0.00028 0.00000 -0.00048 -0.00047 -0.00314 D29 -3.13165 0.00011 0.00000 0.00694 0.00697 -3.12469 D30 3.06480 0.00011 0.00000 -0.01421 -0.01432 3.05047 D31 -0.06418 -0.00006 0.00000 -0.00680 -0.00689 -0.07107 D32 0.47791 -0.00042 0.00000 0.07134 0.07134 0.54925 D33 -2.73047 -0.00057 0.00000 0.04555 0.04553 -2.68493 D34 -3.13306 -0.00007 0.00000 0.06302 0.06304 -3.07002 D35 -0.05825 -0.00022 0.00000 0.03724 0.03723 -0.02102 D36 -1.58565 -0.00030 0.00000 0.07951 0.07952 -1.50613 D37 1.48916 -0.00045 0.00000 0.05373 0.05372 1.54288 D38 -3.00659 -0.00069 0.00000 -0.00819 -0.00820 -3.01479 D39 -0.69333 0.00144 0.00000 -0.01012 -0.01016 -0.70349 D40 -2.93022 -0.00073 0.00000 0.02543 0.02546 -2.90476 D41 0.26689 -0.00095 0.00000 0.03888 0.03890 0.30579 D42 0.27740 -0.00059 0.00000 0.05074 0.05072 0.32812 D43 -2.80868 -0.00081 0.00000 0.06419 0.06417 -2.74452 D44 -3.13276 -0.00002 0.00000 0.00851 0.00857 -3.12419 D45 0.02433 -0.00014 0.00000 0.00747 0.00753 0.03186 D46 -0.04243 0.00022 0.00000 -0.00426 -0.00427 -0.04670 D47 3.11467 0.00010 0.00000 -0.00530 -0.00532 3.10934 D48 3.12182 0.00003 0.00000 -0.00985 -0.00978 3.11204 D49 0.00872 -0.00013 0.00000 -0.00167 -0.00163 0.00709 D50 0.03453 -0.00017 0.00000 0.00310 0.00310 0.03762 D51 -3.07858 -0.00034 0.00000 0.01127 0.01126 -3.06733 D52 0.01805 -0.00011 0.00000 0.00244 0.00245 0.02050 D53 -3.12147 -0.00012 0.00000 0.00048 0.00048 -3.12099 D54 -3.13912 0.00001 0.00000 0.00348 0.00350 -3.13562 D55 0.00454 -0.00000 0.00000 0.00152 0.00153 0.00607 D56 0.01585 -0.00005 0.00000 0.00073 0.00072 0.01657 D57 -3.14022 -0.00001 0.00000 -0.00307 -0.00307 3.13989 D58 -3.12778 -0.00004 0.00000 0.00266 0.00266 -3.12512 D59 -0.00067 -0.00000 0.00000 -0.00114 -0.00113 -0.00180 D60 -0.02341 0.00010 0.00000 -0.00186 -0.00187 -0.02528 D61 3.10411 0.00009 0.00000 -0.00474 -0.00474 3.09938 D62 3.13266 0.00006 0.00000 0.00193 0.00193 3.13459 D63 -0.02300 0.00006 0.00000 -0.00095 -0.00094 -0.02394 D64 0.00484 -0.00008 0.00000 0.01120 0.01120 0.01604 D65 -3.13769 -0.00008 0.00000 0.01145 0.01145 -3.12624 D66 3.13197 -0.00004 0.00000 0.00741 0.00741 3.13938 D67 -0.01057 -0.00004 0.00000 0.00767 0.00767 -0.00290 D68 -0.00277 0.00002 0.00000 -0.00011 -0.00010 -0.00287 D69 3.11047 0.00018 0.00000 -0.00828 -0.00826 3.10221 D70 -3.13012 0.00002 0.00000 0.00282 0.00282 -3.12730 D71 -0.01688 0.00018 0.00000 -0.00535 -0.00534 -0.02222 D72 1.82610 -0.00016 0.00000 0.00815 0.00811 1.83421 D73 0.00476 -0.00008 0.00000 0.00141 0.00139 0.00615 D74 -3.13325 -0.00014 0.00000 0.00269 0.00269 -3.13056 D75 3.13379 0.00008 0.00000 -0.00597 -0.00601 3.12778 D76 -0.00422 0.00002 0.00000 -0.00470 -0.00472 -0.00894 Item Value Threshold Converged? Maximum Force 0.002997 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.615610 0.001800 NO RMS Displacement 0.152794 0.001200 NO Predicted change in Energy=-1.856601D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070893 0.147431 0.943997 2 8 0 -0.137032 -0.816489 1.429951 3 6 0 1.045880 -0.368412 1.945369 4 6 0 1.417760 0.973888 2.026525 5 6 0 2.650894 1.318790 2.575842 6 6 0 3.540967 0.353179 3.047823 7 6 0 4.807412 0.719502 3.731598 8 6 0 5.960824 -0.036963 3.704267 9 6 0 6.436516 -0.886118 2.655719 10 6 0 7.490034 -1.802860 2.922273 11 6 0 8.002433 -2.629313 1.951548 12 6 0 7.494916 -2.559341 0.645279 13 6 0 6.484466 -1.635959 0.331650 14 6 0 5.971614 -0.821004 1.311528 15 1 0 5.220643 -0.090740 1.045366 16 1 0 6.129599 -1.564574 -0.686563 17 7 0 8.020140 -3.409243 -0.367280 18 8 0 8.917792 -4.220624 -0.071441 19 8 0 7.569338 -3.322203 -1.525119 20 1 0 8.790546 -3.332228 2.180246 21 1 0 7.889878 -1.857457 3.928290 22 1 0 6.639278 0.078166 4.544893 23 1 0 4.680041 1.344139 4.604778 24 6 0 3.147668 -0.991728 2.953195 25 6 0 1.922533 -1.350436 2.416167 26 1 0 1.626381 -2.391074 2.357992 27 1 0 3.806742 -1.766509 3.324105 28 1 0 2.960346 2.353260 2.615147 29 1 0 0.766035 1.755248 1.660879 30 1 0 -1.928393 -0.420900 0.591630 31 1 0 -1.386333 0.827773 1.739016 32 1 0 -0.649988 0.722632 0.115538 33 8 0 5.172951 2.691425 2.794596 34 1 0 6.041340 2.754231 3.210616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427371 0.000000 3 C 2.397825 1.365909 0.000000 4 C 2.836951 2.445144 1.395224 0.000000 5 C 4.229267 3.693916 2.412513 1.393315 0.000000 6 C 5.073230 4.184891 2.821624 2.436459 1.395493 7 C 6.530884 5.666072 4.303870 3.802857 2.519025 8 C 7.556331 6.554695 5.230704 4.947329 3.750606 9 C 7.769131 6.687218 5.461829 5.389194 4.381658 10 C 9.000370 7.834033 6.673762 6.736853 5.769054 11 C 9.542049 8.355194 7.314734 7.506436 6.679537 12 C 8.988266 7.867647 6.934008 7.164033 6.498578 13 C 7.787098 6.761807 5.812830 5.946042 5.335093 14 C 7.118275 6.109795 4.986928 4.946760 4.147817 15 H 6.296858 5.420267 4.279691 4.069155 3.306469 16 H 7.578705 6.656570 5.848254 6.000505 5.573012 17 N 9.849683 8.745963 7.952063 8.278500 7.735959 18 O 10.949193 9.789389 8.993001 9.361351 8.773096 19 O 9.632678 8.625496 7.957681 8.301355 7.908716 20 H 10.530162 9.305564 8.295735 8.539568 7.712573 21 H 9.655101 8.470926 7.279391 7.315841 6.274122 22 H 8.509876 7.511435 6.184098 5.865896 4.617739 23 H 6.921464 6.160522 4.817927 4.174560 2.869610 24 C 4.809450 3.624946 2.412830 2.777578 2.393255 25 C 3.656704 2.345107 1.398049 2.410206 2.771421 26 H 3.964678 2.539725 2.144388 3.387677 3.854890 27 H 5.754945 4.477020 3.387912 3.860145 3.378602 28 H 4.889715 4.587564 3.394302 2.151445 1.080478 29 H 2.544268 2.735451 2.160829 1.081188 2.140174 30 H 1.087414 2.016990 3.268281 3.898859 5.285214 31 H 1.092896 2.088030 2.718289 2.822578 4.152177 32 H 1.092869 2.087989 2.722981 2.826762 4.159847 33 O 6.991581 6.508735 5.207351 4.200158 2.879713 34 H 7.906758 7.354800 6.025477 5.094034 3.736114 6 7 8 9 10 6 C 0.000000 7 C 1.485134 0.000000 8 C 2.537487 1.379618 0.000000 9 C 3.173926 2.527748 1.430664 0.000000 10 C 4.501044 3.770116 2.463409 1.421748 0.000000 11 C 5.477386 4.958961 3.736371 2.446770 1.374003 12 C 5.467056 5.243935 4.251263 2.821658 2.399373 13 C 4.471964 4.463223 3.769023 2.442511 2.783945 14 C 3.209591 3.096008 2.517943 1.423806 2.421598 15 H 2.651077 2.836035 2.760528 2.168919 3.406504 16 H 4.931981 5.146390 4.652039 3.424230 3.864099 17 N 6.773607 6.645973 5.673672 4.244120 3.699006 18 O 7.717495 7.467474 6.364169 4.971224 4.104437 19 O 7.116742 7.183084 6.381740 4.969629 4.700425 20 H 6.472480 5.889700 4.603122 3.427972 2.140305 21 H 4.957334 4.022562 2.661885 2.162221 1.083940 22 H 3.452011 2.104399 1.086373 2.130712 2.625822 23 H 2.168778 1.081129 2.087767 3.443557 4.542079 24 C 1.404426 2.507781 3.064234 3.303962 4.417582 25 C 2.433233 3.786493 4.437591 4.544119 5.608734 26 H 3.416494 4.656333 5.112895 5.048854 5.920036 27 H 2.154076 2.710653 2.788534 2.852637 3.705325 28 H 2.127123 2.706895 3.987759 4.751734 6.155139 29 H 3.404359 4.657614 5.862874 6.334104 7.711252 30 H 6.045327 7.518709 8.489739 8.628359 9.800432 31 H 5.120205 6.507271 7.654456 8.060690 9.333284 32 H 5.128245 6.546687 7.560344 7.697995 8.973061 33 O 2.862671 2.213610 2.982003 3.796668 5.058039 34 H 3.470362 2.436005 2.835654 3.703540 4.790504 11 12 13 14 15 11 C 0.000000 12 C 1.403142 0.000000 13 C 2.432086 1.404281 0.000000 14 C 2.793533 2.405442 1.373801 0.000000 15 H 3.873483 3.380293 2.119986 1.080780 0.000000 16 H 3.405995 2.151152 1.080640 2.137808 2.449075 17 N 2.446542 1.422488 2.447720 3.703220 4.565656 18 O 2.731783 2.301766 3.572681 4.706377 5.654389 19 O 3.571398 2.301766 2.732757 4.105519 4.750381 20 H 1.080516 2.152240 3.407733 3.873925 4.953726 21 H 2.125074 3.380354 3.867824 3.406085 4.307825 22 H 3.989245 4.784930 4.551221 3.421832 3.779914 23 H 5.819471 6.232039 5.513308 4.147470 3.875635 24 C 5.220510 5.165506 4.292057 3.270915 2.957839 25 C 6.230295 5.970674 5.023741 4.230317 3.787276 26 H 6.393433 6.115669 5.317636 4.737220 4.464666 27 H 4.498018 4.626805 4.017716 3.103404 3.162273 28 H 7.119623 6.969674 5.792034 4.565426 3.680529 29 H 8.466068 8.057602 6.779940 5.818692 4.861076 30 H 10.263906 9.663051 8.504126 7.942823 7.171024 31 H 10.007273 9.567934 8.366608 7.552522 6.706485 32 H 9.458903 8.797240 7.517319 6.903537 5.999205 33 O 6.084977 6.130385 5.149022 3.895447 3.286719 34 H 5.866317 6.076831 5.268640 4.048913 3.668202 16 17 18 19 20 16 H 0.000000 17 N 2.660619 0.000000 18 O 3.899615 1.245648 0.000000 19 O 2.421836 1.245548 2.176848 0.000000 20 H 4.292299 2.662583 2.423949 3.901433 0.000000 21 H 4.947851 4.569128 4.758047 5.655784 2.458009 22 H 5.506950 6.180474 6.706844 7.019443 4.674430 23 H 6.209680 7.646717 8.413807 8.227906 6.681543 24 C 4.740032 6.372670 7.271074 6.711005 6.157716 25 C 5.231844 7.011924 7.959888 7.162962 7.152116 26 H 5.498308 7.024524 7.900258 7.159909 7.227906 27 H 4.639171 5.837605 6.608726 6.331848 5.347728 28 H 6.024523 8.228173 9.269567 8.402113 8.155069 29 H 6.730492 9.132767 10.254907 9.067306 9.515510 30 H 8.238507 10.431827 11.511616 10.154068 11.220302 31 H 8.252029 10.529507 11.616327 10.396197 11.003142 32 H 7.199825 9.616477 10.770940 9.306437 10.479914 33 O 5.580965 7.437882 8.367462 7.782438 7.053284 34 H 5.817892 7.396310 8.227665 7.853981 6.757572 21 22 23 24 25 21 H 0.000000 22 H 2.385548 0.000000 23 H 4.583766 2.333428 0.000000 24 C 4.918216 3.983656 3.245330 0.000000 25 C 6.176795 5.368432 4.433351 1.384929 0.000000 26 H 6.479350 6.000735 5.322096 2.150989 1.083521 27 H 4.128597 3.593941 3.475472 1.082699 2.132536 28 H 6.614739 4.736509 2.816790 3.367241 3.851495 29 H 8.303127 6.754637 4.914773 3.858514 3.399003 30 H 10.468784 9.448933 7.930455 5.627542 4.361491 31 H 9.902094 8.534945 6.729050 5.034081 4.018920 32 H 9.701713 8.553825 6.996339 5.041182 4.025962 33 O 5.418420 3.470270 2.309740 4.206249 5.200487 34 H 5.019942 3.049451 2.405241 4.740443 5.868902 26 27 28 29 30 26 H 0.000000 27 H 2.465244 0.000000 28 H 4.935007 4.265150 0.000000 29 H 4.291637 4.941153 2.466423 0.000000 30 H 4.431482 6.493755 5.974140 3.624756 0.000000 31 H 4.452027 6.017543 4.689172 2.344996 1.780311 32 H 4.461572 6.029359 4.684176 2.336557 1.780070 33 O 6.212936 4.692555 2.245480 4.645713 8.060317 34 H 6.833227 5.044144 3.163524 5.588245 8.969793 31 32 33 34 31 H 0.000000 32 H 1.785760 0.000000 33 O 6.900120 6.705231 0.000000 34 H 7.813268 7.647272 0.964943 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.405572 -2.357321 0.370599 2 8 0 4.270393 -2.221622 -0.484002 3 6 0 3.501981 -1.098608 -0.365299 4 6 0 3.740636 -0.066786 0.543017 5 6 0 2.891488 1.037397 0.575446 6 6 0 1.791889 1.144018 -0.277146 7 6 0 0.947911 2.365223 -0.321703 8 6 0 -0.396259 2.378860 -0.632131 9 6 0 -1.372763 1.364784 -0.377399 10 6 0 -2.637376 1.434038 -1.023406 11 6 0 -3.622146 0.501429 -0.803514 12 6 0 -3.393930 -0.544488 0.103560 13 6 0 -2.174010 -0.622684 0.794708 14 6 0 -1.191813 0.308825 0.560382 15 1 0 -0.273391 0.255480 1.127605 16 1 0 -2.025426 -1.410266 1.519567 17 7 0 -4.407878 -1.513826 0.339701 18 8 0 -5.484607 -1.427426 -0.280645 19 8 0 -4.194420 -2.426046 1.160481 20 1 0 -4.569580 0.562340 -1.319435 21 1 0 -2.821423 2.242954 -1.721049 22 1 0 -0.790214 3.300079 -1.052086 23 1 0 1.487816 3.274312 -0.547310 24 6 0 1.568619 0.092459 -1.180909 25 6 0 2.407324 -1.008525 -1.230257 26 1 0 2.230203 -1.808651 -1.939090 27 1 0 0.733866 0.149246 -1.868078 28 1 0 3.050579 1.826859 1.295775 29 1 0 4.572581 -0.112906 1.232009 30 1 0 5.866204 -3.305732 0.104506 31 1 0 6.120769 -1.546833 0.209281 32 1 0 5.108224 -2.379287 1.422010 33 8 0 1.255326 3.098998 1.744002 34 1 0 0.588662 3.786223 1.624015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5240201 0.1629239 0.1369290 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1426.3583600759 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.35D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.45D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999930 0.011741 -0.000882 -0.000850 Ang= 1.35 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 21067500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1248. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2586 593. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2143. Iteration 1 A^-1*A deviation from orthogonality is 9.63D-15 for 2417 2394. Error on total polarization charges = 0.02522 SCF Done: E(RB3LYP) = -935.940808157 A.U. after 16 cycles NFock= 16 Conv=0.30D-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 -0.000068375 0.000043070 -0.000013592 2 8 0.000231423 0.000102147 0.000122179 3 6 -0.000093038 -0.000345495 -0.000024612 4 6 0.000257426 0.000617446 -0.000194269 5 6 -0.001076492 -0.000491147 -0.000352295 6 6 0.000925498 0.002246088 -0.001152867 7 6 -0.000268590 -0.002217620 0.000072942 8 6 0.000988575 -0.000332105 -0.000978141 9 6 0.000753688 0.001574348 -0.000028283 10 6 0.000452024 -0.000123417 -0.000088360 11 6 0.000013874 0.000048994 0.000280126 12 6 0.000053902 -0.000141408 -0.000385071 13 6 0.000140391 -0.000106677 0.000112929 14 6 0.000102247 -0.000833044 0.000225711 15 1 -0.000301294 -0.000832566 0.000469611 16 1 0.000015195 0.000042195 -0.000021454 17 7 -0.000192976 0.000274676 0.000336116 18 8 0.000294499 -0.000104705 0.000076708 19 8 -0.000165954 -0.000073930 -0.000287860 20 1 -0.000000808 -0.000001324 0.000012512 21 1 -0.000009265 -0.000072201 -0.000004353 22 1 -0.000212976 0.000006672 0.000096627 23 1 -0.000511451 -0.000563385 0.000528572 24 6 -0.000698295 0.000260202 0.000914937 25 6 0.000090411 0.000027215 -0.000213652 26 1 0.000006548 0.000009049 -0.000056473 27 1 -0.000293306 0.000044775 0.000097801 28 1 -0.000415567 0.000450503 0.000445916 29 1 -0.000041770 -0.000016629 0.000104299 30 1 0.000010868 -0.000005917 0.000003289 31 1 -0.000003929 -0.000026310 -0.000002507 32 1 -0.000000028 -0.000023946 -0.000006142 33 8 -0.000286040 0.000640434 0.000444486 34 1 0.000303584 -0.000075989 -0.000534830 ------------------------------------------------------------------- Cartesian Forces: Max 0.002246088 RMS 0.000508757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004442973 RMS 0.000736573 Search for a saddle point. Step number 35 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 30 31 32 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 --- -0.01581 0.00124 0.00243 0.00373 0.00627 Eigenvalues --- 0.01266 0.01287 0.01437 0.01569 0.01729 Eigenvalues --- 0.01744 0.01804 0.01811 0.01941 0.02004 Eigenvalues --- 0.02180 0.02287 0.02335 0.02347 0.02461 Eigenvalues --- 0.02537 0.02601 0.02750 0.02816 0.02953 Eigenvalues --- 0.03083 0.03338 0.03939 0.06241 0.07508 Eigenvalues --- 0.08520 0.08557 0.09751 0.10872 0.10911 Eigenvalues --- 0.11035 0.11251 0.11393 0.11480 0.11646 Eigenvalues --- 0.11822 0.12421 0.12564 0.12757 0.14714 Eigenvalues --- 0.17238 0.17598 0.17668 0.18272 0.18275 Eigenvalues --- 0.18663 0.19113 0.19676 0.19977 0.21876 Eigenvalues --- 0.21982 0.23314 0.24776 0.25807 0.26916 Eigenvalues --- 0.27852 0.31556 0.32068 0.32245 0.32882 Eigenvalues --- 0.33068 0.33832 0.34167 0.34748 0.35203 Eigenvalues --- 0.35303 0.35459 0.35513 0.35590 0.35863 Eigenvalues --- 0.36150 0.36508 0.36714 0.37161 0.38525 Eigenvalues --- 0.39196 0.40281 0.40750 0.42722 0.43689 Eigenvalues --- 0.44130 0.44805 0.46094 0.46463 0.48497 Eigenvalues --- 0.48566 0.51856 0.51884 0.52129 0.64429 Eigenvalues --- 2.64626 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D26 D32 1 -0.80536 -0.25496 0.20516 0.16998 0.16551 D36 D35 D41 D33 D37 1 0.16197 -0.14527 -0.13619 0.11581 0.11227 RFO step: Lambda0=5.558091697D-06 Lambda=-4.51580255D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09061118 RMS(Int)= 0.00206264 Iteration 2 RMS(Cart)= 0.00335722 RMS(Int)= 0.00001446 Iteration 3 RMS(Cart)= 0.00000498 RMS(Int)= 0.00001428 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69734 0.00004 0.00000 -0.00011 -0.00011 2.69723 R2 2.05491 -0.00001 0.00000 0.00002 0.00002 2.05493 R3 2.06527 -0.00002 0.00000 0.00000 0.00000 2.06527 R4 2.06522 -0.00001 0.00000 0.00002 0.00002 2.06525 R5 2.58119 -0.00021 0.00000 0.00018 0.00018 2.58138 R6 2.63659 0.00010 0.00000 0.00042 0.00041 2.63701 R7 2.64193 -0.00015 0.00000 -0.00084 -0.00084 2.64109 R8 2.63298 -0.00031 0.00000 -0.00009 -0.00009 2.63289 R9 2.04315 -0.00002 0.00000 -0.00004 -0.00004 2.04310 R10 2.63710 0.00109 0.00000 0.00201 0.00201 2.63911 R11 2.04181 0.00033 0.00000 0.00111 0.00111 2.04292 R12 2.80650 0.00044 0.00000 0.00359 0.00359 2.81009 R13 2.65398 -0.00000 0.00000 -0.00174 -0.00173 2.65225 R14 2.60710 0.00199 0.00000 -0.00074 -0.00074 2.60636 R15 2.04304 -0.00004 0.00000 0.00063 0.00063 2.04367 R16 4.18312 -0.00005 0.00000 -0.00799 -0.00800 4.17512 R17 2.70356 0.00008 0.00000 -0.00115 -0.00115 2.70242 R18 2.05295 -0.00006 0.00000 -0.00002 -0.00002 2.05293 R19 2.68671 0.00053 0.00000 0.00173 0.00173 2.68844 R20 2.69060 -0.00057 0.00000 -0.00320 -0.00319 2.68741 R21 2.59649 -0.00017 0.00000 -0.00087 -0.00087 2.59562 R22 2.04835 -0.00000 0.00000 -0.00005 -0.00005 2.04830 R23 2.65155 0.00000 0.00000 0.00097 0.00097 2.65252 R24 2.04188 0.00000 0.00000 -0.00002 -0.00002 2.04186 R25 2.65371 -0.00009 0.00000 -0.00074 -0.00074 2.65297 R26 2.68811 -0.00017 0.00000 -0.00042 -0.00042 2.68770 R27 2.59611 0.00018 0.00000 0.00079 0.00080 2.59690 R28 2.04211 0.00002 0.00000 0.00005 0.00005 2.04216 R29 2.04238 -0.00047 0.00000 -0.00091 -0.00091 2.04147 R30 2.35393 0.00030 0.00000 0.00030 0.00030 2.35423 R31 2.35374 0.00032 0.00000 0.00026 0.00026 2.35401 R32 4.36478 0.00066 0.00000 0.00024 0.00025 4.36502 R33 2.61714 -0.00001 0.00000 0.00088 0.00088 2.61802 R34 2.04601 -0.00018 0.00000 0.00032 0.00032 2.04633 R35 2.04756 -0.00001 0.00000 -0.00001 -0.00001 2.04754 R36 1.82348 0.00004 0.00000 -0.00020 -0.00020 1.82328 A1 1.84761 -0.00002 0.00000 -0.00008 -0.00008 1.84753 A2 1.94074 -0.00000 0.00000 -0.00003 -0.00003 1.94071 A3 1.94071 -0.00001 0.00000 0.00013 0.00013 1.94085 A4 1.91078 0.00000 0.00000 0.00003 0.00003 1.91081 A5 1.91043 0.00000 0.00000 -0.00015 -0.00015 1.91029 A6 1.91236 0.00003 0.00000 0.00009 0.00009 1.91245 A7 2.06410 0.00018 0.00000 0.00026 0.00026 2.06435 A8 2.17533 0.00006 0.00000 0.00008 0.00009 2.17541 A9 2.02605 -0.00008 0.00000 -0.00017 -0.00017 2.02588 A10 2.08180 0.00002 0.00000 0.00009 0.00009 2.08189 A11 2.09091 -0.00016 0.00000 -0.00011 -0.00011 2.09080 A12 2.11173 0.00007 0.00000 -0.00012 -0.00012 2.11161 A13 2.08051 0.00009 0.00000 0.00022 0.00022 2.08073 A14 2.12533 0.00038 0.00000 -0.00039 -0.00039 2.12495 A15 2.09997 -0.00049 0.00000 -0.00015 -0.00015 2.09982 A16 2.05727 0.00012 0.00000 0.00058 0.00058 2.05784 A17 2.12815 0.00031 0.00000 0.00593 0.00590 2.13406 A18 2.05017 -0.00064 0.00000 0.00021 0.00020 2.05036 A19 2.10138 0.00030 0.00000 -0.00521 -0.00524 2.09614 A20 2.17555 0.00413 0.00000 0.00361 0.00359 2.17914 A21 1.99753 -0.00180 0.00000 -0.00260 -0.00260 1.99493 A22 1.73722 -0.00199 0.00000 -0.00050 -0.00050 1.73672 A23 2.01672 -0.00178 0.00000 0.00250 0.00250 2.01922 A24 1.91985 -0.00057 0.00000 -0.01036 -0.01034 1.90950 A25 2.23692 0.00444 0.00000 0.00363 0.00363 2.24055 A26 2.03608 -0.00251 0.00000 -0.00240 -0.00240 2.03368 A27 2.00686 -0.00193 0.00000 -0.00123 -0.00123 2.00563 A28 2.08482 -0.00133 0.00000 -0.00458 -0.00460 2.08022 A29 2.16062 0.00181 0.00000 0.00495 0.00494 2.16556 A30 2.03582 -0.00046 0.00000 0.00021 0.00019 2.03601 A31 2.13143 0.00032 0.00000 0.00013 0.00012 2.13155 A32 2.07125 -0.00011 0.00000 -0.00003 -0.00003 2.07123 A33 2.08041 -0.00021 0.00000 -0.00007 -0.00006 2.08035 A34 2.08614 -0.00004 0.00000 -0.00023 -0.00024 2.08590 A35 2.11036 0.00001 0.00000 0.00011 0.00011 2.11048 A36 2.08668 0.00003 0.00000 0.00013 0.00013 2.08681 A37 2.09552 -0.00022 0.00000 -0.00031 -0.00031 2.09520 A38 2.09363 0.00003 0.00000 -0.00010 -0.00010 2.09352 A39 2.09390 0.00019 0.00000 0.00047 0.00047 2.09437 A40 2.09368 0.00013 0.00000 0.00034 0.00034 2.09402 A41 2.08307 -0.00005 0.00000 0.00020 0.00020 2.08327 A42 2.10631 -0.00008 0.00000 -0.00046 -0.00047 2.10584 A43 2.12275 0.00027 0.00000 0.00032 0.00031 2.12306 A44 2.08321 -0.00033 0.00000 -0.00246 -0.00247 2.08073 A45 2.07666 0.00006 0.00000 0.00243 0.00242 2.07907 A46 2.07853 -0.00008 0.00000 -0.00038 -0.00038 2.07815 A47 2.07866 0.00008 0.00000 0.00038 0.00038 2.07904 A48 2.12599 -0.00000 0.00000 0.00000 0.00000 2.12599 A49 2.11986 0.00023 0.00000 -0.00010 -0.00010 2.11976 A50 2.08486 0.00003 0.00000 0.00052 0.00051 2.08537 A51 2.07829 -0.00026 0.00000 -0.00036 -0.00036 2.07793 A52 2.09827 0.00016 0.00000 0.00031 0.00031 2.09858 A53 2.07734 -0.00010 0.00000 -0.00007 -0.00007 2.07726 A54 2.10757 -0.00006 0.00000 -0.00024 -0.00024 2.10733 A55 1.59489 0.00018 0.00000 -0.01245 -0.01255 1.58234 A56 1.46272 0.00031 0.00000 0.01146 0.01155 1.47427 D1 -3.13582 -0.00000 0.00000 -0.00276 -0.00276 -3.13858 D2 -1.06208 -0.00002 0.00000 -0.00279 -0.00279 -1.06487 D3 1.07406 0.00002 0.00000 -0.00261 -0.00261 1.07146 D4 -0.00696 0.00006 0.00000 0.00065 0.00065 -0.00630 D5 3.13437 -0.00007 0.00000 0.00139 0.00139 3.13577 D6 3.13875 -0.00002 0.00000 -0.00054 -0.00053 3.13822 D7 -0.01218 0.00010 0.00000 -0.00090 -0.00090 -0.01308 D8 -0.00257 0.00011 0.00000 -0.00130 -0.00129 -0.00387 D9 3.12968 0.00023 0.00000 -0.00166 -0.00166 3.12802 D10 3.13863 0.00008 0.00000 0.00040 0.00040 3.13903 D11 -0.00776 0.00001 0.00000 0.00079 0.00079 -0.00697 D12 -0.00321 -0.00004 0.00000 0.00109 0.00110 -0.00211 D13 3.13359 -0.00011 0.00000 0.00149 0.00149 3.13508 D14 0.00564 0.00008 0.00000 0.00076 0.00076 0.00640 D15 3.10873 0.00027 0.00000 0.00197 0.00195 3.11068 D16 -3.12677 -0.00003 0.00000 0.00112 0.00112 -3.12566 D17 -0.02369 0.00016 0.00000 0.00232 0.00232 -0.02137 D18 -3.05495 0.00002 0.00000 -0.01150 -0.01154 -3.06649 D19 -0.00278 -0.00034 0.00000 -0.00000 -0.00000 -0.00278 D20 0.12425 -0.00015 0.00000 -0.01266 -0.01269 0.11155 D21 -3.10677 -0.00051 0.00000 -0.00117 -0.00116 -3.10792 D22 -2.61972 0.00003 0.00000 0.12822 0.12822 -2.49150 D23 0.99494 -0.00064 0.00000 0.11937 0.11937 1.11431 D24 -0.48127 0.00005 0.00000 0.11584 0.11584 -0.36543 D25 0.61386 0.00045 0.00000 0.11610 0.11610 0.72996 D26 -2.05465 -0.00023 0.00000 0.10724 0.10725 -1.94741 D27 2.75232 0.00047 0.00000 0.10372 0.10372 2.85604 D28 -0.00314 0.00041 0.00000 -0.00021 -0.00020 -0.00334 D29 -3.12469 0.00029 0.00000 -0.00354 -0.00353 -3.12821 D30 3.05047 0.00006 0.00000 0.01170 0.01166 3.06214 D31 -0.07107 -0.00006 0.00000 0.00837 0.00834 -0.06273 D32 0.54925 -0.00099 0.00000 -0.03109 -0.03110 0.51815 D33 -2.68493 -0.00102 0.00000 -0.03123 -0.03124 -2.71617 D34 -3.07002 -0.00029 0.00000 -0.02336 -0.02335 -3.09337 D35 -0.02102 -0.00031 0.00000 -0.02350 -0.02349 -0.04451 D36 -1.50613 -0.00077 0.00000 -0.02310 -0.02310 -1.52923 D37 1.54288 -0.00080 0.00000 -0.02324 -0.02324 1.51963 D38 -3.01479 -0.00130 0.00000 0.04869 0.04867 -2.96613 D39 -0.70349 0.00206 0.00000 0.04691 0.04692 -0.65657 D40 -2.90476 -0.00116 0.00000 -0.03079 -0.03079 -2.93555 D41 0.30579 -0.00151 0.00000 -0.04112 -0.04112 0.26467 D42 0.32812 -0.00111 0.00000 -0.03059 -0.03060 0.29752 D43 -2.74452 -0.00146 0.00000 -0.04093 -0.04093 -2.78544 D44 -3.12419 -0.00012 0.00000 -0.00036 -0.00033 -3.12451 D45 0.03186 -0.00020 0.00000 -0.00341 -0.00338 0.02848 D46 -0.04670 0.00030 0.00000 0.00945 0.00945 -0.03725 D47 3.10934 0.00022 0.00000 0.00640 0.00640 3.11574 D48 3.11204 0.00006 0.00000 -0.00103 -0.00101 3.11103 D49 0.00709 -0.00028 0.00000 -0.01022 -0.01019 -0.00310 D50 0.03762 -0.00024 0.00000 -0.01092 -0.01092 0.02670 D51 -3.06733 -0.00058 0.00000 -0.02011 -0.02010 -3.08743 D52 0.02050 -0.00016 0.00000 -0.00124 -0.00124 0.01927 D53 -3.12099 -0.00010 0.00000 -0.00253 -0.00253 -3.12352 D54 -3.13562 -0.00007 0.00000 0.00182 0.00183 -3.13378 D55 0.00607 -0.00002 0.00000 0.00053 0.00054 0.00661 D56 0.01657 -0.00005 0.00000 -0.00603 -0.00603 0.01054 D57 3.13989 0.00003 0.00000 -0.00215 -0.00215 3.13774 D58 -3.12512 -0.00011 0.00000 -0.00476 -0.00476 -3.12988 D59 -0.00180 -0.00002 0.00000 -0.00088 -0.00088 -0.00267 D60 -0.02528 0.00011 0.00000 0.00456 0.00457 -0.02071 D61 3.09938 0.00016 0.00000 0.01006 0.01007 3.10944 D62 3.13459 0.00003 0.00000 0.00069 0.00069 3.13527 D63 -0.02394 0.00007 0.00000 0.00618 0.00619 -0.01775 D64 0.01604 -0.00016 0.00000 0.03724 0.03723 0.05328 D65 -3.12624 -0.00015 0.00000 0.03762 0.03762 -3.08862 D66 3.13938 -0.00008 0.00000 0.04110 0.04110 -3.10270 D67 -0.00290 -0.00006 0.00000 0.04149 0.04149 0.03859 D68 -0.00287 0.00003 0.00000 0.00417 0.00418 0.00130 D69 3.10221 0.00037 0.00000 0.01323 0.01325 3.11546 D70 -3.12730 -0.00001 0.00000 -0.00140 -0.00140 -3.12871 D71 -0.02222 0.00032 0.00000 0.00765 0.00767 -0.01455 D72 1.83421 -0.00018 0.00000 -0.05140 -0.05136 1.78285 D73 0.00615 -0.00023 0.00000 -0.00034 -0.00034 0.00581 D74 -3.13056 -0.00016 0.00000 -0.00074 -0.00074 -3.13130 D75 3.12778 -0.00011 0.00000 0.00299 0.00297 3.13075 D76 -0.00894 -0.00004 0.00000 0.00258 0.00258 -0.00636 Item Value Threshold Converged? Maximum Force 0.004443 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.373901 0.001800 NO RMS Displacement 0.090785 0.001200 NO Predicted change in Energy=-2.466521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.023107 0.155251 0.871248 2 8 0 -0.142533 -0.806243 1.452060 3 6 0 1.043056 -0.368156 1.970164 4 6 0 1.466469 0.961498 1.968364 5 6 0 2.696776 1.297028 2.529573 6 6 0 3.534288 0.332770 3.094509 7 6 0 4.805463 0.688160 3.779405 8 6 0 5.967906 -0.051516 3.717136 9 6 0 6.433075 -0.886283 2.653254 10 6 0 7.531839 -1.759451 2.886201 11 6 0 8.040149 -2.572398 1.902656 12 6 0 7.480970 -2.533418 0.615782 13 6 0 6.418432 -1.659153 0.337250 14 6 0 5.909323 -0.858540 1.331390 15 1 0 5.107971 -0.173365 1.095975 16 1 0 6.016042 -1.616551 -0.664799 17 7 0 8.003125 -3.367786 -0.410877 18 8 0 8.917942 -4.167037 -0.134586 19 8 0 7.533270 -3.279751 -1.561190 20 1 0 8.864850 -3.240362 2.105587 21 1 0 7.972306 -1.788424 3.876158 22 1 0 6.663902 0.068260 4.542624 23 1 0 4.678388 1.287700 4.670451 24 6 0 3.090156 -0.998551 3.081410 25 6 0 1.866315 -1.346988 2.533574 26 1 0 1.530617 -2.377176 2.538138 27 1 0 3.708192 -1.770915 3.521965 28 1 0 3.045846 2.319945 2.507277 29 1 0 0.857283 1.739056 1.528804 30 1 0 -1.891532 -0.404198 0.531627 31 1 0 -1.334775 0.900833 1.607042 32 1 0 -0.555970 0.654941 0.018909 33 8 0 5.154473 2.680346 2.890175 34 1 0 6.041819 2.705967 3.268165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427313 0.000000 3 C 2.398040 1.366006 0.000000 4 C 2.837549 2.445479 1.395443 0.000000 5 C 4.229802 3.694112 2.412585 1.393267 0.000000 6 C 5.073880 4.184974 2.821647 2.437085 1.396558 7 C 6.535564 5.668549 4.306375 3.808342 2.525740 8 C 7.550900 6.560309 5.235105 4.934302 3.732180 9 C 7.736600 6.684901 5.457781 5.343271 4.329212 10 C 8.995177 7.865199 6.699189 6.710790 5.731237 11 C 9.520845 8.383235 7.336386 7.463646 6.626999 12 C 8.922641 7.861317 6.925998 7.086476 6.420547 13 C 7.678132 6.709435 5.764352 5.835262 5.234120 14 C 7.021260 6.053286 4.932451 4.843267 4.050010 15 H 6.143990 5.300484 4.162414 3.912738 3.167195 16 H 7.419456 6.562449 5.764730 5.854784 5.450732 17 N 9.773868 8.739782 7.944161 8.193373 7.652717 18 O 10.886612 9.793089 8.993070 9.287019 8.698084 19 O 9.535596 8.609058 7.941709 8.200734 7.814917 20 H 10.527367 9.353341 8.333569 8.509436 7.668951 21 H 9.681157 8.525933 7.325604 7.316260 6.258156 22 H 8.519195 7.526215 6.196929 5.868391 4.615229 23 H 6.944309 6.163110 4.821727 4.210001 2.917230 24 C 4.809886 3.625195 2.413065 2.777953 2.393523 25 C 3.656338 2.344686 1.397605 2.410072 2.771372 26 H 3.963989 2.539060 2.143938 3.387551 3.854838 27 H 5.755138 4.476962 3.388034 3.860711 3.379361 28 H 4.890692 4.588278 3.394929 2.151799 1.081067 29 H 2.544933 2.735703 2.160938 1.081164 2.140248 30 H 1.087423 2.016887 3.268408 3.899424 5.285690 31 H 1.092896 2.087958 2.719608 2.825101 4.154688 32 H 1.092881 2.088040 2.722316 2.825705 4.158854 33 O 6.972422 6.502519 5.200340 4.171996 2.843216 34 H 7.884449 7.340305 6.010214 5.066210 3.704044 6 7 8 9 10 6 C 0.000000 7 C 1.487034 0.000000 8 C 2.541227 1.379228 0.000000 9 C 3.175494 2.529072 1.430057 0.000000 10 C 4.516768 3.771171 2.460362 1.422662 0.000000 11 C 5.492112 4.961513 3.733816 2.447257 1.373544 12 C 5.471327 5.248372 4.250600 2.821778 2.399253 13 C 4.459655 4.467659 3.769762 2.441602 2.783323 14 C 3.188824 3.098962 2.519227 1.422115 2.421081 15 H 2.593605 2.834524 2.761307 2.165472 3.405247 16 H 4.908294 5.150547 4.653279 3.422965 3.863634 17 N 6.778816 6.650879 5.672764 4.244033 3.698591 18 O 7.723927 7.470257 6.362075 4.970912 4.104011 19 O 7.121636 7.190772 6.382209 4.969976 4.700064 20 H 6.493083 5.891822 4.599795 3.428579 2.139947 21 H 4.980606 4.021408 2.657020 2.163003 1.083912 22 H 3.458538 2.102516 1.086365 2.129355 2.614877 23 H 2.168974 1.081462 2.089297 3.445897 4.539918 24 C 1.403509 2.504889 3.095556 3.372096 4.510613 25 C 2.432770 3.785831 4.461178 4.591499 5.691452 26 H 3.415853 4.654207 5.146675 5.125437 6.042963 27 H 2.153707 2.705056 2.846178 2.993696 3.876158 28 H 2.128916 2.716116 3.952976 4.666318 6.075293 29 H 3.405207 4.664517 5.840669 6.264683 7.657139 30 H 6.045743 7.522702 8.487792 8.604231 9.807173 31 H 5.122795 6.516664 7.660849 8.039144 9.345063 32 H 5.127702 6.548847 7.532391 7.626395 8.914219 33 O 2.859697 2.209376 2.967930 3.796287 5.036237 34 H 3.456867 2.421051 2.794771 3.665441 4.722924 11 12 13 14 15 11 C 0.000000 12 C 1.403654 0.000000 13 C 2.431970 1.403890 0.000000 14 C 2.793577 2.405698 1.374222 0.000000 15 H 3.873469 3.381059 2.121447 1.080301 0.000000 16 H 3.406241 2.150941 1.080664 2.137929 2.451062 17 N 2.446721 1.422267 2.447524 3.703487 4.566929 18 O 2.731986 2.301446 3.572067 4.706062 5.655049 19 O 3.571485 2.301946 2.733730 4.106883 4.753129 20 H 1.080504 2.152769 3.407668 3.873963 4.953779 21 H 2.124601 3.380307 3.867183 3.405352 4.306070 22 H 3.979518 4.780839 4.552954 3.426423 3.789287 23 H 5.819148 6.236645 5.521623 4.155824 3.885373 24 C 5.326246 5.264446 4.363970 3.321126 2.948637 25 C 6.325813 6.050611 5.063897 4.246144 3.735293 26 H 6.543391 6.255124 5.408346 4.789109 4.442306 27 H 4.693654 4.822983 4.183336 3.236669 3.224434 28 H 7.017382 6.841287 5.649475 4.436776 3.529975 29 H 8.385820 7.934789 6.625255 5.684153 4.681137 30 H 10.257636 9.611683 8.406437 7.854896 7.026010 31 H 10.001996 9.512835 8.263057 7.459781 6.551646 32 H 9.373232 8.666850 7.355179 6.768549 5.824637 33 O 6.074013 6.145631 5.190980 3.939965 3.371199 34 H 5.806813 6.046275 5.271278 4.058862 3.725726 16 17 18 19 20 16 H 0.000000 17 N 2.660790 0.000000 18 O 3.899633 1.245804 0.000000 19 O 2.423167 1.245687 2.177106 0.000000 20 H 4.292728 2.662967 2.424855 3.901270 0.000000 21 H 4.947404 4.568807 4.757951 5.655224 2.457576 22 H 5.511404 6.175525 6.700354 7.015806 4.661577 23 H 6.220039 7.651622 8.415245 8.236826 6.678947 24 C 4.793414 6.476620 7.371908 6.819009 6.270968 25 C 5.246187 7.100271 8.049670 7.253761 7.262749 26 H 5.563847 7.181320 8.057272 7.324683 7.397511 27 H 4.783199 6.038517 6.800975 6.538064 5.545856 28 H 5.863457 8.089531 9.140125 8.249000 8.058484 29 H 6.533359 8.994735 10.130302 8.905352 9.447138 30 H 8.088940 10.371856 11.465057 10.073509 11.234808 31 H 8.095245 10.463722 11.568698 10.303262 11.019546 32 H 6.987021 9.467056 10.631559 9.133144 10.405741 33 O 5.643001 7.455982 8.378516 7.809999 7.031163 34 H 5.844060 7.366990 8.190786 7.834279 6.684304 21 22 23 24 25 21 H 0.000000 22 H 2.367145 0.000000 23 H 4.576389 2.333589 0.000000 24 C 5.009083 4.005609 3.205382 0.000000 25 C 6.267417 5.390367 4.406311 1.385395 0.000000 26 H 6.605474 6.028992 5.280770 2.151259 1.083513 27 H 4.278834 3.627745 3.408141 1.082869 2.132872 28 H 6.559157 4.722611 2.900008 3.368086 3.852062 29 H 8.281107 6.752148 4.967345 3.858859 3.398732 30 H 10.507010 9.460802 7.947089 5.627775 4.360970 31 H 9.950012 8.560938 6.759605 5.036013 4.019719 32 H 9.673670 8.540185 7.031054 5.040553 4.024764 33 O 5.374221 3.439761 2.309871 4.222826 5.211388 34 H 4.929096 2.994783 2.415953 4.740321 5.865228 26 27 28 29 30 26 H 0.000000 27 H 2.465219 0.000000 28 H 4.935566 4.266548 0.000000 29 H 4.291328 4.941688 2.466708 0.000000 30 H 4.430556 6.493608 5.975102 3.625449 0.000000 31 H 4.452275 6.019692 4.691923 2.348160 1.780338 32 H 4.460280 6.028206 4.683726 2.335031 1.779995 33 O 6.231757 4.722776 2.173203 4.604911 8.045082 34 H 6.835366 5.054968 3.115096 5.553352 8.949851 31 32 33 34 31 H 0.000000 32 H 1.785824 0.000000 33 O 6.850068 6.704893 0.000000 34 H 7.773801 7.635129 0.964840 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.340365 -2.396759 0.418348 2 8 0 4.279191 -2.196053 -0.514846 3 6 0 3.504453 -1.078704 -0.383373 4 6 0 3.668990 -0.111631 0.609078 5 6 0 2.821161 0.993354 0.646314 6 6 0 1.794073 1.163289 -0.284593 7 6 0 0.942543 2.382024 -0.313766 8 6 0 -0.407354 2.393858 -0.596443 9 6 0 -1.374032 1.368117 -0.354675 10 6 0 -2.662861 1.475755 -0.947384 11 6 0 -3.643095 0.536229 -0.739885 12 6 0 -3.385040 -0.558424 0.099988 13 6 0 -2.137119 -0.681235 0.731270 14 6 0 -1.159095 0.257886 0.507648 15 1 0 -0.212447 0.163231 1.019458 16 1 0 -1.960614 -1.512331 1.399073 17 7 0 -4.394928 -1.534282 0.325090 18 8 0 -5.481069 -1.431183 -0.276323 19 8 0 -4.169288 -2.468502 1.117590 20 1 0 -4.609996 0.628772 -1.213201 21 1 0 -2.870146 2.322815 -1.591113 22 1 0 -0.814426 3.325020 -0.980395 23 1 0 1.477616 3.293418 -0.543149 24 6 0 1.644355 0.176243 -1.271083 25 6 0 2.483820 -0.924504 -1.325620 26 1 0 2.363786 -1.674847 -2.098005 27 1 0 0.866341 0.281776 -2.016846 28 1 0 2.922785 1.732924 1.428243 29 1 0 4.441433 -0.209648 1.359172 30 1 0 5.818507 -3.329408 0.128462 31 1 0 6.068585 -1.583287 0.369551 32 1 0 4.958205 -2.485399 1.438390 33 8 0 1.266918 3.103284 1.749220 34 1 0 0.561866 3.753580 1.644654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5185141 0.1638193 0.1373511 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1426.4507264141 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.38D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.25D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.008755 0.001024 -0.000649 Ang= -1.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20877132. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1766. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2498 629. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1766. Iteration 1 A^-1*A deviation from orthogonality is 6.82D-14 for 1736 1715. Error on total polarization charges = 0.02529 SCF Done: E(RB3LYP) = -935.941059180 A.U. after 16 cycles NFock= 16 Conv=0.17D-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 0.000023912 -0.000017045 -0.000009095 2 8 -0.000014526 -0.000020473 -0.000036728 3 6 -0.000047873 0.000022355 0.000008815 4 6 0.000037819 -0.000226054 -0.000150953 5 6 -0.000424862 -0.000317772 0.000060243 6 6 0.000018582 0.003043661 -0.001850393 7 6 -0.000232179 -0.001280433 -0.000228213 8 6 0.000196818 -0.000137804 -0.000130562 9 6 0.000980059 0.000456775 0.000850289 10 6 0.000236523 0.000210202 -0.000252585 11 6 -0.000163140 -0.000207968 0.000018458 12 6 0.000021191 -0.000051700 0.000027400 13 6 0.000093010 0.000138825 -0.000021318 14 6 -0.000150850 -0.000847146 -0.000227198 15 1 -0.000048554 -0.000627034 -0.000315591 16 1 0.000055986 0.000057101 -0.000029925 17 7 -0.000000125 0.000001747 0.000025736 18 8 0.000196942 0.000210798 -0.000059643 19 8 -0.000215167 -0.000214505 0.000054895 20 1 0.000034987 0.000028709 -0.000010342 21 1 0.000007923 -0.000017211 -0.000014574 22 1 -0.000249424 -0.000126500 0.000150062 23 1 0.000013827 -0.000511801 0.000517636 24 6 -0.000429563 0.000012668 0.000711728 25 6 0.000017123 -0.000069923 0.000022943 26 1 0.000035189 -0.000012749 -0.000066722 27 1 0.000089541 -0.000040103 0.000010100 28 1 -0.000534361 -0.000441733 0.000425455 29 1 -0.000066799 0.000039487 0.000120885 30 1 -0.000007636 0.000004068 0.000010299 31 1 0.000013738 0.000010404 0.000002626 32 1 -0.000000625 -0.000005980 -0.000002063 33 8 0.000355025 0.000750581 0.000783309 34 1 0.000157488 0.000186549 -0.000394972 ------------------------------------------------------------------- Cartesian Forces: Max 0.003043661 RMS 0.000465031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003957913 RMS 0.000626661 Search for a saddle point. Step number 36 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 24 25 27 28 30 32 33 34 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 --- -0.01515 0.00098 0.00243 0.00369 0.00579 Eigenvalues --- 0.01271 0.01284 0.01433 0.01547 0.01721 Eigenvalues --- 0.01745 0.01798 0.01803 0.01946 0.02007 Eigenvalues --- 0.02160 0.02268 0.02330 0.02340 0.02462 Eigenvalues --- 0.02539 0.02602 0.02748 0.02818 0.02964 Eigenvalues --- 0.03087 0.03337 0.03936 0.06285 0.07568 Eigenvalues --- 0.08520 0.08557 0.09722 0.10871 0.10913 Eigenvalues --- 0.11028 0.11251 0.11388 0.11508 0.11725 Eigenvalues --- 0.11863 0.12423 0.12564 0.12758 0.14717 Eigenvalues --- 0.17243 0.17598 0.17673 0.18272 0.18300 Eigenvalues --- 0.18674 0.19113 0.19694 0.19979 0.21877 Eigenvalues --- 0.21983 0.23314 0.24786 0.25810 0.26960 Eigenvalues --- 0.27869 0.31548 0.32071 0.32253 0.32882 Eigenvalues --- 0.33067 0.33833 0.34167 0.34748 0.35203 Eigenvalues --- 0.35314 0.35458 0.35519 0.35591 0.35864 Eigenvalues --- 0.36149 0.36509 0.36701 0.37163 0.38532 Eigenvalues --- 0.39200 0.40284 0.40747 0.42727 0.43693 Eigenvalues --- 0.44131 0.44800 0.46095 0.46474 0.48497 Eigenvalues --- 0.48569 0.51856 0.51884 0.52129 0.64430 Eigenvalues --- 2.62332 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D32 D36 1 0.80531 0.25700 -0.18950 -0.16185 -0.16008 D26 D35 D41 D33 D37 1 -0.15470 0.13818 0.12968 -0.11997 -0.11820 RFO step: Lambda0=6.075979858D-06 Lambda=-3.24733801D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09753002 RMS(Int)= 0.00216388 Iteration 2 RMS(Cart)= 0.00412730 RMS(Int)= 0.00002713 Iteration 3 RMS(Cart)= 0.00000691 RMS(Int)= 0.00002699 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69723 -0.00003 0.00000 -0.00033 -0.00033 2.69690 R2 2.05493 -0.00000 0.00000 0.00002 0.00002 2.05495 R3 2.06527 0.00001 0.00000 0.00013 0.00013 2.06541 R4 2.06525 -0.00001 0.00000 0.00003 0.00003 2.06528 R5 2.58138 -0.00000 0.00000 0.00075 0.00075 2.58213 R6 2.63701 -0.00012 0.00000 -0.00167 -0.00168 2.63533 R7 2.64109 -0.00019 0.00000 0.00057 0.00056 2.64165 R8 2.63289 0.00017 0.00000 0.00278 0.00278 2.63567 R9 2.04310 0.00002 0.00000 0.00008 0.00008 2.04319 R10 2.63911 -0.00003 0.00000 -0.00375 -0.00374 2.63537 R11 2.04292 -0.00060 0.00000 -0.00188 -0.00188 2.04104 R12 2.81009 0.00093 0.00000 0.00488 0.00488 2.81497 R13 2.65225 0.00030 0.00000 0.00188 0.00189 2.65413 R14 2.60636 0.00145 0.00000 0.00117 0.00117 2.60753 R15 2.04367 0.00009 0.00000 0.00047 0.00049 2.04416 R16 4.17512 0.00059 0.00000 -0.01389 -0.01384 4.16128 R17 2.70242 0.00085 0.00000 -0.00030 -0.00030 2.70211 R18 2.05293 -0.00006 0.00000 -0.00024 -0.00024 2.05269 R19 2.68844 0.00024 0.00000 0.00258 0.00258 2.69103 R20 2.68741 0.00077 0.00000 0.00390 0.00390 2.69131 R21 2.59562 0.00001 0.00000 -0.00086 -0.00086 2.59476 R22 2.04830 -0.00001 0.00000 -0.00002 -0.00002 2.04828 R23 2.65252 -0.00025 0.00000 -0.00037 -0.00037 2.65215 R24 2.04186 0.00001 0.00000 0.00005 0.00005 2.04191 R25 2.65297 -0.00016 0.00000 -0.00072 -0.00072 2.65225 R26 2.68770 -0.00001 0.00000 -0.00078 -0.00078 2.68692 R27 2.59690 0.00004 0.00000 0.00033 0.00033 2.59723 R28 2.04216 0.00001 0.00000 0.00009 0.00009 2.04225 R29 2.04147 -0.00029 0.00000 -0.00087 -0.00087 2.04060 R30 2.35423 -0.00000 0.00000 0.00015 0.00015 2.35437 R31 2.35401 0.00002 0.00000 0.00020 0.00020 2.35420 R32 4.36502 0.00021 0.00000 -0.01604 -0.01609 4.34893 R33 2.61802 -0.00008 0.00000 -0.00085 -0.00085 2.61717 R34 2.04633 0.00008 0.00000 0.00100 0.00100 2.04733 R35 2.04754 -0.00000 0.00000 -0.00001 -0.00001 2.04754 R36 1.82328 -0.00000 0.00000 -0.00022 -0.00022 1.82306 A1 1.84753 0.00001 0.00000 0.00023 0.00023 1.84777 A2 1.94071 -0.00002 0.00000 -0.00015 -0.00015 1.94057 A3 1.94085 0.00000 0.00000 0.00020 0.00020 1.94105 A4 1.91081 -0.00000 0.00000 -0.00006 -0.00006 1.91075 A5 1.91029 0.00001 0.00000 0.00012 0.00012 1.91041 A6 1.91245 -0.00000 0.00000 -0.00033 -0.00033 1.91212 A7 2.06435 -0.00008 0.00000 -0.00086 -0.00086 2.06349 A8 2.17541 0.00006 0.00000 0.00036 0.00036 2.17577 A9 2.02588 0.00007 0.00000 -0.00020 -0.00019 2.02569 A10 2.08189 -0.00013 0.00000 -0.00016 -0.00017 2.08173 A11 2.09080 0.00018 0.00000 0.00212 0.00211 2.09291 A12 2.11161 -0.00007 0.00000 -0.00049 -0.00049 2.11113 A13 2.08073 -0.00010 0.00000 -0.00161 -0.00161 2.07912 A14 2.12495 0.00013 0.00000 -0.00276 -0.00276 2.12219 A15 2.09982 -0.00019 0.00000 0.00120 0.00119 2.10101 A16 2.05784 0.00007 0.00000 0.00172 0.00172 2.05956 A17 2.13406 0.00241 0.00000 0.01794 0.01793 2.15199 A18 2.05036 -0.00053 0.00000 0.00159 0.00158 2.05194 A19 2.09614 -0.00191 0.00000 -0.01885 -0.01887 2.07726 A20 2.17914 0.00189 0.00000 -0.01043 -0.01043 2.16871 A21 1.99493 -0.00059 0.00000 0.00819 0.00813 2.00306 A22 1.73672 -0.00006 0.00000 0.02142 0.02142 1.75814 A23 2.01922 -0.00128 0.00000 -0.00288 -0.00290 2.01632 A24 1.90950 -0.00033 0.00000 -0.00641 -0.00637 1.90314 A25 2.24055 0.00396 0.00000 0.00960 0.00955 2.25010 A26 2.03368 -0.00220 0.00000 -0.00476 -0.00482 2.02887 A27 2.00563 -0.00173 0.00000 -0.00340 -0.00345 2.00218 A28 2.08022 -0.00132 0.00000 -0.00884 -0.00889 2.07134 A29 2.16556 0.00210 0.00000 0.01468 0.01465 2.18021 A30 2.03601 -0.00077 0.00000 -0.00512 -0.00513 2.03087 A31 2.13155 0.00046 0.00000 0.00417 0.00418 2.13574 A32 2.07123 -0.00021 0.00000 -0.00200 -0.00201 2.06922 A33 2.08035 -0.00026 0.00000 -0.00219 -0.00219 2.07816 A34 2.08590 0.00005 0.00000 -0.00040 -0.00040 2.08550 A35 2.11048 -0.00002 0.00000 -0.00034 -0.00034 2.11014 A36 2.08681 -0.00003 0.00000 0.00074 0.00074 2.08755 A37 2.09520 -0.00011 0.00000 -0.00175 -0.00175 2.09345 A38 2.09352 0.00005 0.00000 0.00119 0.00119 2.09471 A39 2.09437 0.00006 0.00000 0.00059 0.00059 2.09497 A40 2.09402 0.00016 0.00000 0.00271 0.00270 2.09672 A41 2.08327 -0.00009 0.00000 -0.00087 -0.00087 2.08240 A42 2.10584 -0.00007 0.00000 -0.00179 -0.00179 2.10405 A43 2.12306 0.00020 0.00000 0.00033 0.00034 2.12340 A44 2.08073 0.00042 0.00000 0.00879 0.00878 2.08951 A45 2.07907 -0.00061 0.00000 -0.00900 -0.00901 2.07006 A46 2.07815 -0.00001 0.00000 -0.00012 -0.00012 2.07803 A47 2.07904 0.00001 0.00000 0.00016 0.00016 2.07920 A48 2.12599 0.00000 0.00000 -0.00004 -0.00004 2.12596 A49 2.11976 0.00042 0.00000 0.00049 0.00049 2.12025 A50 2.08537 -0.00025 0.00000 -0.00224 -0.00224 2.08313 A51 2.07793 -0.00017 0.00000 0.00184 0.00183 2.07976 A52 2.09858 -0.00006 0.00000 -0.00130 -0.00130 2.09729 A53 2.07726 0.00004 0.00000 0.00077 0.00077 2.07803 A54 2.10733 0.00003 0.00000 0.00054 0.00054 2.10787 A55 1.58234 0.00032 0.00000 -0.00411 -0.00410 1.57824 A56 1.47427 0.00026 0.00000 -0.01675 -0.01676 1.45750 D1 -3.13858 0.00004 0.00000 -0.00139 -0.00139 -3.13997 D2 -1.06487 0.00003 0.00000 -0.00140 -0.00140 -1.06627 D3 1.07146 0.00002 0.00000 -0.00179 -0.00179 1.06967 D4 -0.00630 0.00004 0.00000 0.00023 0.00023 -0.00608 D5 3.13577 -0.00006 0.00000 0.00184 0.00184 3.13761 D6 3.13822 -0.00004 0.00000 -0.00319 -0.00319 3.13503 D7 -0.01308 0.00011 0.00000 -0.00017 -0.00018 -0.01326 D8 -0.00387 0.00007 0.00000 -0.00485 -0.00485 -0.00871 D9 3.12802 0.00022 0.00000 -0.00183 -0.00184 3.12618 D10 3.13903 0.00007 0.00000 0.00184 0.00185 3.14088 D11 -0.00697 0.00005 0.00000 0.00512 0.00511 -0.00186 D12 -0.00211 -0.00002 0.00000 0.00336 0.00337 0.00126 D13 3.13508 -0.00004 0.00000 0.00664 0.00663 -3.14148 D14 0.00640 0.00006 0.00000 0.00008 0.00006 0.00646 D15 3.11068 0.00034 0.00000 0.00538 0.00535 3.11603 D16 -3.12566 -0.00010 0.00000 -0.00289 -0.00289 -3.12855 D17 -0.02137 0.00018 0.00000 0.00241 0.00239 -0.01898 D18 -3.06649 0.00032 0.00000 -0.00313 -0.00324 -3.06973 D19 -0.00278 -0.00021 0.00000 0.00601 0.00602 0.00324 D20 0.11155 0.00005 0.00000 -0.00830 -0.00839 0.10316 D21 -3.10792 -0.00048 0.00000 0.00084 0.00087 -3.10706 D22 -2.49150 -0.00085 0.00000 0.13605 0.13605 -2.35545 D23 1.11431 -0.00047 0.00000 0.14869 0.14874 1.26305 D24 -0.36543 -0.00018 0.00000 0.14048 0.14041 -0.22502 D25 0.72996 -0.00037 0.00000 0.12573 0.12575 0.85571 D26 -1.94741 0.00001 0.00000 0.13837 0.13843 -1.80898 D27 2.85604 0.00030 0.00000 0.13016 0.13010 2.98614 D28 -0.00334 0.00025 0.00000 -0.00753 -0.00753 -0.01087 D29 -3.12821 0.00013 0.00000 -0.01414 -0.01411 3.14086 D30 3.06214 -0.00006 0.00000 0.00310 0.00300 3.06513 D31 -0.06273 -0.00019 0.00000 -0.00350 -0.00358 -0.06631 D32 0.51815 -0.00043 0.00000 -0.04296 -0.04297 0.47518 D33 -2.71617 -0.00013 0.00000 -0.02312 -0.02314 -2.73931 D34 -3.09337 -0.00064 0.00000 -0.05319 -0.05317 3.13664 D35 -0.04451 -0.00034 0.00000 -0.03336 -0.03334 -0.07785 D36 -1.52923 -0.00145 0.00000 -0.05960 -0.05960 -1.58882 D37 1.51963 -0.00115 0.00000 -0.03977 -0.03977 1.47987 D38 -2.96613 -0.00069 0.00000 -0.02193 -0.02192 -2.98805 D39 -0.65657 0.00134 0.00000 -0.02441 -0.02440 -0.68097 D40 -2.93555 -0.00073 0.00000 -0.02883 -0.02880 -2.96435 D41 0.26467 -0.00101 0.00000 -0.04378 -0.04380 0.22087 D42 0.29752 -0.00099 0.00000 -0.04832 -0.04831 0.24922 D43 -2.78544 -0.00128 0.00000 -0.06328 -0.06331 -2.84875 D44 -3.12451 -0.00023 0.00000 -0.01609 -0.01599 -3.14051 D45 0.02848 -0.00024 0.00000 -0.01452 -0.01443 0.01405 D46 -0.03725 0.00013 0.00000 -0.00156 -0.00158 -0.03883 D47 3.11574 0.00012 0.00000 0.00002 -0.00002 3.11573 D48 3.11103 0.00017 0.00000 0.01412 0.01420 3.12523 D49 -0.00310 -0.00003 0.00000 0.00912 0.00916 0.00606 D50 0.02670 -0.00009 0.00000 -0.00035 -0.00035 0.02635 D51 -3.08743 -0.00028 0.00000 -0.00535 -0.00539 -3.09282 D52 0.01927 -0.00009 0.00000 0.00161 0.00164 0.02091 D53 -3.12352 -0.00004 0.00000 0.00060 0.00061 -3.12291 D54 -3.13378 -0.00008 0.00000 0.00003 0.00007 -3.13371 D55 0.00661 -0.00003 0.00000 -0.00098 -0.00096 0.00565 D56 0.01054 0.00002 0.00000 0.00031 0.00031 0.01085 D57 3.13774 0.00007 0.00000 0.00298 0.00297 3.14071 D58 -3.12988 -0.00002 0.00000 0.00131 0.00133 -3.12855 D59 -0.00267 0.00002 0.00000 0.00397 0.00398 0.00131 D60 -0.02071 0.00002 0.00000 -0.00213 -0.00214 -0.02286 D61 3.10944 0.00004 0.00000 0.00286 0.00286 3.11230 D62 3.13527 -0.00003 0.00000 -0.00479 -0.00480 3.13047 D63 -0.01775 -0.00000 0.00000 0.00019 0.00020 -0.01755 D64 0.05328 -0.00031 0.00000 0.01597 0.01597 0.06925 D65 -3.08862 -0.00035 0.00000 0.01506 0.01506 -3.07356 D66 -3.10270 -0.00027 0.00000 0.01861 0.01861 -3.08409 D67 0.03859 -0.00031 0.00000 0.01770 0.01770 0.05629 D68 0.00130 0.00001 0.00000 0.00208 0.00210 0.00340 D69 3.11546 0.00022 0.00000 0.00735 0.00736 3.12281 D70 -3.12871 -0.00002 0.00000 -0.00298 -0.00297 -3.13168 D71 -0.01455 0.00019 0.00000 0.00229 0.00229 -0.01226 D72 1.78285 0.00022 0.00000 0.02309 0.02310 1.80595 D73 0.00581 -0.00014 0.00000 0.00296 0.00294 0.00875 D74 -3.13130 -0.00012 0.00000 -0.00038 -0.00038 -3.13168 D75 3.13075 -0.00001 0.00000 0.00950 0.00947 3.14022 D76 -0.00636 0.00001 0.00000 0.00616 0.00615 -0.00022 Item Value Threshold Converged? Maximum Force 0.003958 0.000450 NO RMS Force 0.000627 0.000300 NO Maximum Displacement 0.394435 0.001800 NO RMS Displacement 0.096874 0.001200 NO Predicted change in Energy=-1.819417D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963330 0.134675 0.796339 2 8 0 -0.130915 -0.809042 1.469550 3 6 0 1.055626 -0.371010 1.986569 4 6 0 1.522925 0.940037 1.899539 5 6 0 2.748556 1.281021 2.471250 6 6 0 3.535485 0.336627 3.129814 7 6 0 4.805874 0.675706 3.829885 8 6 0 5.972005 -0.053675 3.719792 9 6 0 6.421659 -0.870628 2.635816 10 6 0 7.559567 -1.703523 2.834087 11 6 0 8.056500 -2.516755 1.845611 12 6 0 7.446442 -2.519769 0.581684 13 6 0 6.345397 -1.685630 0.333189 14 6 0 5.846411 -0.885488 1.333066 15 1 0 5.009698 -0.240374 1.109920 16 1 0 5.900558 -1.675965 -0.651678 17 7 0 7.952448 -3.356693 -0.450395 18 8 0 8.890606 -4.135049 -0.193022 19 8 0 7.445133 -3.292764 -1.586414 20 1 0 8.911360 -3.152172 2.027289 21 1 0 8.040512 -1.701114 3.805441 22 1 0 6.680714 0.047357 4.536761 23 1 0 4.681321 1.218449 4.757266 24 6 0 3.051767 -0.980306 3.195742 25 6 0 1.832593 -1.331632 2.640528 26 1 0 1.466272 -2.349233 2.706045 27 1 0 3.640048 -1.737556 3.699976 28 1 0 3.128686 2.288549 2.387943 29 1 0 0.950949 1.701555 1.387736 30 1 0 -1.840923 -0.420243 0.473221 31 1 0 -1.268923 0.941296 1.467572 32 1 0 -0.457724 0.556427 -0.075967 33 8 0 5.159154 2.713704 3.074373 34 1 0 6.035876 2.718706 3.476892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427141 0.000000 3 C 2.397614 1.366404 0.000000 4 C 2.836746 2.445272 1.394556 0.000000 5 C 4.230548 3.696366 2.414567 1.394738 0.000000 6 C 5.072005 4.184677 2.820897 2.434764 1.394577 7 C 6.540554 5.669881 4.307875 3.817573 2.538672 8 C 7.528674 6.548267 5.222599 4.908676 3.705522 9 C 7.676743 6.655839 5.428208 5.274297 4.260090 10 C 8.953836 7.861652 6.692916 6.656038 5.673181 11 C 9.459830 8.372065 7.323682 7.391882 6.556584 12 C 8.821361 7.818646 6.887190 6.985345 6.331398 13 C 7.546225 6.633426 5.695925 5.709975 5.129288 14 C 6.906619 5.979373 4.862445 4.727152 3.947903 15 H 5.993001 5.184459 4.052192 3.764897 3.046412 16 H 7.244870 6.452119 5.668917 5.702267 5.332126 17 N 9.655832 8.690079 7.900585 8.082255 7.558101 18 O 10.784686 9.757782 8.961334 9.187929 8.611443 19 O 9.387604 8.538402 7.882173 8.070999 7.709864 20 H 10.479891 9.357568 8.333611 8.446980 7.604634 21 H 9.669230 8.545432 7.339353 7.286088 6.219164 22 H 8.510569 7.519274 6.190324 5.861280 4.609786 23 H 6.980373 6.170690 4.832060 4.268440 2.994222 24 C 4.808464 3.624712 2.412036 2.775827 2.393831 25 C 3.656265 2.345134 1.397903 2.409448 2.773734 26 H 3.964813 2.540101 2.144677 3.387175 3.857217 27 H 5.755645 4.478515 3.388576 3.859182 3.378807 28 H 4.890499 4.589500 3.395870 2.153019 1.080070 29 H 2.543488 2.734999 2.159881 1.081207 2.140617 30 H 1.087432 2.016919 3.268432 3.898746 5.286751 31 H 1.092967 2.087761 2.719381 2.825068 4.154867 32 H 1.092900 2.088045 2.721107 2.823607 4.158556 33 O 7.023222 6.555152 5.247639 4.212872 2.868330 34 H 7.927892 7.382665 6.047338 5.100827 3.726222 6 7 8 9 10 6 C 0.000000 7 C 1.489618 0.000000 8 C 2.537132 1.379847 0.000000 9 C 3.167254 2.535293 1.429897 0.000000 10 C 4.521382 3.772952 2.454959 1.424029 0.000000 11 C 5.498230 4.969478 3.731546 2.450890 1.373090 12 C 5.472435 5.266352 4.254798 2.826535 2.398411 13 C 4.450420 4.491428 3.777802 2.443796 2.780112 14 C 3.172104 3.123163 2.530642 1.424180 2.420155 15 H 2.566360 2.877317 2.787889 2.172375 3.408136 16 H 4.893238 5.178136 4.663334 3.424577 3.860522 17 N 6.779975 6.669480 5.676491 4.248356 3.697993 18 O 7.727512 7.484128 6.362858 4.975386 4.104555 19 O 7.120438 7.214620 6.388868 4.974080 4.698895 20 H 6.502869 5.895508 4.594024 3.431378 2.139358 21 H 4.990403 4.014069 2.645773 2.162965 1.083901 22 H 3.457693 2.099885 1.086238 2.126828 2.595585 23 H 2.176960 1.081721 2.088185 3.448706 4.529993 24 C 1.404507 2.494274 3.108225 3.417852 4.579749 25 C 2.433584 3.779468 4.464608 4.612166 5.742300 26 H 3.416880 4.643944 5.157413 5.171756 6.128751 27 H 2.153660 2.683256 2.876434 3.101832 4.014169 28 H 2.127407 2.737412 3.917180 4.570067 5.980668 29 H 3.402601 4.677276 5.807781 6.172722 7.573659 30 H 6.044510 7.526501 8.468556 8.552773 9.776999 31 H 5.119669 6.523360 7.648104 7.987046 9.316902 32 H 5.125531 6.555561 7.491424 7.531013 8.823420 33 O 2.879213 2.202054 2.955618 3.825401 5.033052 34 H 3.470839 2.410676 2.783734 3.706691 4.721328 11 12 13 14 15 11 C 0.000000 12 C 1.403456 0.000000 13 C 2.430239 1.403509 0.000000 14 C 2.794320 2.407394 1.374398 0.000000 15 H 3.873777 3.378224 2.115696 1.079840 0.000000 16 H 3.404623 2.150103 1.080711 2.137052 2.440857 17 N 2.447032 1.421855 2.447257 3.704454 4.561338 18 O 2.733246 2.301067 3.571364 4.706985 5.650451 19 O 3.571380 2.301776 2.734442 4.107828 4.745382 20 H 1.080531 2.153066 3.406595 3.874753 4.954099 21 H 2.122843 3.378716 3.863961 3.404697 4.311082 22 H 3.963552 4.776935 4.559134 3.439465 3.823391 23 H 5.815610 6.249452 5.547548 4.184392 3.941970 24 C 5.406559 5.340076 4.420372 3.359850 2.954935 25 C 6.385407 6.096377 5.080800 4.244908 3.691558 26 H 6.648271 6.348577 5.465956 4.818013 4.421625 27 H 4.852924 4.982393 4.319360 3.346091 3.290271 28 H 6.904232 6.710105 5.510295 4.309676 3.401030 29 H 8.276028 7.788499 6.456405 5.537267 4.507961 30 H 10.209691 9.522338 8.284724 7.749251 6.882495 31 H 9.953117 9.419201 8.134213 7.347327 6.398854 32 H 9.253589 8.507134 7.174725 6.618657 5.651011 33 O 6.104275 6.231727 5.317462 4.056927 3.550773 34 H 5.844146 6.149271 5.420041 4.197868 3.925781 16 17 18 19 20 16 H 0.000000 17 N 2.660002 0.000000 18 O 3.898441 1.245881 0.000000 19 O 2.423527 1.245790 2.177241 0.000000 20 H 4.291966 2.664631 2.428221 3.902363 0.000000 21 H 4.944284 4.567367 4.757563 5.653311 2.454745 22 H 5.522534 6.170623 6.689319 7.016696 4.637911 23 H 6.254666 7.664981 8.419227 8.260266 6.666958 24 C 4.837581 6.554251 7.451722 6.893341 6.357446 25 C 5.244571 7.148937 8.105782 7.294771 7.334806 26 H 5.602722 7.283445 8.167893 7.420394 7.518960 27 H 4.904140 6.200321 6.962167 6.696512 5.708393 28 H 5.713138 7.949441 9.006871 8.098043 7.948008 29 H 6.329730 8.830945 9.980125 8.715688 9.345364 30 H 7.922927 10.265764 11.375824 9.936011 11.202239 31 H 7.921031 10.353018 11.477930 10.158192 10.986715 32 H 6.763340 9.283517 10.460159 8.919242 10.293548 33 O 5.805371 7.554880 8.456064 7.938911 7.041586 34 H 6.031296 7.483803 8.282011 7.985039 6.696041 21 22 23 24 25 21 H 0.000000 22 H 2.332602 0.000000 23 H 4.551262 2.327585 0.000000 24 C 5.077290 4.002958 3.150925 0.000000 25 C 6.327069 5.385312 4.370212 1.384947 0.000000 26 H 6.696967 6.023750 5.222299 2.151176 1.083510 27 H 4.401879 3.623779 3.307579 1.083399 2.134033 28 H 6.484809 4.717760 3.028115 3.368066 3.853488 29 H 8.227111 6.744103 5.050030 3.856773 3.398089 30 H 10.506526 9.452476 7.973583 5.627096 4.361487 31 H 9.955578 8.568300 6.804727 5.034628 4.020127 32 H 9.611547 8.514324 7.085775 5.038071 4.023638 33 O 5.322340 3.400460 2.301356 4.254588 5.255376 34 H 4.864290 2.945377 2.392687 4.760950 5.896807 26 27 28 29 30 26 H 0.000000 27 H 2.467255 0.000000 28 H 4.936986 4.265260 0.000000 29 H 4.290965 4.940161 2.467289 0.000000 30 H 4.432160 6.495252 5.975009 3.623937 0.000000 31 H 4.454513 6.021450 4.690537 2.347807 1.780367 32 H 4.459171 6.025930 4.683315 2.331975 1.780093 33 O 6.277449 4.744763 2.185118 4.645231 8.098684 34 H 6.867277 5.064389 3.134103 5.590675 8.995499 31 32 33 34 31 H 0.000000 32 H 1.785688 0.000000 33 O 6.858819 6.791745 0.000000 34 H 7.781815 7.711362 0.964722 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.235003 -2.479366 0.456709 2 8 0 4.249629 -2.203108 -0.538002 3 6 0 3.480731 -1.082978 -0.392516 4 6 0 3.582099 -0.183680 0.668509 5 6 0 2.750206 0.934874 0.714163 6 6 0 1.801955 1.181117 -0.278323 7 6 0 0.956134 2.406754 -0.315269 8 6 0 -0.401079 2.406668 -0.564164 9 6 0 -1.359164 1.373757 -0.319674 10 6 0 -2.669513 1.515505 -0.858891 11 6 0 -3.648291 0.571222 -0.669955 12 6 0 -3.369482 -0.568255 0.100465 13 6 0 -2.101825 -0.728347 0.681201 14 6 0 -1.124195 0.215380 0.474833 15 1 0 -0.163408 0.076432 0.947735 16 1 0 -1.906811 -1.596218 1.294964 17 7 0 -4.375044 -1.552629 0.304238 18 8 0 -5.473280 -1.423746 -0.269770 19 8 0 -4.133719 -2.520632 1.050379 20 1 0 -4.629863 0.694790 -1.104461 21 1 0 -2.894507 2.396449 -1.448940 22 1 0 -0.820380 3.335124 -0.941083 23 1 0 1.480800 3.311242 -0.592303 24 6 0 1.708404 0.256747 -1.331617 25 6 0 2.533762 -0.853595 -1.394896 26 1 0 2.457876 -1.554564 -2.217622 27 1 0 0.981087 0.419394 -2.117944 28 1 0 2.806013 1.623575 1.544301 29 1 0 4.295090 -0.342128 1.465722 30 1 0 5.721780 -3.400545 0.145284 31 1 0 5.975119 -1.677101 0.513067 32 1 0 4.776490 -2.623708 1.438218 33 8 0 1.316710 3.214836 1.701171 34 1 0 0.622826 3.872052 1.569715 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5059340 0.1661659 0.1378549 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1426.2522164350 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.45D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.13D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999983 -0.005641 0.000757 0.001498 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= 21003948. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1230. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2461 193. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 5.03D-13 for 1273 1228. Error on total polarization charges = 0.02533 SCF Done: E(RB3LYP) = -935.941002890 A.U. after 15 cycles NFock= 15 Conv=0.45D-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 -0.000046108 0.000032465 0.000009906 2 8 0.000112830 0.000012662 -0.000038575 3 6 0.000011233 -0.000016274 0.000018239 4 6 0.000076765 0.000271631 -0.000282942 5 6 -0.000449423 -0.000765258 0.000466046 6 6 0.000027840 0.001893585 -0.000846498 7 6 0.001151243 -0.001362609 -0.001189049 8 6 -0.000072221 -0.000087797 0.000048751 9 6 0.000965063 -0.000114175 -0.000030991 10 6 0.000009673 0.000208990 0.000169155 11 6 -0.000143019 -0.000203560 0.000069147 12 6 -0.000037412 0.000043701 -0.000049719 13 6 0.000171652 0.000038420 -0.000147462 14 6 0.000135857 -0.000297991 0.000395695 15 1 -0.000169948 0.000105470 0.000564441 16 1 0.000036858 0.000074843 -0.000010393 17 7 -0.000041566 -0.000011441 0.000029007 18 8 0.000292395 0.000300090 -0.000073692 19 8 -0.000251427 -0.000245286 0.000069118 20 1 0.000029882 0.000029688 -0.000019461 21 1 -0.000013003 0.000007352 0.000026195 22 1 -0.000019613 -0.000085898 0.000084347 23 1 -0.000462044 -0.000393791 0.000019011 24 6 -0.000185607 0.000251949 0.000538980 25 6 0.000006555 0.000050101 -0.000062965 26 1 0.000015916 -0.000013557 -0.000057117 27 1 -0.000248711 0.000076919 0.000051835 28 1 -0.000475748 0.000417867 0.000677979 29 1 -0.000033426 0.000011460 0.000069564 30 1 -0.000002708 0.000000959 0.000007517 31 1 0.000008554 -0.000002987 -0.000019923 32 1 -0.000003044 -0.000019656 -0.000025576 33 8 -0.000598062 -0.000284351 -0.000052111 34 1 0.000200774 0.000076480 -0.000408459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001893585 RMS 0.000377814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003470464 RMS 0.000509000 Search for a saddle point. Step number 37 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 23 24 28 29 30 32 33 34 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 --- -0.01522 0.00215 0.00286 0.00354 0.00545 Eigenvalues --- 0.01261 0.01275 0.01432 0.01544 0.01720 Eigenvalues --- 0.01744 0.01794 0.01813 0.01939 0.02009 Eigenvalues --- 0.02137 0.02272 0.02330 0.02337 0.02471 Eigenvalues --- 0.02542 0.02616 0.02755 0.02819 0.02970 Eigenvalues --- 0.03090 0.03339 0.03973 0.06274 0.07548 Eigenvalues --- 0.08520 0.08557 0.09786 0.10872 0.10914 Eigenvalues --- 0.11047 0.11251 0.11390 0.11534 0.11722 Eigenvalues --- 0.11855 0.12428 0.12567 0.12758 0.14728 Eigenvalues --- 0.17277 0.17609 0.17677 0.18272 0.18452 Eigenvalues --- 0.18730 0.19119 0.19703 0.19988 0.21878 Eigenvalues --- 0.21982 0.23330 0.24781 0.25815 0.26970 Eigenvalues --- 0.27894 0.31539 0.32078 0.32262 0.32882 Eigenvalues --- 0.33066 0.33834 0.34168 0.34745 0.35206 Eigenvalues --- 0.35309 0.35460 0.35518 0.35591 0.35864 Eigenvalues --- 0.36145 0.36510 0.36699 0.37164 0.38544 Eigenvalues --- 0.39229 0.40294 0.40745 0.42738 0.43694 Eigenvalues --- 0.44131 0.44803 0.46096 0.46501 0.48497 Eigenvalues --- 0.48573 0.51856 0.51884 0.52130 0.64432 Eigenvalues --- 2.61869 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D26 D35 1 0.81022 0.27566 -0.19341 -0.17843 0.15105 D32 D36 D41 D40 D34 1 -0.14193 -0.14101 0.14061 0.11050 0.10773 RFO step: Lambda0=1.256710597D-05 Lambda=-2.80566202D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06211408 RMS(Int)= 0.00094954 Iteration 2 RMS(Cart)= 0.00154271 RMS(Int)= 0.00001939 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00001938 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69690 0.00005 0.00000 0.00031 0.00031 2.69722 R2 2.05495 -0.00000 0.00000 -0.00003 -0.00003 2.05492 R3 2.06541 -0.00002 0.00000 -0.00013 -0.00013 2.06528 R4 2.06528 0.00001 0.00000 -0.00002 -0.00002 2.06526 R5 2.58213 -0.00004 0.00000 -0.00075 -0.00075 2.58138 R6 2.63533 -0.00014 0.00000 0.00117 0.00116 2.63649 R7 2.64165 -0.00001 0.00000 -0.00038 -0.00038 2.64127 R8 2.63567 -0.00015 0.00000 -0.00199 -0.00199 2.63368 R9 2.04319 -0.00001 0.00000 -0.00007 -0.00007 2.04311 R10 2.63537 0.00003 0.00000 0.00287 0.00287 2.63824 R11 2.04104 0.00017 0.00000 0.00131 0.00131 2.04235 R12 2.81497 0.00028 0.00000 -0.00314 -0.00314 2.81183 R13 2.65413 -0.00009 0.00000 -0.00094 -0.00094 2.65320 R14 2.60753 0.00080 0.00000 -0.00020 -0.00020 2.60733 R15 2.04416 -0.00032 0.00000 -0.00019 -0.00018 2.04398 R16 4.16128 -0.00066 0.00000 0.01269 0.01271 4.17399 R17 2.70211 -0.00042 0.00000 -0.00111 -0.00111 2.70100 R18 2.05269 0.00004 0.00000 0.00003 0.00003 2.05272 R19 2.69103 -0.00018 0.00000 -0.00088 -0.00087 2.69015 R20 2.69131 -0.00090 0.00000 -0.00231 -0.00231 2.68900 R21 2.59476 0.00002 0.00000 0.00023 0.00023 2.59499 R22 2.04828 0.00002 0.00000 0.00002 0.00002 2.04830 R23 2.65215 0.00011 0.00000 0.00047 0.00047 2.65262 R24 2.04191 0.00000 0.00000 -0.00001 -0.00001 2.04190 R25 2.65225 0.00004 0.00000 0.00053 0.00053 2.65278 R26 2.68692 -0.00005 0.00000 -0.00022 -0.00022 2.68669 R27 2.59723 0.00007 0.00000 -0.00035 -0.00035 2.59689 R28 2.04225 -0.00001 0.00000 -0.00003 -0.00003 2.04221 R29 2.04060 0.00008 0.00000 0.00036 0.00036 2.04096 R30 2.35437 0.00002 0.00000 0.00018 0.00018 2.35455 R31 2.35420 0.00002 0.00000 0.00016 0.00016 2.35436 R32 4.34893 0.00064 0.00000 0.01545 0.01542 4.36435 R33 2.61717 0.00010 0.00000 0.00047 0.00047 2.61764 R34 2.04733 -0.00017 0.00000 -0.00063 -0.00063 2.04669 R35 2.04754 0.00000 0.00000 -0.00001 -0.00001 2.04753 R36 1.82306 0.00001 0.00000 0.00031 0.00031 1.82337 A1 1.84777 -0.00001 0.00000 -0.00018 -0.00018 1.84758 A2 1.94057 0.00003 0.00000 0.00001 0.00001 1.94057 A3 1.94105 -0.00001 0.00000 -0.00014 -0.00014 1.94091 A4 1.91075 -0.00000 0.00000 0.00011 0.00011 1.91086 A5 1.91041 -0.00001 0.00000 -0.00009 -0.00009 1.91032 A6 1.91212 0.00001 0.00000 0.00028 0.00028 1.91240 A7 2.06349 0.00009 0.00000 0.00060 0.00060 2.06409 A8 2.17577 0.00003 0.00000 -0.00022 -0.00022 2.17556 A9 2.02569 0.00003 0.00000 0.00021 0.00022 2.02590 A10 2.08173 -0.00005 0.00000 0.00001 0.00000 2.08173 A11 2.09291 -0.00018 0.00000 -0.00139 -0.00139 2.09152 A12 2.11113 0.00009 0.00000 0.00041 0.00041 2.11154 A13 2.07912 0.00009 0.00000 0.00097 0.00097 2.08010 A14 2.12219 0.00043 0.00000 0.00218 0.00218 2.12437 A15 2.10101 -0.00038 0.00000 -0.00080 -0.00080 2.10021 A16 2.05956 -0.00005 0.00000 -0.00143 -0.00143 2.05813 A17 2.15199 -0.00013 0.00000 -0.00962 -0.00964 2.14235 A18 2.05194 -0.00033 0.00000 -0.00164 -0.00166 2.05028 A19 2.07726 0.00044 0.00000 0.01050 0.01047 2.08774 A20 2.16871 0.00347 0.00000 0.00964 0.00964 2.17835 A21 2.00306 -0.00165 0.00000 -0.00692 -0.00694 1.99612 A22 1.75814 -0.00244 0.00000 -0.01375 -0.01376 1.74438 A23 2.01632 -0.00147 0.00000 0.00057 0.00056 2.01688 A24 1.90314 0.00022 0.00000 0.00270 0.00273 1.90587 A25 2.25010 0.00206 0.00000 -0.00371 -0.00373 2.24637 A26 2.02887 -0.00106 0.00000 0.00133 0.00131 2.03018 A27 2.00218 -0.00100 0.00000 0.00174 0.00172 2.00390 A28 2.07134 0.00013 0.00000 0.00470 0.00469 2.07603 A29 2.18021 -0.00049 0.00000 -0.00750 -0.00751 2.17270 A30 2.03087 0.00036 0.00000 0.00251 0.00251 2.03338 A31 2.13574 -0.00021 0.00000 -0.00219 -0.00219 2.13355 A32 2.06922 0.00008 0.00000 0.00109 0.00109 2.07031 A33 2.07816 0.00013 0.00000 0.00111 0.00111 2.07927 A34 2.08550 -0.00005 0.00000 0.00037 0.00036 2.08587 A35 2.11014 0.00003 0.00000 0.00012 0.00012 2.11025 A36 2.08755 0.00002 0.00000 -0.00048 -0.00048 2.08707 A37 2.09345 0.00001 0.00000 0.00067 0.00067 2.09412 A38 2.09471 -0.00006 0.00000 -0.00061 -0.00061 2.09410 A39 2.09497 0.00006 0.00000 -0.00006 -0.00006 2.09491 A40 2.09672 -0.00017 0.00000 -0.00135 -0.00135 2.09537 A41 2.08240 0.00011 0.00000 0.00048 0.00048 2.08288 A42 2.10405 0.00006 0.00000 0.00085 0.00085 2.10490 A43 2.12340 0.00007 0.00000 0.00009 0.00010 2.12349 A44 2.08951 -0.00061 0.00000 -0.00539 -0.00540 2.08412 A45 2.07006 0.00054 0.00000 0.00527 0.00527 2.07533 A46 2.07803 -0.00005 0.00000 0.00006 0.00006 2.07809 A47 2.07920 0.00002 0.00000 0.00006 0.00006 2.07926 A48 2.12596 0.00003 0.00000 -0.00012 -0.00012 2.12583 A49 2.12025 0.00002 0.00000 -0.00000 -0.00000 2.12025 A50 2.08313 0.00010 0.00000 0.00134 0.00134 2.08447 A51 2.07976 -0.00012 0.00000 -0.00137 -0.00138 2.07838 A52 2.09729 0.00012 0.00000 0.00091 0.00091 2.09820 A53 2.07803 -0.00007 0.00000 -0.00050 -0.00050 2.07753 A54 2.10787 -0.00004 0.00000 -0.00041 -0.00041 2.10745 A55 1.57824 0.00021 0.00000 0.01077 0.01066 1.58890 A56 1.45750 0.00033 0.00000 -0.01135 -0.01124 1.44627 D1 -3.13997 0.00002 0.00000 0.00764 0.00764 -3.13233 D2 -1.06627 0.00003 0.00000 0.00766 0.00766 -1.05861 D3 1.06967 0.00005 0.00000 0.00793 0.00793 1.07760 D4 -0.00608 0.00012 0.00000 -0.00769 -0.00769 -0.01376 D5 3.13761 0.00001 0.00000 -0.00845 -0.00845 3.12916 D6 3.13503 0.00005 0.00000 0.00217 0.00218 3.13721 D7 -0.01326 0.00015 0.00000 0.00152 0.00152 -0.01175 D8 -0.00871 0.00016 0.00000 0.00296 0.00297 -0.00575 D9 3.12618 0.00026 0.00000 0.00231 0.00230 3.12848 D10 3.14088 -0.00003 0.00000 -0.00099 -0.00099 3.13989 D11 -0.00186 -0.00001 0.00000 -0.00417 -0.00418 -0.00604 D12 0.00126 -0.00014 0.00000 -0.00171 -0.00171 -0.00045 D13 -3.14148 -0.00012 0.00000 -0.00489 -0.00490 3.13681 D14 0.00646 0.00013 0.00000 0.00082 0.00081 0.00727 D15 3.11603 0.00036 0.00000 -0.00127 -0.00130 3.11473 D16 -3.12855 0.00003 0.00000 0.00146 0.00146 -3.12709 D17 -0.01898 0.00026 0.00000 -0.00063 -0.00065 -0.01963 D18 -3.06973 -0.00010 0.00000 0.00689 0.00681 -3.06291 D19 0.00324 -0.00043 0.00000 -0.00567 -0.00566 -0.00241 D20 0.10316 -0.00032 0.00000 0.00893 0.00887 0.11203 D21 -3.10706 -0.00065 0.00000 -0.00363 -0.00360 -3.11066 D22 -2.35545 -0.00060 0.00000 -0.08882 -0.08881 -2.44426 D23 1.26305 -0.00087 0.00000 -0.09628 -0.09625 1.16680 D24 -0.22502 -0.00029 0.00000 -0.09153 -0.09157 -0.31659 D25 0.85571 -0.00024 0.00000 -0.07562 -0.07561 0.78010 D26 -1.80898 -0.00051 0.00000 -0.08308 -0.08305 -1.89203 D27 2.98614 0.00007 0.00000 -0.07834 -0.07837 2.90777 D28 -0.01087 0.00046 0.00000 0.00694 0.00694 -0.00394 D29 3.14086 0.00030 0.00000 0.01088 0.01089 -3.13143 D30 3.06513 0.00012 0.00000 -0.00586 -0.00593 3.05920 D31 -0.06631 -0.00004 0.00000 -0.00192 -0.00197 -0.06829 D32 0.47518 -0.00042 0.00000 0.02388 0.02388 0.49905 D33 -2.73931 -0.00051 0.00000 0.01261 0.01260 -2.72671 D34 3.13664 -0.00018 0.00000 0.02960 0.02961 -3.11694 D35 -0.07785 -0.00027 0.00000 0.01832 0.01833 -0.05952 D36 -1.58882 0.00023 0.00000 0.03363 0.03362 -1.55520 D37 1.47987 0.00014 0.00000 0.02235 0.02235 1.50221 D38 -2.98805 -0.00113 0.00000 -0.05288 -0.05289 -3.04094 D39 -0.68097 0.00160 0.00000 -0.04853 -0.04853 -0.72951 D40 -2.96435 -0.00054 0.00000 0.00516 0.00517 -2.95918 D41 0.22087 -0.00057 0.00000 0.01326 0.01326 0.23412 D42 0.24922 -0.00044 0.00000 0.01631 0.01631 0.26553 D43 -2.84875 -0.00047 0.00000 0.02441 0.02440 -2.82435 D44 -3.14051 0.00010 0.00000 0.01044 0.01047 -3.13003 D45 0.01405 0.00001 0.00000 0.00940 0.00943 0.02348 D46 -0.03883 0.00011 0.00000 0.00278 0.00277 -0.03606 D47 3.11573 0.00002 0.00000 0.00173 0.00172 3.11745 D48 3.12523 -0.00003 0.00000 -0.00967 -0.00964 3.11559 D49 0.00606 -0.00010 0.00000 -0.00816 -0.00815 -0.00209 D50 0.02635 -0.00005 0.00000 -0.00180 -0.00180 0.02456 D51 -3.09282 -0.00012 0.00000 -0.00029 -0.00030 -3.09312 D52 0.02091 -0.00008 0.00000 -0.00140 -0.00139 0.01951 D53 -3.12291 -0.00009 0.00000 -0.00082 -0.00082 -3.12373 D54 -3.13371 0.00001 0.00000 -0.00035 -0.00034 -3.13406 D55 0.00565 0.00000 0.00000 0.00023 0.00023 0.00589 D56 0.01085 -0.00001 0.00000 -0.00109 -0.00109 0.00976 D57 3.14071 -0.00001 0.00000 -0.00137 -0.00137 3.13934 D58 -3.12855 -0.00001 0.00000 -0.00166 -0.00166 -3.13020 D59 0.00131 -0.00000 0.00000 -0.00194 -0.00194 -0.00063 D60 -0.02286 0.00006 0.00000 0.00200 0.00200 -0.02086 D61 3.11230 -0.00000 0.00000 -0.00010 -0.00010 3.11221 D62 3.13047 0.00006 0.00000 0.00229 0.00228 3.13276 D63 -0.01755 -0.00000 0.00000 0.00019 0.00019 -0.01736 D64 0.06925 -0.00043 0.00000 -0.00829 -0.00829 0.06096 D65 -3.07356 -0.00038 0.00000 -0.00766 -0.00766 -3.08122 D66 -3.08409 -0.00043 0.00000 -0.00857 -0.00857 -3.09265 D67 0.05629 -0.00037 0.00000 -0.00794 -0.00794 0.04835 D68 0.00340 -0.00002 0.00000 -0.00047 -0.00047 0.00293 D69 3.12281 0.00003 0.00000 -0.00209 -0.00209 3.12072 D70 -3.13168 0.00004 0.00000 0.00165 0.00165 -3.13003 D71 -0.01226 0.00009 0.00000 0.00003 0.00003 -0.01223 D72 1.80595 -0.00012 0.00000 0.04754 0.04758 1.85353 D73 0.00875 -0.00018 0.00000 -0.00334 -0.00336 0.00539 D74 -3.13168 -0.00020 0.00000 -0.00010 -0.00011 -3.13179 D75 3.14022 -0.00002 0.00000 -0.00726 -0.00728 3.13293 D76 -0.00022 -0.00004 0.00000 -0.00402 -0.00403 -0.00425 Item Value Threshold Converged? Maximum Force 0.003470 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.236039 0.001800 NO RMS Displacement 0.062656 0.001200 NO Predicted change in Energy=-1.421655D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014009 0.161860 0.853397 2 8 0 -0.146876 -0.798320 1.456171 3 6 0 1.040984 -0.363435 1.971771 4 6 0 1.482685 0.959587 1.939846 5 6 0 2.713259 1.293512 2.502459 6 6 0 3.533162 0.332873 3.097449 7 6 0 4.804093 0.677093 3.790458 8 6 0 5.968633 -0.058614 3.711337 9 6 0 6.431782 -0.886801 2.642448 10 6 0 7.556102 -1.731695 2.862900 11 6 0 8.065638 -2.544450 1.880295 12 6 0 7.482136 -2.535093 0.603648 13 6 0 6.393427 -1.690265 0.336065 14 6 0 5.882579 -0.890214 1.329751 15 1 0 5.057302 -0.233057 1.098396 16 1 0 5.969647 -1.671302 -0.657892 17 7 0 8.003340 -3.370498 -0.421914 18 8 0 8.935543 -4.151574 -0.151046 19 8 0 7.515496 -3.302262 -1.566272 20 1 0 8.910078 -3.189525 2.076085 21 1 0 8.015828 -1.738599 3.844466 22 1 0 6.666844 0.054656 4.535725 23 1 0 4.676227 1.252300 4.697488 24 6 0 3.071333 -0.992917 3.113082 25 6 0 1.847346 -1.339071 2.564630 26 1 0 1.498503 -2.364537 2.591262 27 1 0 3.677689 -1.762284 3.575069 28 1 0 3.074521 2.311239 2.460312 29 1 0 0.886784 1.734289 1.477607 30 1 0 -1.889855 -0.393106 0.525705 31 1 0 -1.315699 0.927809 1.572236 32 1 0 -0.539760 0.636094 -0.009502 33 8 0 5.159546 2.691514 2.957108 34 1 0 6.018019 2.740286 3.394882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427305 0.000000 3 C 2.397851 1.366009 0.000000 4 C 2.837291 2.445332 1.395172 0.000000 5 C 4.229961 3.694707 2.413215 1.393683 0.000000 6 C 5.073636 4.185221 2.821869 2.436652 1.396095 7 C 6.537744 5.669024 4.307123 3.812653 2.531897 8 C 7.548093 6.559908 5.234570 4.929365 3.726538 9 C 7.729178 6.685344 5.457510 5.328823 4.312861 10 C 9.003913 7.885807 6.716622 6.706819 5.721444 11 C 9.529880 8.406797 7.356014 7.457686 6.615512 12 C 8.917421 7.870514 6.933707 7.070475 6.403583 13 C 7.652980 6.695205 5.751926 5.805964 5.209590 14 C 6.992617 6.031480 4.912303 4.811761 4.023492 15 H 6.089072 5.246999 4.112249 3.861130 3.129911 16 H 7.376714 6.530177 5.737365 5.814004 5.420517 17 N 9.768139 8.750390 7.952770 8.175970 7.634782 18 O 10.890739 9.814163 9.010018 9.275823 8.683713 19 O 9.518791 8.609113 7.941898 8.176247 7.793407 20 H 10.545816 9.387788 8.361836 8.508811 7.660286 21 H 9.700319 8.556741 7.351633 7.320501 6.253952 22 H 8.518599 7.525822 6.196689 5.867963 4.615167 23 H 6.953048 6.162265 4.822356 4.229537 2.945012 24 C 4.809335 3.624927 2.412707 2.777149 2.393498 25 C 3.656291 2.344785 1.397701 2.409806 2.772033 26 H 3.964288 2.539438 2.144179 3.387388 3.855495 27 H 5.755160 4.477305 3.388150 3.860127 3.379128 28 H 4.890612 4.588579 3.395265 2.152160 1.080766 29 H 2.544638 2.735511 2.160653 1.081169 2.140238 30 H 1.087417 2.016914 3.268303 3.899179 5.285915 31 H 1.092898 2.087855 2.716780 2.822605 4.151091 32 H 1.092888 2.088085 2.724565 2.827523 4.162245 33 O 6.995536 6.526092 5.221700 4.189714 2.854021 34 H 7.909288 7.367922 6.035661 5.085005 3.716317 6 7 8 9 10 6 C 0.000000 7 C 1.487956 0.000000 8 C 2.541975 1.379738 0.000000 9 C 3.177519 2.532402 1.429309 0.000000 10 C 4.527858 3.773086 2.457459 1.423567 0.000000 11 C 5.504887 4.966360 3.732228 2.449115 1.373211 12 C 5.480754 5.257928 4.252219 2.824326 2.398987 13 C 4.460879 4.479197 3.772956 2.442628 2.781803 14 C 3.184408 3.110412 2.524067 1.422958 2.420603 15 H 2.576721 2.853014 2.772799 2.168104 3.406376 16 H 4.904667 5.163458 4.657351 3.423632 3.862184 17 N 6.788473 6.660500 5.673832 4.246041 3.698067 18 O 7.736195 7.477992 6.361830 4.973045 4.103967 19 O 7.129059 7.202884 6.384919 4.972144 4.699563 20 H 6.508586 5.894822 4.596602 3.430052 2.139532 21 H 4.994329 4.019170 2.651618 2.163240 1.083913 22 H 3.459191 2.100641 1.086252 2.127461 2.603876 23 H 2.170730 1.081627 2.088373 3.446870 4.534713 24 C 1.404012 2.500045 3.102447 3.394904 4.552091 25 C 2.433366 3.782846 4.465368 4.607348 5.730010 26 H 3.416443 4.649355 5.153048 5.150103 6.096620 27 H 2.153762 2.695503 2.858231 3.036656 3.943375 28 H 2.128434 2.726012 3.944256 4.640241 6.049130 29 H 3.404581 4.670359 5.833458 6.242913 7.642767 30 H 6.045662 7.524153 8.486222 8.600813 9.822444 31 H 5.117780 6.514232 7.655734 8.028799 9.351343 32 H 5.131646 6.557297 7.529040 7.612782 8.910674 33 O 2.868450 2.208781 2.964234 3.810765 5.031614 34 H 3.472552 2.426286 2.817166 3.727347 4.758920 11 12 13 14 15 11 C 0.000000 12 C 1.403706 0.000000 13 C 2.431166 1.403788 0.000000 14 C 2.793804 2.406540 1.374213 0.000000 15 H 3.873498 3.379935 2.118923 1.080029 0.000000 16 H 3.405578 2.150637 1.080693 2.137383 2.446522 17 N 2.446713 1.421736 2.447353 3.703751 4.564430 18 O 2.732386 2.301080 3.571789 4.706360 5.653020 19 O 3.571521 2.301785 2.734311 4.107474 4.750073 20 H 1.080525 2.152991 3.407196 3.874222 4.953833 21 H 2.123639 3.379664 3.865670 3.405040 4.308182 22 H 3.970300 4.778360 4.555947 3.433092 3.806394 23 H 5.817215 6.243156 5.534391 4.169809 3.912157 24 C 5.373090 5.303842 4.385707 3.330753 2.929235 25 C 6.370903 6.084963 5.075105 4.243760 3.698233 26 H 6.607957 6.307420 5.431467 4.794284 4.408731 27 H 4.768452 4.888802 4.227478 3.265501 3.221146 28 H 6.987516 6.808906 5.616013 4.405980 3.501383 29 H 8.366941 7.905067 6.584360 5.645161 4.626821 30 H 10.274971 9.613969 8.386378 7.829709 6.972559 31 H 10.008044 9.504301 8.234868 7.428271 6.495173 32 H 9.366967 8.647727 7.321232 6.735700 5.771479 33 O 6.084423 6.184708 5.252839 3.999980 3.466753 34 H 5.866442 6.145262 5.396951 4.178952 3.877834 16 17 18 19 20 16 H 0.000000 17 N 2.660613 0.000000 18 O 3.899383 1.245975 0.000000 19 O 2.423806 1.245874 2.177321 0.000000 20 H 4.292524 2.663630 2.426170 3.901837 0.000000 21 H 4.945969 4.567850 4.757357 5.654331 2.456022 22 H 5.517125 6.172203 6.693668 7.015944 4.648294 23 H 6.237025 7.658213 8.417358 8.248647 6.672860 24 C 4.804234 6.517191 7.417588 6.854196 6.323874 25 C 5.242937 7.137395 8.094913 7.283295 7.317447 26 H 5.570341 7.239067 8.125473 7.373508 7.475122 27 H 4.814489 6.105201 6.872967 6.598006 5.626887 28 H 5.828000 8.054975 9.107071 8.212615 8.028684 29 H 6.480270 8.961718 10.103387 8.864077 9.432675 30 H 8.050246 10.374881 11.479256 10.064799 11.263312 31 H 8.050162 10.454499 11.569693 10.282691 11.035072 32 H 6.936632 9.444968 10.617117 9.100622 10.405983 33 O 5.723517 7.500196 8.411102 7.869994 7.030598 34 H 5.990778 7.473360 8.281503 7.960394 6.727993 21 22 23 24 25 21 H 0.000000 22 H 2.348054 0.000000 23 H 4.563557 2.328750 0.000000 24 C 5.053611 4.006123 3.182299 0.000000 25 C 6.312509 5.390292 4.389403 1.385196 0.000000 26 H 6.666171 6.028696 5.255057 2.151147 1.083504 27 H 4.346560 3.627558 3.368177 1.083064 2.133132 28 H 6.537093 4.722742 2.948181 3.368021 3.852481 29 H 8.275641 6.751470 4.995981 3.858067 3.398506 30 H 10.533142 9.460330 7.951388 5.627405 4.361048 31 H 9.967454 8.559535 6.765771 5.030849 4.016023 32 H 9.679376 8.540041 7.052800 5.044225 4.028115 33 O 5.345246 3.423010 2.309515 4.237923 5.231666 34 H 4.924812 2.989165 2.389831 4.764365 5.892791 26 27 28 29 30 26 H 0.000000 27 H 2.465651 0.000000 28 H 4.935977 4.266156 0.000000 29 H 4.291248 4.941106 2.466733 0.000000 30 H 4.431032 6.493907 5.975049 3.625141 0.000000 31 H 4.449460 6.015136 4.687919 2.347402 1.780365 32 H 4.463439 6.032268 4.687122 2.335070 1.780016 33 O 6.253058 4.734353 2.176866 4.621872 8.069737 34 H 6.865206 5.077672 3.117962 5.569340 8.976903 31 32 33 34 31 H 0.000000 32 H 1.785798 0.000000 33 O 6.852541 6.745933 0.000000 34 H 7.771134 7.682572 0.964884 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.327492 -2.410422 0.431677 2 8 0 4.284624 -2.193797 -0.518428 3 6 0 3.507476 -1.078606 -0.382879 4 6 0 3.647160 -0.133153 0.633542 5 6 0 2.800237 0.972982 0.672774 6 6 0 1.797687 1.163927 -0.279862 7 6 0 0.945204 2.382875 -0.317960 8 6 0 -0.407975 2.389560 -0.587292 9 6 0 -1.372907 1.363674 -0.343592 10 6 0 -2.674624 1.494777 -0.904739 11 6 0 -3.657251 0.556982 -0.703012 12 6 0 -3.390094 -0.562624 0.100418 13 6 0 -2.129589 -0.711027 0.700189 14 6 0 -1.148748 0.226339 0.481653 15 1 0 -0.192141 0.104120 0.967891 16 1 0 -1.944008 -1.562871 1.338796 17 7 0 -4.400978 -1.538331 0.318230 18 8 0 -5.495425 -1.416578 -0.264707 19 8 0 -4.168447 -2.491698 1.085839 20 1 0 -4.633143 0.670022 -1.152891 21 1 0 -2.889793 2.360484 -1.520468 22 1 0 -0.818126 3.319391 -0.970874 23 1 0 1.475824 3.290855 -0.570805 24 6 0 1.671530 0.197096 -1.290095 25 6 0 2.510443 -0.903718 -1.346677 26 1 0 2.408329 -1.637990 -2.136865 27 1 0 0.910478 0.318669 -2.051045 28 1 0 2.885019 1.697308 1.470408 29 1 0 4.401025 -0.247313 1.400080 30 1 0 5.815495 -3.334726 0.131692 31 1 0 6.052928 -1.593175 0.415110 32 1 0 4.925167 -2.522418 1.441626 33 8 0 1.282708 3.148483 1.726214 34 1 0 0.625864 3.842709 1.593524 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5160966 0.1637801 0.1369170 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1425.4735825415 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.39D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.19D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999992 0.003899 -0.000534 -0.001231 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= 20813868. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1755. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1589 1018. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1755. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-13 for 1357 1222. Error on total polarization charges = 0.02529 SCF Done: E(RB3LYP) = -935.941164622 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 0.000033648 -0.000019684 -0.000036599 2 8 -0.000054845 -0.000011565 0.000017741 3 6 0.000022796 0.000097082 -0.000044956 4 6 -0.000025600 -0.000173404 -0.000155579 5 6 -0.000013364 -0.000381658 0.000213307 6 6 -0.000283984 0.002407252 -0.001278338 7 6 0.000502023 -0.001254569 -0.000498392 8 6 -0.000410709 -0.000003111 0.000249924 9 6 0.001135491 -0.000053604 0.000280758 10 6 0.000004999 0.000258843 -0.000014294 11 6 -0.000164806 -0.000254856 -0.000021890 12 6 -0.000069183 0.000051193 0.000147455 13 6 0.000126925 0.000073325 -0.000131901 14 6 -0.000023918 -0.000456196 0.000045301 15 1 -0.000044360 -0.000172378 -0.000014974 16 1 0.000052070 0.000054549 -0.000020048 17 7 0.000069892 -0.000091130 -0.000115480 18 8 0.000172932 0.000300666 -0.000092298 19 8 -0.000208611 -0.000223951 0.000154596 20 1 0.000029620 0.000038816 -0.000018625 21 1 0.000010710 0.000027880 -0.000006240 22 1 -0.000084523 -0.000039726 0.000076218 23 1 -0.000104376 -0.000385498 0.000271809 24 6 -0.000251648 0.000053109 0.000484732 25 6 0.000006384 -0.000023167 0.000047283 26 1 0.000027367 -0.000015873 -0.000057975 27 1 -0.000010028 -0.000005390 0.000011126 28 1 -0.000408569 -0.000125184 0.000447126 29 1 -0.000041814 0.000024470 0.000070679 30 1 -0.000002678 0.000000310 -0.000003032 31 1 0.000002775 0.000001617 0.000000372 32 1 0.000004986 0.000002086 -0.000002652 33 8 -0.000318488 0.000417761 0.000587437 34 1 0.000318884 -0.000118012 -0.000592591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002407252 RMS 0.000373617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002754948 RMS 0.000427395 Search for a saddle point. Step number 38 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 24 25 27 28 29 30 32 33 34 35 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 --- -0.01516 0.00206 0.00337 0.00364 0.00688 Eigenvalues --- 0.01274 0.01302 0.01433 0.01543 0.01719 Eigenvalues --- 0.01743 0.01796 0.01811 0.01960 0.02008 Eigenvalues --- 0.02139 0.02267 0.02329 0.02338 0.02473 Eigenvalues --- 0.02543 0.02610 0.02741 0.02820 0.02978 Eigenvalues --- 0.03096 0.03334 0.03980 0.06278 0.07457 Eigenvalues --- 0.08520 0.08557 0.09761 0.10870 0.10914 Eigenvalues --- 0.11039 0.11251 0.11388 0.11548 0.11748 Eigenvalues --- 0.11887 0.12427 0.12566 0.12758 0.14715 Eigenvalues --- 0.17281 0.17605 0.17680 0.18272 0.18456 Eigenvalues --- 0.18735 0.19120 0.19706 0.19991 0.21878 Eigenvalues --- 0.21983 0.23299 0.24787 0.25809 0.26990 Eigenvalues --- 0.27900 0.31543 0.32081 0.32266 0.32882 Eigenvalues --- 0.33065 0.33834 0.34168 0.34745 0.35204 Eigenvalues --- 0.35299 0.35459 0.35513 0.35590 0.35864 Eigenvalues --- 0.36144 0.36511 0.36688 0.37164 0.38547 Eigenvalues --- 0.39233 0.40292 0.40746 0.42744 0.43695 Eigenvalues --- 0.44131 0.44797 0.46096 0.46500 0.48497 Eigenvalues --- 0.48575 0.51855 0.51884 0.52130 0.64432 Eigenvalues --- 2.61107 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D26 D41 1 0.80761 0.27797 -0.18714 -0.17310 0.14838 D35 D36 D32 D40 D43 1 0.14745 -0.14539 -0.14475 0.11978 0.10261 RFO step: Lambda0=5.242014696D-07 Lambda=-2.30707978D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01225167 RMS(Int)= 0.00004237 Iteration 2 RMS(Cart)= 0.00005232 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69722 -0.00003 0.00000 -0.00009 -0.00009 2.69713 R2 2.05492 0.00000 0.00000 0.00001 0.00001 2.05493 R3 2.06528 0.00000 0.00000 0.00004 0.00004 2.06531 R4 2.06526 -0.00000 0.00000 -0.00002 -0.00002 2.06524 R5 2.58138 0.00003 0.00000 0.00010 0.00010 2.58148 R6 2.63649 -0.00013 0.00000 -0.00013 -0.00013 2.63636 R7 2.64127 -0.00010 0.00000 0.00002 0.00002 2.64129 R8 2.63368 0.00016 0.00000 0.00026 0.00026 2.63394 R9 2.04311 0.00001 0.00000 0.00002 0.00002 2.04314 R10 2.63824 -0.00024 0.00000 -0.00034 -0.00034 2.63790 R11 2.04235 -0.00027 0.00000 -0.00042 -0.00042 2.04193 R12 2.81183 0.00054 0.00000 -0.00026 -0.00026 2.81157 R13 2.65320 0.00013 0.00000 0.00034 0.00034 2.65353 R14 2.60733 0.00074 0.00000 -0.00084 -0.00084 2.60649 R15 2.04398 -0.00007 0.00000 -0.00002 -0.00002 2.04396 R16 4.17399 -0.00003 0.00000 0.00475 0.00475 4.17874 R17 2.70100 0.00049 0.00000 0.00094 0.00094 2.70194 R18 2.05272 -0.00000 0.00000 0.00003 0.00003 2.05275 R19 2.69015 -0.00007 0.00000 -0.00053 -0.00053 2.68962 R20 2.68900 0.00011 0.00000 -0.00002 -0.00002 2.68898 R21 2.59499 0.00006 0.00000 0.00027 0.00027 2.59526 R22 2.04830 -0.00000 0.00000 -0.00001 -0.00001 2.04828 R23 2.65262 -0.00012 0.00000 -0.00036 -0.00036 2.65226 R24 2.04190 -0.00000 0.00000 -0.00001 -0.00001 2.04189 R25 2.65278 -0.00009 0.00000 -0.00031 -0.00031 2.65246 R26 2.68669 0.00006 0.00000 0.00084 0.00084 2.68754 R27 2.59689 0.00005 0.00000 0.00022 0.00022 2.59710 R28 2.04221 -0.00000 0.00000 -0.00001 -0.00001 2.04220 R29 2.04096 -0.00007 0.00000 0.00003 0.00003 2.04098 R30 2.35455 -0.00008 0.00000 -0.00045 -0.00045 2.35410 R31 2.35436 -0.00007 0.00000 -0.00042 -0.00042 2.35394 R32 4.36435 0.00036 0.00000 0.00305 0.00305 4.36740 R33 2.61764 -0.00005 0.00000 -0.00025 -0.00025 2.61739 R34 2.04669 0.00000 0.00000 -0.00002 -0.00002 2.04668 R35 2.04753 0.00000 0.00000 0.00001 0.00001 2.04753 R36 1.82337 0.00001 0.00000 -0.00001 -0.00001 1.82336 A1 1.84758 -0.00000 0.00000 0.00001 0.00001 1.84759 A2 1.94057 -0.00001 0.00000 -0.00010 -0.00010 1.94047 A3 1.94091 -0.00000 0.00000 0.00007 0.00007 1.94098 A4 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A5 1.91032 0.00001 0.00000 0.00002 0.00002 1.91033 A6 1.91240 0.00000 0.00000 0.00000 0.00000 1.91240 A7 2.06409 -0.00001 0.00000 -0.00002 -0.00002 2.06407 A8 2.17556 0.00008 0.00000 0.00016 0.00016 2.17571 A9 2.02590 0.00001 0.00000 -0.00008 -0.00008 2.02582 A10 2.08173 -0.00010 0.00000 -0.00008 -0.00008 2.08165 A11 2.09152 0.00007 0.00000 0.00029 0.00029 2.09182 A12 2.11154 -0.00003 0.00000 -0.00016 -0.00016 2.11139 A13 2.08010 -0.00004 0.00000 -0.00014 -0.00014 2.07996 A14 2.12437 0.00011 0.00000 -0.00025 -0.00025 2.12412 A15 2.10021 -0.00015 0.00000 -0.00054 -0.00054 2.09967 A16 2.05813 0.00005 0.00000 0.00076 0.00076 2.05888 A17 2.14235 0.00116 0.00000 0.00006 0.00006 2.14241 A18 2.05028 -0.00027 0.00000 -0.00005 -0.00005 2.05023 A19 2.08774 -0.00091 0.00000 -0.00017 -0.00017 2.08757 A20 2.17835 0.00222 0.00000 0.00073 0.00073 2.17908 A21 1.99612 -0.00080 0.00000 0.00003 0.00003 1.99615 A22 1.74438 -0.00106 0.00000 -0.00101 -0.00101 1.74338 A23 2.01688 -0.00127 0.00000 -0.00062 -0.00062 2.01626 A24 1.90587 -0.00001 0.00000 0.00102 0.00102 1.90689 A25 2.24637 0.00275 0.00000 -0.00007 -0.00007 2.24630 A26 2.03018 -0.00148 0.00000 -0.00049 -0.00049 2.02968 A27 2.00390 -0.00127 0.00000 0.00021 0.00021 2.00411 A28 2.07603 -0.00055 0.00000 0.00023 0.00023 2.07625 A29 2.17270 0.00075 0.00000 -0.00051 -0.00051 2.17219 A30 2.03338 -0.00020 0.00000 0.00021 0.00021 2.03360 A31 2.13355 0.00012 0.00000 -0.00008 -0.00008 2.13348 A32 2.07031 -0.00007 0.00000 0.00007 0.00007 2.07037 A33 2.07927 -0.00005 0.00000 0.00001 0.00001 2.07928 A34 2.08587 0.00001 0.00000 -0.00014 -0.00014 2.08572 A35 2.11025 0.00000 0.00000 0.00006 0.00006 2.11031 A36 2.08707 -0.00001 0.00000 0.00008 0.00008 2.08715 A37 2.09412 -0.00001 0.00000 0.00033 0.00033 2.09445 A38 2.09410 0.00002 0.00000 -0.00012 -0.00012 2.09398 A39 2.09491 -0.00001 0.00000 -0.00021 -0.00021 2.09469 A40 2.09537 -0.00001 0.00000 -0.00020 -0.00020 2.09517 A41 2.08288 0.00000 0.00000 0.00005 0.00005 2.08293 A42 2.10490 0.00001 0.00000 0.00015 0.00015 2.10505 A43 2.12349 0.00010 0.00000 -0.00012 -0.00012 2.12337 A44 2.08412 0.00003 0.00000 0.00051 0.00051 2.08463 A45 2.07533 -0.00013 0.00000 -0.00040 -0.00040 2.07493 A46 2.07809 0.00000 0.00000 -0.00019 -0.00019 2.07790 A47 2.07926 -0.00003 0.00000 -0.00011 -0.00011 2.07915 A48 2.12583 0.00002 0.00000 0.00030 0.00030 2.12613 A49 2.12025 0.00022 0.00000 0.00025 0.00025 2.12050 A50 2.08447 -0.00010 0.00000 -0.00029 -0.00029 2.08418 A51 2.07838 -0.00011 0.00000 0.00002 0.00002 2.07840 A52 2.09820 -0.00003 0.00000 -0.00017 -0.00017 2.09802 A53 2.07753 0.00002 0.00000 0.00010 0.00010 2.07763 A54 2.10745 0.00001 0.00000 0.00007 0.00007 2.10752 A55 1.58890 0.00015 0.00000 -0.00114 -0.00115 1.58775 A56 1.44627 0.00024 0.00000 0.00870 0.00871 1.45498 D1 -3.13233 0.00001 0.00000 -0.00162 -0.00162 -3.13396 D2 -1.05861 0.00001 0.00000 -0.00167 -0.00167 -1.06028 D3 1.07760 0.00000 0.00000 -0.00168 -0.00168 1.07591 D4 -0.01376 0.00009 0.00000 0.00057 0.00057 -0.01319 D5 3.12916 0.00001 0.00000 0.00041 0.00041 3.12957 D6 3.13721 -0.00001 0.00000 -0.00117 -0.00117 3.13604 D7 -0.01175 0.00010 0.00000 -0.00098 -0.00098 -0.01273 D8 -0.00575 0.00007 0.00000 -0.00101 -0.00101 -0.00676 D9 3.12848 0.00018 0.00000 -0.00082 -0.00082 3.12766 D10 3.13989 0.00001 0.00000 0.00109 0.00109 3.14098 D11 -0.00604 0.00003 0.00000 0.00060 0.00060 -0.00543 D12 -0.00045 -0.00006 0.00000 0.00094 0.00094 0.00049 D13 3.13681 -0.00004 0.00000 0.00046 0.00046 3.13726 D14 0.00727 0.00007 0.00000 -0.00035 -0.00035 0.00692 D15 3.11473 0.00028 0.00000 -0.00137 -0.00137 3.11335 D16 -3.12709 -0.00003 0.00000 -0.00054 -0.00054 -3.12762 D17 -0.01963 0.00017 0.00000 -0.00156 -0.00156 -0.02119 D18 -3.06291 0.00010 0.00000 0.00401 0.00401 -3.05890 D19 -0.00241 -0.00022 0.00000 0.00173 0.00173 -0.00068 D20 0.11203 -0.00009 0.00000 0.00504 0.00504 0.11706 D21 -3.11066 -0.00042 0.00000 0.00275 0.00275 -3.10791 D22 -2.44426 -0.00054 0.00000 -0.01282 -0.01282 -2.45708 D23 1.16680 -0.00046 0.00000 -0.01298 -0.01298 1.15381 D24 -0.31659 -0.00012 0.00000 -0.01188 -0.01188 -0.32847 D25 0.78010 -0.00024 0.00000 -0.01050 -0.01050 0.76960 D26 -1.89203 -0.00016 0.00000 -0.01066 -0.01066 -1.90269 D27 2.90777 0.00018 0.00000 -0.00956 -0.00956 2.89821 D28 -0.00394 0.00023 0.00000 -0.00180 -0.00180 -0.00574 D29 -3.13143 0.00013 0.00000 -0.00049 -0.00049 -3.13192 D30 3.05920 0.00002 0.00000 -0.00400 -0.00400 3.05521 D31 -0.06829 -0.00009 0.00000 -0.00268 -0.00268 -0.07097 D32 0.49905 -0.00027 0.00000 0.00790 0.00790 0.50695 D33 -2.72671 -0.00026 0.00000 0.00256 0.00257 -2.72415 D34 -3.11694 -0.00023 0.00000 0.00822 0.00822 -3.10872 D35 -0.05952 -0.00021 0.00000 0.00289 0.00289 -0.05663 D36 -1.55520 -0.00042 0.00000 0.00780 0.00780 -1.54741 D37 1.50221 -0.00041 0.00000 0.00247 0.00247 1.50468 D38 -3.04094 -0.00048 0.00000 0.02165 0.02165 -3.01929 D39 -0.72951 0.00149 0.00000 0.02246 0.02246 -0.70705 D40 -2.95918 -0.00052 0.00000 -0.00296 -0.00296 -2.96214 D41 0.23412 -0.00063 0.00000 -0.00137 -0.00137 0.23275 D42 0.26553 -0.00052 0.00000 0.00233 0.00233 0.26786 D43 -2.82435 -0.00063 0.00000 0.00392 0.00392 -2.82043 D44 -3.13003 -0.00006 0.00000 0.00154 0.00154 -3.12849 D45 0.02348 -0.00011 0.00000 0.00110 0.00110 0.02458 D46 -0.03606 0.00007 0.00000 0.00005 0.00005 -0.03601 D47 3.11745 0.00002 0.00000 -0.00039 -0.00039 3.11706 D48 3.11559 0.00007 0.00000 -0.00245 -0.00245 3.11314 D49 -0.00209 -0.00001 0.00000 -0.00213 -0.00213 -0.00422 D50 0.02456 -0.00002 0.00000 -0.00089 -0.00089 0.02366 D51 -3.09312 -0.00010 0.00000 -0.00058 -0.00058 -3.09370 D52 0.01951 -0.00006 0.00000 0.00084 0.00084 0.02035 D53 -3.12373 -0.00006 0.00000 -0.00017 -0.00017 -3.12389 D54 -3.13406 -0.00002 0.00000 0.00128 0.00128 -3.13277 D55 0.00589 -0.00001 0.00000 0.00028 0.00028 0.00617 D56 0.00976 0.00002 0.00000 -0.00091 -0.00091 0.00885 D57 3.13934 0.00002 0.00000 -0.00133 -0.00133 3.13800 D58 -3.13020 0.00001 0.00000 0.00008 0.00008 -3.13013 D59 -0.00063 0.00001 0.00000 -0.00034 -0.00034 -0.00097 D60 -0.02086 0.00002 0.00000 0.00009 0.00009 -0.02077 D61 3.11221 -0.00001 0.00000 0.00073 0.00073 3.11294 D62 3.13276 0.00003 0.00000 0.00051 0.00051 3.13327 D63 -0.01736 -0.00001 0.00000 0.00116 0.00116 -0.01621 D64 0.06096 -0.00035 0.00000 0.00873 0.00873 0.06969 D65 -3.08122 -0.00035 0.00000 0.00883 0.00883 -3.07239 D66 -3.09265 -0.00035 0.00000 0.00831 0.00831 -3.08434 D67 0.04835 -0.00036 0.00000 0.00841 0.00841 0.05676 D68 0.00293 -0.00002 0.00000 0.00083 0.00083 0.00376 D69 3.12072 0.00006 0.00000 0.00053 0.00053 3.12125 D70 -3.13003 0.00001 0.00000 0.00018 0.00018 -3.12984 D71 -0.01223 0.00009 0.00000 -0.00012 -0.00012 -0.01235 D72 1.85353 -0.00012 0.00000 -0.01996 -0.01995 1.83359 D73 0.00539 -0.00009 0.00000 0.00050 0.00050 0.00589 D74 -3.13179 -0.00011 0.00000 0.00099 0.00099 -3.13080 D75 3.13293 0.00001 0.00000 -0.00082 -0.00082 3.13211 D76 -0.00425 -0.00001 0.00000 -0.00033 -0.00033 -0.00458 Item Value Threshold Converged? Maximum Force 0.002755 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.059017 0.001800 NO RMS Displacement 0.012259 0.001200 NO Predicted change in Energy=-1.130721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.025667 0.166521 0.866064 2 8 0 -0.154795 -0.795264 1.460724 3 6 0 1.035301 -0.361375 1.972125 4 6 0 1.475611 0.962120 1.943866 5 6 0 2.708193 1.295324 2.502847 6 6 0 3.531129 0.333260 3.090886 7 6 0 4.801905 0.676325 3.784458 8 6 0 5.964089 -0.062910 3.711574 9 6 0 6.431379 -0.891136 2.643852 10 6 0 7.553445 -1.737439 2.868526 11 6 0 8.067433 -2.548693 1.886804 12 6 0 7.491323 -2.535134 0.607051 13 6 0 6.404961 -1.688889 0.335312 14 6 0 5.888988 -0.891105 1.328332 15 1 0 5.065244 -0.233144 1.093761 16 1 0 5.986651 -1.667398 -0.660901 17 7 0 8.018314 -3.367919 -0.418304 18 8 0 8.942092 -4.156690 -0.142015 19 8 0 7.543561 -3.289156 -1.567242 20 1 0 8.910263 -3.194949 2.085591 21 1 0 8.008187 -1.746589 3.852384 22 1 0 6.659392 0.050916 4.538358 23 1 0 4.674483 1.256436 4.688410 24 6 0 3.071298 -0.993463 3.101391 25 6 0 1.845573 -1.338807 2.556659 26 1 0 1.498149 -2.364834 2.580192 27 1 0 3.680505 -1.763977 3.557663 28 1 0 3.068087 2.313347 2.461891 29 1 0 0.876929 1.738072 1.487324 30 1 0 -1.901959 -0.388150 0.539046 31 1 0 -1.325686 0.928412 1.589926 32 1 0 -0.555529 0.645783 0.003709 33 8 0 5.163363 2.688438 2.941506 34 1 0 6.030114 2.727559 3.363651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427259 0.000000 3 C 2.397839 1.366060 0.000000 4 C 2.837434 2.445414 1.395102 0.000000 5 C 4.230245 3.695035 2.413480 1.393823 0.000000 6 C 5.073661 4.185336 2.821933 2.436447 1.395916 7 C 6.537394 5.668702 4.306817 3.812307 2.531662 8 C 7.550249 6.560748 5.235238 4.931725 3.729166 9 C 7.738650 6.692285 5.463472 5.337056 4.320023 10 C 9.013107 7.892184 6.721852 6.714364 5.727813 11 C 9.544568 8.417903 7.364952 7.468680 6.624004 12 C 8.938968 7.887904 6.947581 7.085665 6.414419 13 C 7.677140 6.715319 5.768422 5.823554 5.222051 14 C 7.010330 6.045993 4.924771 4.826098 4.034528 15 H 6.108255 5.263026 4.126549 3.877730 3.142837 16 H 7.407259 6.555857 5.757984 5.835122 5.434639 17 N 9.794665 8.772059 7.969689 8.193659 7.646983 18 O 10.911581 9.829614 9.021716 9.289857 8.693747 19 O 9.554808 8.640183 7.965957 8.198856 7.807936 20 H 10.559803 9.398097 8.370009 8.519117 7.668267 21 H 9.705083 8.559167 7.353594 7.324896 6.258148 22 H 8.518171 7.524693 6.195638 5.867986 4.615607 23 H 6.949098 6.160305 4.820702 4.225154 2.940152 24 C 4.809093 3.624741 2.412480 2.776758 2.393459 25 C 3.656248 2.344779 1.397711 2.409700 2.772302 26 H 3.964295 2.539485 2.144253 3.387335 3.855767 27 H 5.754961 4.477174 3.387968 3.859728 3.378957 28 H 4.890230 4.588329 3.395029 2.151776 1.080542 29 H 2.544722 2.735498 2.160506 1.081181 2.140290 30 H 1.087423 2.016882 3.268322 3.899325 5.286219 31 H 1.092916 2.087759 2.717330 2.823770 4.152135 32 H 1.092876 2.088084 2.723925 2.826625 4.161668 33 O 6.997973 6.527764 5.223214 4.192252 2.856755 34 H 7.910810 7.367802 6.035397 5.086852 3.718526 6 7 8 9 10 6 C 0.000000 7 C 1.487819 0.000000 8 C 2.541947 1.379294 0.000000 9 C 3.179690 2.532410 1.429807 0.000000 10 C 4.529488 3.773084 2.457810 1.423285 0.000000 11 C 5.507587 4.966438 3.732688 2.448937 1.373352 12 C 5.484547 5.257599 4.252340 2.823964 2.398843 13 C 4.465555 4.478909 3.773237 2.442635 2.781824 14 C 3.188286 3.109846 2.524161 1.422948 2.420516 15 H 2.581245 2.852425 2.773057 2.168424 3.406441 16 H 4.910002 5.163126 4.657620 3.423705 3.862202 17 N 6.793230 6.660661 5.674400 4.246130 3.698354 18 O 7.738851 7.477725 6.362207 4.972784 4.104201 19 O 7.135801 7.202944 6.385084 4.971998 4.699358 20 H 6.511064 5.895041 4.597111 3.429880 2.139690 21 H 4.994967 4.019374 2.651969 2.163024 1.083905 22 H 3.458456 2.099943 1.086266 2.128052 2.604973 23 H 2.170621 1.081617 2.087574 3.446587 4.534720 24 C 1.404190 2.499955 3.099435 3.392633 4.549437 25 C 2.433579 3.782610 4.463621 4.608430 5.730268 26 H 3.416654 4.649054 5.150097 5.149039 6.094536 27 H 2.153740 2.695190 2.851680 3.027245 3.933863 28 H 2.128565 2.726747 3.949067 4.649038 6.057447 29 H 3.404363 4.670071 5.836953 6.253175 7.652631 30 H 6.045724 7.523802 8.487958 8.609746 9.831161 31 H 5.118177 6.513592 7.656692 8.037012 9.358448 32 H 5.131190 6.557217 7.533653 7.625573 8.924259 33 O 2.869385 2.211294 2.967167 3.809175 5.030528 34 H 3.471598 2.427579 2.812850 3.711344 4.743616 11 12 13 14 15 11 C 0.000000 12 C 1.403515 0.000000 13 C 2.431091 1.403622 0.000000 14 C 2.793763 2.406357 1.374327 0.000000 15 H 3.873477 3.379631 2.118792 1.080042 0.000000 16 H 3.405456 2.150513 1.080687 2.137572 2.446408 17 N 2.446848 1.422183 2.447446 3.703967 4.564404 18 O 2.732542 2.301146 3.571403 4.706103 5.652549 19 O 3.571157 2.301918 2.734406 4.107628 4.749969 20 H 1.080521 2.152866 3.407086 3.874176 4.953806 21 H 2.123767 3.379518 3.865677 3.404952 4.308298 22 H 3.971308 4.778592 4.556013 3.432957 3.806212 23 H 5.817225 6.242442 5.533439 4.168583 3.910632 24 C 5.371716 5.304254 4.387268 3.330705 2.929929 25 C 6.373701 6.091523 5.083793 4.249521 3.705245 26 H 6.608335 6.311927 5.438124 4.797760 4.413359 27 H 4.759484 4.880894 4.220408 3.257180 3.214306 28 H 6.997401 6.820060 5.628050 4.417120 3.513549 29 H 8.380888 7.923722 6.605326 5.662030 4.645704 30 H 10.289469 9.635762 8.410609 7.846961 6.990969 31 H 10.020433 9.523751 8.257555 7.445173 6.514551 32 H 9.386491 8.673758 7.349087 6.756364 5.792565 33 O 6.080589 6.176956 5.243549 3.992743 3.458242 34 H 5.845561 6.117999 5.368086 4.154175 3.853458 16 17 18 19 20 16 H 0.000000 17 N 2.660504 0.000000 18 O 3.898775 1.245737 0.000000 19 O 2.423948 1.245654 2.177103 0.000000 20 H 4.292335 2.663642 2.426559 3.901275 0.000000 21 H 4.945970 4.568106 4.757729 5.654002 2.456225 22 H 5.517017 6.172812 6.694816 7.015425 4.649529 23 H 6.235841 7.657963 8.417091 8.247860 6.673179 24 C 4.807111 6.519147 7.415653 6.860575 6.322334 25 C 5.254444 7.146358 8.098388 7.299143 7.319632 26 H 5.580120 7.246359 8.126097 7.389356 7.474835 27 H 4.808733 6.098978 6.862725 6.596516 5.618278 28 H 5.840905 8.067035 9.118423 8.225072 8.038280 29 H 6.505486 8.983426 10.121750 8.890859 9.446008 30 H 8.081244 10.402277 11.500399 10.102976 11.277148 31 H 8.079277 10.478635 11.588147 10.315965 11.046377 32 H 6.970842 9.476217 10.643768 9.140399 10.425291 33 O 5.712132 7.491231 8.404920 7.856576 7.027524 34 H 5.959408 7.443855 8.256039 7.924966 6.708561 21 22 23 24 25 21 H 0.000000 22 H 2.349645 0.000000 23 H 4.564064 2.327156 0.000000 24 C 5.050155 4.003751 3.186044 0.000000 25 C 6.310547 5.388071 4.391171 1.385062 0.000000 26 H 6.661929 6.025669 5.258068 2.151070 1.083507 27 H 4.337741 3.623447 3.374830 1.083055 2.133014 28 H 6.543786 4.725228 2.941931 3.368080 3.852499 29 H 8.281981 6.752198 4.990024 3.857687 3.398372 30 H 10.537294 9.459599 7.948049 5.627193 4.361022 31 H 9.969731 8.557144 6.760934 5.031063 4.016434 32 H 9.688807 8.542365 7.047861 5.043475 4.027586 33 O 5.347166 3.427034 2.311127 4.237771 5.232069 34 H 4.916262 2.990041 2.399359 4.761237 5.890412 26 27 28 29 30 26 H 0.000000 27 H 2.465594 0.000000 28 H 4.935997 4.266186 0.000000 29 H 4.291166 4.940717 2.466150 0.000000 30 H 4.431060 6.493755 5.974678 3.625227 0.000000 31 H 4.449734 6.015222 4.688667 2.348954 1.780387 32 H 4.463146 6.031709 4.685512 2.333698 1.780021 33 O 6.252992 4.733130 2.181950 4.625080 8.071927 34 H 6.861849 5.072692 3.123836 5.572702 8.977963 31 32 33 34 31 H 0.000000 32 H 1.785806 0.000000 33 O 6.858004 6.746023 0.000000 34 H 7.777584 7.680736 0.964880 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.346917 -2.396898 0.427385 2 8 0 4.298299 -2.187725 -0.517979 3 6 0 3.516353 -1.075980 -0.381221 4 6 0 3.656730 -0.126973 0.631691 5 6 0 2.805466 0.975966 0.671889 6 6 0 1.798137 1.160117 -0.276773 7 6 0 0.943760 2.377481 -0.317616 8 6 0 -0.407471 2.383195 -0.594374 9 6 0 -1.374500 1.358789 -0.349842 10 6 0 -2.674024 1.488570 -0.915646 11 6 0 -3.658571 0.553029 -0.711867 12 6 0 -3.395502 -0.561813 0.099167 13 6 0 -2.137238 -0.708817 0.703582 14 6 0 -1.154144 0.225683 0.482202 15 1 0 -0.199130 0.104253 0.971789 16 1 0 -1.954885 -1.557417 1.347406 17 7 0 -4.409126 -1.534524 0.320536 18 8 0 -5.498180 -1.419335 -0.273226 19 8 0 -4.183706 -2.478076 1.101912 20 1 0 -4.632989 0.664891 -1.165212 21 1 0 -2.886299 2.351415 -1.536362 22 1 0 -0.815543 3.312764 -0.980835 23 1 0 1.474152 3.286877 -0.565766 24 6 0 1.670295 0.188741 -1.282672 25 6 0 2.513357 -0.908681 -1.340183 26 1 0 2.410273 -1.645849 -2.127549 27 1 0 0.905050 0.305005 -2.040228 28 1 0 2.890695 1.701726 1.467867 29 1 0 4.414753 -0.235752 1.394921 30 1 0 5.836895 -3.320420 0.128191 31 1 0 6.069091 -1.576910 0.403940 32 1 0 4.950398 -2.506701 1.439855 33 8 0 1.271660 3.140464 1.731813 34 1 0 0.599449 3.820706 1.603761 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5181154 0.1631219 0.1366736 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1425.1106070594 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.39D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.23D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000696 0.000194 -0.000325 Ang= 0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 20813868. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1018. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1604 1324. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 893. Iteration 1 A^-1*A deviation from orthogonality is 4.32D-15 for 2279 2256. Error on total polarization charges = 0.02528 SCF Done: E(RB3LYP) = -935.941180695 A.U. after 13 cycles NFock= 13 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 0.000006000 0.000003539 -0.000029069 2 8 0.000032273 0.000006038 0.000008991 3 6 -0.000021816 0.000022467 -0.000023881 4 6 0.000023556 -0.000034811 -0.000167966 5 6 -0.000262683 -0.000510231 0.000052535 6 6 -0.000085806 0.002210808 -0.001190553 7 6 0.000170888 -0.001305278 -0.000445868 8 6 -0.000046069 0.000007731 -0.000022691 9 6 0.000974831 0.000089106 0.000363896 10 6 0.000055020 0.000170209 -0.000013295 11 6 -0.000168855 -0.000241041 0.000033689 12 6 -0.000016995 -0.000030143 0.000038357 13 6 0.000094884 0.000124933 -0.000076607 14 6 0.000007174 -0.000531968 0.000023423 15 1 -0.000051997 -0.000168976 0.000038171 16 1 0.000052649 0.000070573 -0.000022407 17 7 -0.000008471 0.000009296 0.000030345 18 8 0.000294661 0.000250884 -0.000071931 19 8 -0.000277332 -0.000250432 0.000058360 20 1 0.000033162 0.000037518 -0.000013706 21 1 0.000010159 0.000018399 -0.000001540 22 1 -0.000033396 -0.000091409 0.000037680 23 1 -0.000177100 -0.000364695 0.000243634 24 6 -0.000218542 0.000110900 0.000596244 25 6 -0.000009820 -0.000029548 -0.000009040 26 1 0.000030658 -0.000013077 -0.000066990 27 1 -0.000031996 0.000002032 0.000022219 28 1 -0.000335014 0.000033531 0.000526940 29 1 -0.000034665 0.000023721 0.000070056 30 1 -0.000001741 0.000004528 -0.000000729 31 1 0.000007014 0.000004279 -0.000010347 32 1 0.000001312 -0.000003930 -0.000010680 33 8 -0.000251772 0.000461795 0.000537061 34 1 0.000239832 -0.000086748 -0.000504305 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210808 RMS 0.000349003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002734200 RMS 0.000424743 Search for a saddle point. Step number 39 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 24 25 27 28 29 30 32 33 34 35 36 37 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 --- -0.01495 0.00266 0.00321 0.00358 0.00739 Eigenvalues --- 0.01274 0.01291 0.01433 0.01542 0.01720 Eigenvalues --- 0.01743 0.01798 0.01813 0.01960 0.02010 Eigenvalues --- 0.02141 0.02265 0.02326 0.02338 0.02474 Eigenvalues --- 0.02543 0.02612 0.02742 0.02822 0.02983 Eigenvalues --- 0.03102 0.03338 0.04004 0.06288 0.07442 Eigenvalues --- 0.08520 0.08557 0.09748 0.10870 0.10914 Eigenvalues --- 0.11041 0.11251 0.11384 0.11559 0.11765 Eigenvalues --- 0.11927 0.12430 0.12566 0.12758 0.14709 Eigenvalues --- 0.17282 0.17605 0.17681 0.18272 0.18467 Eigenvalues --- 0.18751 0.19121 0.19709 0.19992 0.21878 Eigenvalues --- 0.21982 0.23303 0.24795 0.25797 0.27017 Eigenvalues --- 0.27907 0.31546 0.32087 0.32272 0.32882 Eigenvalues --- 0.33064 0.33835 0.34168 0.34747 0.35203 Eigenvalues --- 0.35305 0.35460 0.35515 0.35590 0.35864 Eigenvalues --- 0.36144 0.36512 0.36679 0.37165 0.38555 Eigenvalues --- 0.39247 0.40294 0.40746 0.42754 0.43695 Eigenvalues --- 0.44131 0.44795 0.46096 0.46479 0.48497 Eigenvalues --- 0.48577 0.51855 0.51884 0.52130 0.64431 Eigenvalues --- 2.59686 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D26 D41 1 0.80951 0.28146 -0.17837 -0.16315 0.14672 D36 D35 D32 D40 D43 1 -0.14592 0.14450 -0.14335 0.11710 0.10258 RFO step: Lambda0=6.231055186D-08 Lambda=-2.79609551D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01947736 RMS(Int)= 0.00007908 Iteration 2 RMS(Cart)= 0.00014622 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69713 0.00001 0.00000 0.00009 0.00009 2.69722 R2 2.05493 -0.00000 0.00000 -0.00001 -0.00001 2.05492 R3 2.06531 -0.00000 0.00000 -0.00004 -0.00004 2.06527 R4 2.06524 -0.00000 0.00000 -0.00001 -0.00001 2.06523 R5 2.58148 -0.00003 0.00000 -0.00029 -0.00029 2.58119 R6 2.63636 -0.00009 0.00000 0.00021 0.00021 2.63657 R7 2.64129 -0.00006 0.00000 0.00010 0.00010 2.64139 R8 2.63394 0.00004 0.00000 -0.00039 -0.00039 2.63355 R9 2.04314 0.00001 0.00000 -0.00002 -0.00002 2.04312 R10 2.63790 -0.00010 0.00000 0.00021 0.00021 2.63811 R11 2.04193 -0.00010 0.00000 0.00051 0.00051 2.04243 R12 2.81157 0.00042 0.00000 -0.00086 -0.00086 2.81071 R13 2.65353 0.00006 0.00000 -0.00008 -0.00008 2.65346 R14 2.60649 0.00104 0.00000 0.00078 0.00078 2.60727 R15 2.04396 -0.00007 0.00000 -0.00003 -0.00003 2.04393 R16 4.17874 0.00005 0.00000 -0.00015 -0.00015 4.17859 R17 2.70194 0.00033 0.00000 -0.00021 -0.00021 2.70173 R18 2.05275 -0.00000 0.00000 -0.00001 -0.00001 2.05274 R19 2.68962 0.00001 0.00000 -0.00011 -0.00011 2.68951 R20 2.68898 0.00004 0.00000 0.00010 0.00010 2.68908 R21 2.59526 0.00003 0.00000 0.00005 0.00005 2.59531 R22 2.04828 0.00000 0.00000 0.00001 0.00001 2.04830 R23 2.65226 -0.00008 0.00000 0.00003 0.00003 2.65229 R24 2.04189 0.00000 0.00000 0.00002 0.00002 2.04190 R25 2.65246 -0.00003 0.00000 0.00024 0.00024 2.65270 R26 2.68754 -0.00001 0.00000 -0.00029 -0.00029 2.68725 R27 2.59710 0.00002 0.00000 -0.00023 -0.00023 2.59687 R28 2.04220 0.00000 0.00000 0.00001 0.00001 2.04221 R29 2.04098 -0.00007 0.00000 0.00008 0.00008 2.04106 R30 2.35410 0.00005 0.00000 0.00018 0.00018 2.35428 R31 2.35394 0.00004 0.00000 0.00018 0.00018 2.35413 R32 4.36740 0.00032 0.00000 -0.00213 -0.00213 4.36527 R33 2.61739 0.00001 0.00000 0.00004 0.00004 2.61743 R34 2.04668 -0.00001 0.00000 -0.00012 -0.00012 2.04656 R35 2.04753 -0.00000 0.00000 -0.00002 -0.00002 2.04752 R36 1.82336 -0.00001 0.00000 -0.00005 -0.00005 1.82331 A1 1.84759 0.00000 0.00000 -0.00006 -0.00006 1.84753 A2 1.94047 0.00000 0.00000 -0.00012 -0.00012 1.94035 A3 1.94098 -0.00000 0.00000 0.00003 0.00003 1.94101 A4 1.91086 -0.00000 0.00000 0.00007 0.00007 1.91093 A5 1.91033 0.00000 0.00000 -0.00001 -0.00001 1.91032 A6 1.91240 0.00000 0.00000 0.00009 0.00009 1.91249 A7 2.06407 0.00000 0.00000 0.00014 0.00014 2.06422 A8 2.17571 0.00004 0.00000 -0.00008 -0.00008 2.17564 A9 2.02582 0.00003 0.00000 -0.00004 -0.00004 2.02578 A10 2.08165 -0.00007 0.00000 0.00011 0.00011 2.08176 A11 2.09182 0.00000 0.00000 -0.00045 -0.00045 2.09137 A12 2.11139 0.00001 0.00000 0.00023 0.00023 2.11161 A13 2.07996 -0.00001 0.00000 0.00022 0.00022 2.08018 A14 2.12412 0.00018 0.00000 0.00050 0.00050 2.12462 A15 2.09967 -0.00013 0.00000 0.00056 0.00056 2.10023 A16 2.05888 -0.00004 0.00000 -0.00106 -0.00106 2.05782 A17 2.14241 0.00096 0.00000 -0.00170 -0.00171 2.14070 A18 2.05023 -0.00027 0.00000 -0.00012 -0.00012 2.05010 A19 2.08757 -0.00071 0.00000 0.00138 0.00137 2.08894 A20 2.17908 0.00220 0.00000 0.00203 0.00203 2.18111 A21 1.99615 -0.00085 0.00000 -0.00167 -0.00167 1.99448 A22 1.74338 -0.00109 0.00000 -0.00163 -0.00163 1.74174 A23 2.01626 -0.00119 0.00000 -0.00017 -0.00017 2.01609 A24 1.90689 0.00002 0.00000 0.00145 0.00145 1.90834 A25 2.24630 0.00273 0.00000 -0.00017 -0.00017 2.24613 A26 2.02968 -0.00139 0.00000 0.00062 0.00062 2.03030 A27 2.00411 -0.00133 0.00000 -0.00074 -0.00075 2.00337 A28 2.07625 -0.00057 0.00000 0.00071 0.00071 2.07697 A29 2.17219 0.00079 0.00000 -0.00086 -0.00086 2.17133 A30 2.03360 -0.00020 0.00000 0.00014 0.00014 2.03373 A31 2.13348 0.00013 0.00000 -0.00023 -0.00023 2.13324 A32 2.07037 -0.00007 0.00000 0.00009 0.00009 2.07047 A33 2.07928 -0.00006 0.00000 0.00015 0.00015 2.07943 A34 2.08572 0.00000 0.00000 0.00014 0.00014 2.08586 A35 2.11031 0.00000 0.00000 -0.00002 -0.00002 2.11029 A36 2.08715 -0.00000 0.00000 -0.00012 -0.00012 2.08703 A37 2.09445 -0.00004 0.00000 0.00003 0.00003 2.09448 A38 2.09398 0.00001 0.00000 -0.00011 -0.00011 2.09386 A39 2.09469 0.00002 0.00000 0.00009 0.00009 2.09478 A40 2.09517 0.00000 0.00000 -0.00020 -0.00020 2.09497 A41 2.08293 0.00000 0.00000 0.00007 0.00007 2.08301 A42 2.10505 -0.00000 0.00000 0.00013 0.00013 2.10519 A43 2.12337 0.00012 0.00000 0.00014 0.00014 2.12351 A44 2.08463 -0.00003 0.00000 -0.00058 -0.00058 2.08406 A45 2.07493 -0.00008 0.00000 0.00044 0.00044 2.07537 A46 2.07790 0.00000 0.00000 -0.00002 -0.00002 2.07788 A47 2.07915 -0.00002 0.00000 0.00005 0.00005 2.07920 A48 2.12613 0.00002 0.00000 -0.00003 -0.00003 2.12611 A49 2.12050 0.00016 0.00000 -0.00020 -0.00020 2.12030 A50 2.08418 -0.00007 0.00000 0.00016 0.00016 2.08435 A51 2.07840 -0.00009 0.00000 0.00002 0.00002 2.07842 A52 2.09802 -0.00000 0.00000 0.00015 0.00015 2.09818 A53 2.07763 0.00000 0.00000 -0.00009 -0.00009 2.07753 A54 2.10752 -0.00000 0.00000 -0.00006 -0.00006 2.10746 A55 1.58775 0.00014 0.00000 -0.00161 -0.00163 1.58612 A56 1.45498 0.00022 0.00000 0.00809 0.00810 1.46308 D1 -3.13396 0.00002 0.00000 0.00796 0.00796 -3.12600 D2 -1.06028 0.00002 0.00000 0.00794 0.00794 -1.05234 D3 1.07591 0.00002 0.00000 0.00799 0.00799 1.08390 D4 -0.01319 0.00008 0.00000 -0.00831 -0.00831 -0.02151 D5 3.12957 0.00000 0.00000 -0.00814 -0.00814 3.12143 D6 3.13604 0.00000 0.00000 -0.00066 -0.00066 3.13538 D7 -0.01273 0.00011 0.00000 -0.00049 -0.00049 -0.01322 D8 -0.00676 0.00009 0.00000 -0.00084 -0.00084 -0.00760 D9 3.12766 0.00019 0.00000 -0.00067 -0.00067 3.12699 D10 3.14098 0.00002 0.00000 0.00114 0.00114 -3.14107 D11 -0.00543 0.00003 0.00000 -0.00020 -0.00020 -0.00564 D12 0.00049 -0.00006 0.00000 0.00130 0.00130 0.00179 D13 3.13726 -0.00005 0.00000 -0.00004 -0.00004 3.13722 D14 0.00692 0.00007 0.00000 0.00030 0.00029 0.00721 D15 3.11335 0.00029 0.00000 0.00027 0.00027 3.11362 D16 -3.12762 -0.00003 0.00000 0.00012 0.00012 -3.12750 D17 -0.02119 0.00019 0.00000 0.00010 0.00010 -0.02109 D18 -3.05890 0.00006 0.00000 0.00595 0.00594 -3.05296 D19 -0.00068 -0.00025 0.00000 -0.00019 -0.00019 -0.00087 D20 0.11706 -0.00015 0.00000 0.00594 0.00594 0.12300 D21 -3.10791 -0.00046 0.00000 -0.00019 -0.00019 -3.10810 D22 -2.45708 -0.00050 0.00000 -0.02198 -0.02198 -2.47906 D23 1.15381 -0.00050 0.00000 -0.02229 -0.02229 1.13153 D24 -0.32847 -0.00008 0.00000 -0.02021 -0.02021 -0.34868 D25 0.76960 -0.00021 0.00000 -0.01565 -0.01565 0.75395 D26 -1.90269 -0.00020 0.00000 -0.01596 -0.01595 -1.91864 D27 2.89821 0.00022 0.00000 -0.01388 -0.01388 2.88433 D28 -0.00574 0.00027 0.00000 0.00065 0.00065 -0.00509 D29 -3.13192 0.00014 0.00000 0.00163 0.00163 -3.13029 D30 3.05521 0.00005 0.00000 -0.00543 -0.00544 3.04977 D31 -0.07097 -0.00008 0.00000 -0.00446 -0.00446 -0.07543 D32 0.50695 -0.00042 0.00000 0.00617 0.00617 0.51312 D33 -2.72415 -0.00033 0.00000 0.00190 0.00190 -2.72225 D34 -3.10872 -0.00033 0.00000 0.00614 0.00614 -3.10258 D35 -0.05663 -0.00024 0.00000 0.00186 0.00186 -0.05477 D36 -1.54741 -0.00055 0.00000 0.00557 0.00557 -1.54184 D37 1.50468 -0.00046 0.00000 0.00130 0.00130 1.50598 D38 -3.01929 -0.00057 0.00000 0.01974 0.01974 -2.99955 D39 -0.70705 0.00139 0.00000 0.02193 0.02193 -0.68511 D40 -2.96214 -0.00048 0.00000 -0.00472 -0.00472 -2.96687 D41 0.23275 -0.00064 0.00000 -0.00453 -0.00453 0.22822 D42 0.26786 -0.00057 0.00000 -0.00056 -0.00056 0.26730 D43 -2.82043 -0.00073 0.00000 -0.00036 -0.00036 -2.82079 D44 -3.12849 -0.00010 0.00000 0.00063 0.00063 -3.12786 D45 0.02458 -0.00014 0.00000 -0.00027 -0.00027 0.02430 D46 -0.03601 0.00008 0.00000 0.00042 0.00042 -0.03559 D47 3.11706 0.00004 0.00000 -0.00049 -0.00049 3.11657 D48 3.11314 0.00012 0.00000 -0.00136 -0.00136 3.11178 D49 -0.00422 0.00002 0.00000 -0.00152 -0.00152 -0.00573 D50 0.02366 -0.00002 0.00000 -0.00118 -0.00118 0.02248 D51 -3.09370 -0.00013 0.00000 -0.00134 -0.00134 -3.09503 D52 0.02035 -0.00008 0.00000 0.00054 0.00054 0.02089 D53 -3.12389 -0.00005 0.00000 -0.00062 -0.00062 -3.12452 D54 -3.13277 -0.00004 0.00000 0.00145 0.00145 -3.13133 D55 0.00617 -0.00001 0.00000 0.00029 0.00029 0.00645 D56 0.00885 0.00003 0.00000 -0.00077 -0.00077 0.00808 D57 3.13800 0.00004 0.00000 -0.00057 -0.00057 3.13744 D58 -3.13013 0.00001 0.00000 0.00037 0.00037 -3.12976 D59 -0.00097 0.00001 0.00000 0.00058 0.00058 -0.00040 D60 -0.02077 0.00002 0.00000 0.00002 0.00002 -0.02074 D61 3.11294 -0.00001 0.00000 0.00104 0.00104 3.11398 D62 3.13327 0.00002 0.00000 -0.00018 -0.00018 3.13309 D63 -0.01621 -0.00002 0.00000 0.00084 0.00084 -0.01537 D64 0.06969 -0.00040 0.00000 0.01346 0.01346 0.08315 D65 -3.07239 -0.00040 0.00000 0.01358 0.01358 -3.05881 D66 -3.08434 -0.00039 0.00000 0.01366 0.01366 -3.07068 D67 0.05676 -0.00040 0.00000 0.01379 0.01379 0.07055 D68 0.00376 -0.00003 0.00000 0.00098 0.00098 0.00474 D69 3.12125 0.00008 0.00000 0.00112 0.00112 3.12238 D70 -3.12984 0.00001 0.00000 -0.00005 -0.00005 -3.12989 D71 -0.01235 0.00011 0.00000 0.00009 0.00009 -0.01226 D72 1.83359 -0.00010 0.00000 -0.02003 -0.02002 1.81357 D73 0.00589 -0.00012 0.00000 -0.00122 -0.00122 0.00466 D74 -3.13080 -0.00013 0.00000 0.00014 0.00014 -3.13066 D75 3.13211 0.00001 0.00000 -0.00220 -0.00220 3.12992 D76 -0.00458 -0.00001 0.00000 -0.00083 -0.00083 -0.00541 Item Value Threshold Converged? Maximum Force 0.002734 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.069646 0.001800 NO RMS Displacement 0.019454 0.001200 NO Predicted change in Energy=-1.401651D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.045244 0.177927 0.887818 2 8 0 -0.162979 -0.789131 1.456686 3 6 0 1.028857 -0.357381 1.965432 4 6 0 1.464827 0.967871 1.949461 5 6 0 2.699436 1.298161 2.505175 6 6 0 3.529051 0.332191 3.077484 7 6 0 4.798210 0.674669 3.773327 8 6 0 5.960050 -0.066695 3.709328 9 6 0 6.433858 -0.895661 2.645208 10 6 0 7.556273 -1.739879 2.875550 11 6 0 8.075935 -2.550771 1.896479 12 6 0 7.505999 -2.538413 0.613935 13 6 0 6.419181 -1.694288 0.336830 14 6 0 5.897033 -0.897631 1.327353 15 1 0 5.072397 -0.241855 1.089631 16 1 0 6.005004 -1.674360 -0.661144 17 7 0 8.039509 -3.370338 -0.408530 18 8 0 8.953544 -4.167725 -0.124254 19 8 0 7.580247 -3.282301 -1.563183 20 1 0 8.919300 -3.195126 2.099170 21 1 0 8.007105 -1.747077 3.861230 22 1 0 6.651528 0.048754 4.539085 23 1 0 4.667830 1.259621 4.673712 24 6 0 3.073491 -0.996002 3.075619 25 6 0 1.845933 -1.338951 2.533457 26 1 0 1.501706 -2.366220 2.547431 27 1 0 3.686969 -1.769515 3.520808 28 1 0 3.056739 2.317734 2.474280 29 1 0 0.861185 1.747110 1.505242 30 1 0 -1.924437 -0.375082 0.565834 31 1 0 -1.337056 0.928787 1.626379 32 1 0 -0.589047 0.670450 0.025454 33 8 0 5.163270 2.682975 2.923081 34 1 0 6.036625 2.713642 3.332053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427306 0.000000 3 C 2.397854 1.365908 0.000000 4 C 2.837526 2.445330 1.395213 0.000000 5 C 4.230059 3.694528 2.413084 1.393617 0.000000 6 C 5.073717 4.185144 2.821903 2.436708 1.396029 7 C 6.535968 5.667710 4.306000 3.811023 2.530179 8 C 7.556117 6.564129 5.238543 4.937052 3.734223 9 C 7.757447 6.703894 5.474110 5.352391 4.333402 10 C 9.034110 7.905944 6.734001 6.730176 5.740708 11 C 9.573875 8.436616 7.380854 7.489352 6.640145 12 C 8.976484 7.910970 6.966837 7.111499 6.434216 13 C 7.715336 6.737820 5.787509 5.850922 5.243374 14 C 7.038837 6.062363 4.939448 4.848873 4.053812 15 H 6.135346 5.276684 4.138911 3.900936 3.163282 16 H 7.452264 6.581250 5.778873 5.865991 5.457860 17 N 9.838874 8.799004 7.991424 8.222325 7.668177 18 O 10.949189 9.850140 9.038040 9.314265 8.712271 19 O 9.611434 8.677157 7.995435 8.234136 7.832910 20 H 10.589476 9.417505 8.386285 8.539446 7.683826 21 H 9.720691 8.570284 7.363508 7.336703 6.267672 22 H 8.519902 7.526004 6.197021 5.869650 4.617016 23 H 6.938463 6.154946 4.815766 4.214960 2.928927 24 C 4.809216 3.624704 2.412650 2.777198 2.393430 25 C 3.656220 2.344667 1.397764 2.409921 2.771936 26 H 3.964083 2.539313 2.144235 3.387491 3.855390 27 H 5.754911 4.477036 3.388049 3.860094 3.378960 28 H 4.891002 4.588540 3.395214 2.152150 1.080810 29 H 2.545195 2.735651 2.160735 1.081170 2.140231 30 H 1.087415 2.016876 3.268200 3.899366 5.285923 31 H 1.092894 2.087701 2.714172 2.820720 4.147528 32 H 1.092870 2.088142 2.727190 2.829958 4.166193 33 O 6.997371 6.524934 5.220558 4.191419 2.857067 34 H 7.909298 7.363525 6.031300 5.085333 3.718083 6 7 8 9 10 6 C 0.000000 7 C 1.487365 0.000000 8 C 2.543245 1.379706 0.000000 9 C 3.183142 2.532575 1.429696 0.000000 10 C 4.533516 3.773984 2.458182 1.423227 0.000000 11 C 5.511841 4.966840 3.732830 2.448754 1.373380 12 C 5.488675 5.257164 4.252153 2.823861 2.398976 13 C 4.468853 4.477612 3.772744 2.442668 2.782113 14 C 3.191043 3.108428 2.523535 1.422999 2.420614 15 H 2.581280 2.849109 2.771538 2.168147 3.406351 16 H 4.912629 5.161281 4.656998 3.423777 3.862503 17 N 6.797444 6.660033 5.674061 4.245876 3.698256 18 O 7.741156 7.477080 6.362060 4.972438 4.104343 19 O 7.142305 7.202477 6.384711 4.972003 4.699148 20 H 6.515662 5.895888 4.597483 3.429740 2.139708 21 H 4.999058 4.021143 2.652771 2.163036 1.083912 22 H 3.459260 2.100700 1.086263 2.127456 2.604826 23 H 2.169076 1.081601 2.087818 3.446582 4.535801 24 C 1.404149 2.500519 3.097970 3.389306 4.548485 25 C 2.433427 3.782577 4.463997 4.610646 5.734611 26 H 3.416505 4.649384 5.149238 5.147644 6.095716 27 H 2.153751 2.696788 2.846407 3.012590 3.922850 28 H 2.128219 2.723951 3.954752 4.664768 6.072154 29 H 3.404622 4.668459 5.843485 6.272038 7.672095 30 H 6.045589 7.522232 8.493632 8.628783 9.852985 31 H 5.112791 6.505033 7.653589 8.046971 9.368752 32 H 5.136929 6.562706 7.550165 7.657481 8.959854 33 O 2.867176 2.211216 2.968792 3.807656 5.028952 34 H 3.467570 2.426067 2.806862 3.695487 4.727746 11 12 13 14 15 11 C 0.000000 12 C 1.403531 0.000000 13 C 2.431234 1.403748 0.000000 14 C 2.793633 2.406222 1.374204 0.000000 15 H 3.873414 3.379776 2.118985 1.080083 0.000000 16 H 3.405625 2.150674 1.080691 2.137542 2.446843 17 N 2.446648 1.422030 2.447483 3.703752 4.564609 18 O 2.732783 2.301079 3.571202 4.705628 5.652369 19 O 3.570729 2.301896 2.734943 4.107926 4.750899 20 H 1.080529 2.152816 3.407191 3.874053 4.953751 21 H 2.123889 3.379681 3.865964 3.405069 4.308128 22 H 3.971124 4.778112 4.555340 3.432219 3.804845 23 H 5.817842 6.241959 5.531848 4.166868 3.906884 24 C 5.369555 5.299628 4.379750 3.322424 2.916936 25 C 6.378650 6.095870 5.085866 4.249808 3.701125 26 H 6.608955 6.310277 5.433214 4.792103 4.403174 27 H 4.744663 4.860670 4.196231 3.233545 3.188069 28 H 7.016304 6.843900 5.654293 4.440865 3.540003 29 H 8.406989 7.956991 6.640763 5.690876 4.675791 30 H 10.320449 9.675507 8.450367 7.875808 7.017677 31 H 10.039157 9.552285 8.288707 7.467079 6.537552 32 H 9.431803 8.727708 7.402986 6.798754 5.832386 33 O 6.076975 6.171178 5.237025 3.988170 3.453177 34 H 5.825264 6.093547 5.342991 4.132748 3.833166 16 17 18 19 20 16 H 0.000000 17 N 2.660708 0.000000 18 O 3.898590 1.245832 0.000000 19 O 2.424982 1.245751 2.177254 0.000000 20 H 4.292457 2.663324 2.427084 3.900448 0.000000 21 H 4.946267 4.568028 4.758084 5.653616 2.456379 22 H 5.516294 6.172162 6.695126 7.013995 4.649595 23 H 6.233536 7.657280 8.416882 8.246823 6.674431 24 C 4.797639 6.514454 7.407702 6.859774 6.321637 25 C 5.255078 7.151378 8.098366 7.310364 7.325744 26 H 5.572551 7.244918 8.118695 7.394932 7.477214 27 H 4.782370 6.078400 6.839203 6.579749 5.606310 28 H 5.870261 8.092760 9.142531 8.253704 8.056175 29 H 6.546645 9.021039 10.155137 8.936219 9.471625 30 H 8.128323 10.449936 11.540833 10.164824 11.308864 31 H 8.118804 10.513958 11.616178 10.364596 11.064495 32 H 7.032145 9.537730 10.700065 9.213326 10.471469 33 O 5.704521 7.484317 8.401460 7.845563 7.024149 34 H 5.933059 7.417435 8.234543 7.892873 6.689048 21 22 23 24 25 21 H 0.000000 22 H 2.349912 0.000000 23 H 4.566303 2.327956 0.000000 24 C 5.051915 4.004447 3.191184 0.000000 25 C 6.315821 5.389065 4.392764 1.385083 0.000000 26 H 6.665555 6.026562 5.262332 2.151044 1.083499 27 H 4.333586 3.623755 3.386288 1.082992 2.132994 28 H 6.553812 4.725907 2.924503 3.367898 3.852389 29 H 8.296035 6.754013 4.976685 3.858115 3.398636 30 H 10.553555 9.461159 7.937563 5.627064 4.360765 31 H 9.973372 8.548438 6.741984 5.025737 4.012087 32 H 9.718614 8.554841 7.041888 5.049233 4.031984 33 O 5.347232 3.430088 2.310001 4.233830 5.228042 34 H 4.905185 2.989425 2.405789 4.754722 5.884146 26 27 28 29 30 26 H 0.000000 27 H 2.465541 0.000000 28 H 4.935880 4.265914 0.000000 29 H 4.291377 4.941074 2.466801 0.000000 30 H 4.430554 6.493396 5.975411 3.625724 0.000000 31 H 4.445670 6.009203 4.685462 2.348742 1.780406 32 H 4.466876 6.037818 4.690635 2.334983 1.780003 33 O 6.248403 4.728786 2.184558 4.625370 8.071178 34 H 6.854643 5.065098 3.126057 5.572845 8.976118 31 32 33 34 31 H 0.000000 32 H 1.785837 0.000000 33 O 6.856592 6.748011 0.000000 34 H 7.776002 7.681651 0.964856 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.381603 -2.371538 0.417372 2 8 0 4.314191 -2.183042 -0.511231 3 6 0 3.527099 -1.074941 -0.375946 4 6 0 3.673514 -0.115355 0.626240 5 6 0 2.816333 0.982783 0.664996 6 6 0 1.797011 1.152049 -0.273741 7 6 0 0.941687 2.368031 -0.319176 8 6 0 -0.408630 2.374858 -0.602348 9 6 0 -1.378659 1.353850 -0.356143 10 6 0 -2.677362 1.484684 -0.923442 11 6 0 -3.664123 0.552042 -0.716911 12 6 0 -3.404445 -0.560130 0.098895 13 6 0 -2.146785 -0.708030 0.704639 14 6 0 -1.161324 0.222961 0.479790 15 1 0 -0.206283 0.100991 0.969278 16 1 0 -1.966673 -1.554942 1.351317 17 7 0 -4.420692 -1.529141 0.323459 18 8 0 -5.503810 -1.421554 -0.282658 19 8 0 -4.203686 -2.462034 1.120023 20 1 0 -4.638163 0.664695 -1.170892 21 1 0 -2.887433 2.346203 -1.546756 22 1 0 -0.814384 3.303936 -0.992406 23 1 0 1.473816 3.277064 -0.564857 24 6 0 1.663348 0.170225 -1.268623 25 6 0 2.511776 -0.923163 -1.324538 26 1 0 2.404205 -1.668547 -2.103512 27 1 0 0.889879 0.275322 -2.019337 28 1 0 2.905765 1.717527 1.452589 29 1 0 4.440727 -0.212237 1.381836 30 1 0 5.877482 -3.291600 0.117266 31 1 0 6.093133 -1.543108 0.374401 32 1 0 5.004156 -2.477539 1.437501 33 8 0 1.263835 3.131341 1.730960 34 1 0 0.578135 3.798577 1.606226 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5215880 0.1622061 0.1362327 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1424.6653279695 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.37D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.29D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001327 -0.000006 -0.000419 Ang= 0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 20719152. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1378. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1355 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1378. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2503 2281. Error on total polarization charges = 0.02529 SCF Done: E(RB3LYP) = -935.941200543 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 0.000032291 -0.000011510 -0.000051138 2 8 -0.000043448 -0.000000331 0.000035672 3 6 0.000035095 0.000000720 -0.000057456 4 6 0.000043171 -0.000079716 -0.000142914 5 6 -0.000064422 -0.000295125 0.000004513 6 6 -0.000192218 0.002119793 -0.000970309 7 6 0.000224301 -0.001301303 -0.000334305 8 6 -0.000034878 0.000148009 -0.000201942 9 6 0.000814634 0.000080299 0.000319889 10 6 0.000079374 0.000181270 -0.000034762 11 6 -0.000199306 -0.000273515 0.000055535 12 6 -0.000057460 -0.000013878 0.000065695 13 6 0.000175412 0.000110563 -0.000092321 14 6 0.000026307 -0.000483768 0.000020858 15 1 -0.000005664 -0.000209955 -0.000022177 16 1 0.000065237 0.000075144 -0.000028272 17 7 0.000028398 -0.000033431 -0.000034717 18 8 0.000305427 0.000339933 -0.000097720 19 8 -0.000319117 -0.000303307 0.000129242 20 1 0.000025712 0.000028511 -0.000008519 21 1 0.000007263 0.000005979 -0.000002466 22 1 -0.000115965 -0.000029352 0.000093039 23 1 -0.000114649 -0.000413541 0.000267530 24 6 -0.000284589 0.000110158 0.000516705 25 6 -0.000008917 -0.000018416 -0.000000306 26 1 0.000021476 -0.000013406 -0.000062797 27 1 -0.000025621 -0.000018277 0.000026656 28 1 -0.000463956 -0.000098458 0.000491688 29 1 -0.000044739 0.000019508 0.000077414 30 1 0.000002276 0.000003484 -0.000018001 31 1 -0.000004388 -0.000000947 -0.000010801 32 1 0.000007809 0.000009294 -0.000007352 33 8 -0.000123534 0.000357035 0.000516289 34 1 0.000208686 0.000008537 -0.000442449 ------------------------------------------------------------------- Cartesian Forces: Max 0.002119793 RMS 0.000328493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002917426 RMS 0.000434499 Search for a saddle point. Step number 40 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 24 25 27 28 29 30 32 33 34 35 36 37 38 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 --- -0.01496 0.00169 0.00316 0.00364 0.00859 Eigenvalues --- 0.01275 0.01301 0.01443 0.01547 0.01722 Eigenvalues --- 0.01742 0.01800 0.01817 0.01952 0.02010 Eigenvalues --- 0.02133 0.02266 0.02323 0.02338 0.02471 Eigenvalues --- 0.02543 0.02614 0.02743 0.02823 0.02987 Eigenvalues --- 0.03106 0.03332 0.04034 0.06286 0.07388 Eigenvalues --- 0.08520 0.08557 0.09742 0.10869 0.10915 Eigenvalues --- 0.11042 0.11251 0.11382 0.11569 0.11779 Eigenvalues --- 0.11982 0.12431 0.12567 0.12758 0.14704 Eigenvalues --- 0.17285 0.17604 0.17682 0.18272 0.18480 Eigenvalues --- 0.18778 0.19123 0.19711 0.19993 0.21878 Eigenvalues --- 0.21980 0.23313 0.24799 0.25757 0.27039 Eigenvalues --- 0.27913 0.31550 0.32091 0.32281 0.32882 Eigenvalues --- 0.33061 0.33835 0.34168 0.34750 0.35201 Eigenvalues --- 0.35309 0.35463 0.35516 0.35590 0.35864 Eigenvalues --- 0.36143 0.36513 0.36669 0.37166 0.38567 Eigenvalues --- 0.39252 0.40297 0.40747 0.42761 0.43694 Eigenvalues --- 0.44130 0.44793 0.46095 0.46464 0.48497 Eigenvalues --- 0.48579 0.51855 0.51884 0.52131 0.64430 Eigenvalues --- 2.56928 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D26 D41 1 0.80873 0.27832 -0.18888 -0.16930 0.14578 D35 D36 D32 D40 D43 1 0.14343 -0.14327 -0.13985 0.11503 0.10607 RFO step: Lambda0=3.629259504D-07 Lambda=-2.95442497D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02330511 RMS(Int)= 0.00010114 Iteration 2 RMS(Cart)= 0.00019484 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69722 -0.00000 0.00000 0.00005 0.00005 2.69727 R2 2.05492 0.00000 0.00000 -0.00000 -0.00000 2.05492 R3 2.06527 -0.00000 0.00000 -0.00004 -0.00004 2.06523 R4 2.06523 0.00000 0.00000 0.00002 0.00002 2.06525 R5 2.58119 0.00002 0.00000 -0.00013 -0.00013 2.58106 R6 2.63657 -0.00009 0.00000 0.00004 0.00004 2.63661 R7 2.64139 -0.00011 0.00000 0.00004 0.00004 2.64143 R8 2.63355 0.00007 0.00000 -0.00011 -0.00011 2.63344 R9 2.04312 0.00001 0.00000 0.00001 0.00001 2.04312 R10 2.63811 -0.00005 0.00000 -0.00010 -0.00010 2.63801 R11 2.04243 -0.00026 0.00000 -0.00013 -0.00013 2.04231 R12 2.81071 0.00048 0.00000 -0.00057 -0.00057 2.81015 R13 2.65346 0.00011 0.00000 0.00025 0.00025 2.65371 R14 2.60727 0.00087 0.00000 0.00060 0.00060 2.60786 R15 2.04393 -0.00008 0.00000 0.00011 0.00011 2.04404 R16 4.17859 0.00005 0.00000 -0.00066 -0.00066 4.17793 R17 2.70173 0.00043 0.00000 -0.00043 -0.00043 2.70130 R18 2.05274 -0.00001 0.00000 -0.00000 -0.00000 2.05274 R19 2.68951 0.00005 0.00000 0.00027 0.00027 2.68978 R20 2.68908 0.00010 0.00000 0.00054 0.00054 2.68962 R21 2.59531 0.00002 0.00000 -0.00008 -0.00008 2.59523 R22 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R23 2.65229 -0.00012 0.00000 -0.00001 -0.00001 2.65227 R24 2.04190 0.00000 0.00000 0.00003 0.00003 2.04194 R25 2.65270 -0.00009 0.00000 0.00007 0.00007 2.65277 R26 2.68725 0.00001 0.00000 -0.00031 -0.00031 2.68693 R27 2.59687 0.00006 0.00000 -0.00011 -0.00011 2.59675 R28 2.04221 0.00000 0.00000 0.00001 0.00001 2.04222 R29 2.04106 -0.00012 0.00000 0.00001 0.00001 2.04107 R30 2.35428 -0.00001 0.00000 0.00011 0.00011 2.35439 R31 2.35413 -0.00002 0.00000 0.00012 0.00012 2.35425 R32 4.36527 0.00032 0.00000 0.00403 0.00402 4.36929 R33 2.61743 -0.00001 0.00000 -0.00015 -0.00015 2.61728 R34 2.04656 0.00001 0.00000 -0.00004 -0.00004 2.04651 R35 2.04752 0.00000 0.00000 -0.00000 -0.00000 2.04751 R36 1.82331 -0.00000 0.00000 0.00004 0.00004 1.82336 A1 1.84753 0.00000 0.00000 -0.00001 -0.00001 1.84752 A2 1.94035 0.00001 0.00000 -0.00007 -0.00007 1.94028 A3 1.94101 -0.00000 0.00000 0.00005 0.00005 1.94106 A4 1.91093 -0.00000 0.00000 0.00008 0.00008 1.91101 A5 1.91032 -0.00000 0.00000 -0.00008 -0.00008 1.91024 A6 1.91249 -0.00000 0.00000 0.00004 0.00004 1.91252 A7 2.06422 -0.00002 0.00000 0.00005 0.00005 2.06427 A8 2.17564 0.00003 0.00000 -0.00002 -0.00002 2.17561 A9 2.02578 0.00005 0.00000 0.00011 0.00011 2.02589 A10 2.08176 -0.00008 0.00000 -0.00009 -0.00009 2.08168 A11 2.09137 0.00007 0.00000 0.00012 0.00012 2.09149 A12 2.11161 -0.00003 0.00000 -0.00003 -0.00004 2.11158 A13 2.08018 -0.00004 0.00000 -0.00009 -0.00009 2.08009 A14 2.12462 0.00012 0.00000 0.00004 0.00004 2.12466 A15 2.10023 -0.00020 0.00000 -0.00012 -0.00012 2.10011 A16 2.05782 0.00008 0.00000 0.00011 0.00011 2.05793 A17 2.14070 0.00098 0.00000 -0.00127 -0.00128 2.13942 A18 2.05010 -0.00030 0.00000 -0.00017 -0.00017 2.04993 A19 2.08894 -0.00070 0.00000 0.00100 0.00099 2.08993 A20 2.18111 0.00212 0.00000 0.00254 0.00254 2.18365 A21 1.99448 -0.00079 0.00000 -0.00149 -0.00149 1.99299 A22 1.74174 -0.00091 0.00000 -0.00160 -0.00160 1.74014 A23 2.01609 -0.00117 0.00000 -0.00171 -0.00171 2.01438 A24 1.90834 -0.00012 0.00000 0.00022 0.00022 1.90856 A25 2.24613 0.00292 0.00000 0.00215 0.00215 2.24827 A26 2.03030 -0.00160 0.00000 -0.00158 -0.00158 2.02872 A27 2.00337 -0.00130 0.00000 -0.00078 -0.00078 2.00259 A28 2.07697 -0.00076 0.00000 -0.00067 -0.00067 2.07630 A29 2.17133 0.00105 0.00000 0.00104 0.00104 2.17237 A30 2.03373 -0.00028 0.00000 -0.00036 -0.00036 2.03338 A31 2.13324 0.00018 0.00000 0.00027 0.00027 2.13351 A32 2.07047 -0.00009 0.00000 -0.00015 -0.00015 2.07032 A33 2.07943 -0.00009 0.00000 -0.00011 -0.00011 2.07931 A34 2.08586 -0.00000 0.00000 -0.00002 -0.00002 2.08584 A35 2.11029 0.00000 0.00000 0.00001 0.00001 2.11030 A36 2.08703 0.00000 0.00000 0.00000 0.00000 2.08703 A37 2.09448 -0.00004 0.00000 -0.00010 -0.00010 2.09438 A38 2.09386 0.00004 0.00000 0.00011 0.00011 2.09397 A39 2.09478 0.00000 0.00000 -0.00001 -0.00001 2.09477 A40 2.09497 0.00004 0.00000 0.00021 0.00021 2.09519 A41 2.08301 -0.00002 0.00000 -0.00015 -0.00015 2.08286 A42 2.10519 -0.00001 0.00000 -0.00006 -0.00006 2.10513 A43 2.12351 0.00011 0.00000 -0.00003 -0.00003 2.12348 A44 2.08406 0.00004 0.00000 0.00065 0.00065 2.08471 A45 2.07537 -0.00015 0.00000 -0.00061 -0.00062 2.07476 A46 2.07788 0.00001 0.00000 -0.00003 -0.00003 2.07785 A47 2.07920 -0.00003 0.00000 0.00000 0.00000 2.07920 A48 2.12611 0.00002 0.00000 0.00003 0.00003 2.12614 A49 2.12030 0.00021 0.00000 0.00015 0.00016 2.12046 A50 2.08435 -0.00009 0.00000 0.00005 0.00005 2.08440 A51 2.07842 -0.00012 0.00000 -0.00022 -0.00022 2.07820 A52 2.09818 -0.00002 0.00000 -0.00006 -0.00006 2.09812 A53 2.07753 0.00001 0.00000 0.00005 0.00005 2.07759 A54 2.10746 0.00001 0.00000 0.00000 0.00000 2.10746 A55 1.58612 0.00020 0.00000 0.00279 0.00279 1.58891 A56 1.46308 0.00024 0.00000 0.00223 0.00223 1.46531 D1 -3.12600 -0.00001 0.00000 0.00904 0.00904 -3.11696 D2 -1.05234 -0.00001 0.00000 0.00909 0.00909 -1.04325 D3 1.08390 -0.00001 0.00000 0.00912 0.00912 1.09302 D4 -0.02151 0.00011 0.00000 -0.01021 -0.01021 -0.03172 D5 3.12143 0.00003 0.00000 -0.00956 -0.00956 3.11187 D6 3.13538 0.00002 0.00000 0.00042 0.00043 3.13580 D7 -0.01322 0.00012 0.00000 0.00040 0.00040 -0.01282 D8 -0.00760 0.00010 0.00000 -0.00025 -0.00025 -0.00785 D9 3.12699 0.00020 0.00000 -0.00027 -0.00027 3.12672 D10 -3.14107 -0.00001 0.00000 -0.00027 -0.00027 -3.14134 D11 -0.00564 0.00002 0.00000 -0.00099 -0.00099 -0.00663 D12 0.00179 -0.00008 0.00000 0.00035 0.00035 0.00214 D13 3.13722 -0.00005 0.00000 -0.00038 -0.00038 3.13684 D14 0.00721 0.00007 0.00000 0.00006 0.00006 0.00727 D15 3.11362 0.00028 0.00000 0.00080 0.00080 3.11443 D16 -3.12750 -0.00003 0.00000 0.00008 0.00008 -3.12742 D17 -0.02109 0.00018 0.00000 0.00083 0.00083 -0.02026 D18 -3.05296 0.00002 0.00000 0.00577 0.00577 -3.04719 D19 -0.00087 -0.00025 0.00000 0.00004 0.00004 -0.00083 D20 0.12300 -0.00018 0.00000 0.00504 0.00504 0.12804 D21 -3.10810 -0.00045 0.00000 -0.00069 -0.00069 -3.10879 D22 -2.47906 -0.00044 0.00000 -0.02291 -0.02291 -2.50197 D23 1.13153 -0.00042 0.00000 -0.02074 -0.02074 1.11079 D24 -0.34868 -0.00009 0.00000 -0.02246 -0.02246 -0.37114 D25 0.75395 -0.00019 0.00000 -0.01699 -0.01699 0.73696 D26 -1.91864 -0.00017 0.00000 -0.01483 -0.01483 -1.93347 D27 2.88433 0.00016 0.00000 -0.01654 -0.01655 2.86779 D28 -0.00509 0.00027 0.00000 0.00006 0.00006 -0.00503 D29 -3.13029 0.00013 0.00000 0.00096 0.00096 -3.12932 D30 3.04977 0.00010 0.00000 -0.00561 -0.00562 3.04415 D31 -0.07543 -0.00004 0.00000 -0.00471 -0.00471 -0.08014 D32 0.51312 -0.00043 0.00000 0.00601 0.00601 0.51913 D33 -2.72225 -0.00028 0.00000 0.00303 0.00303 -2.71922 D34 -3.10258 -0.00035 0.00000 0.00389 0.00389 -3.09869 D35 -0.05477 -0.00020 0.00000 0.00091 0.00091 -0.05386 D36 -1.54184 -0.00063 0.00000 0.00615 0.00615 -1.53569 D37 1.50598 -0.00048 0.00000 0.00317 0.00317 1.50915 D38 -2.99955 -0.00059 0.00000 -0.00181 -0.00181 -3.00136 D39 -0.68511 0.00131 0.00000 0.00034 0.00034 -0.68477 D40 -2.96687 -0.00042 0.00000 -0.01050 -0.01050 -2.97737 D41 0.22822 -0.00058 0.00000 -0.01083 -0.01083 0.21740 D42 0.26730 -0.00056 0.00000 -0.00752 -0.00752 0.25978 D43 -2.82079 -0.00071 0.00000 -0.00785 -0.00784 -2.82864 D44 -3.12786 -0.00013 0.00000 -0.00130 -0.00130 -3.12916 D45 0.02430 -0.00015 0.00000 -0.00160 -0.00160 0.02270 D46 -0.03559 0.00006 0.00000 -0.00096 -0.00096 -0.03655 D47 3.11657 0.00004 0.00000 -0.00126 -0.00126 3.11531 D48 3.11178 0.00014 0.00000 0.00027 0.00027 3.11205 D49 -0.00573 0.00003 0.00000 -0.00027 -0.00027 -0.00601 D50 0.02248 -0.00000 0.00000 -0.00003 -0.00003 0.02245 D51 -3.09503 -0.00011 0.00000 -0.00058 -0.00058 -3.09561 D52 0.02089 -0.00008 0.00000 0.00117 0.00117 0.02205 D53 -3.12452 -0.00004 0.00000 0.00006 0.00006 -3.12446 D54 -3.13133 -0.00006 0.00000 0.00147 0.00147 -3.12986 D55 0.00645 -0.00002 0.00000 0.00036 0.00036 0.00681 D56 0.00808 0.00004 0.00000 -0.00037 -0.00037 0.00771 D57 3.13744 0.00005 0.00000 -0.00042 -0.00042 3.13701 D58 -3.12976 0.00000 0.00000 0.00072 0.00072 -3.12904 D59 -0.00040 0.00001 0.00000 0.00067 0.00067 0.00027 D60 -0.02074 0.00001 0.00000 -0.00059 -0.00059 -0.02133 D61 3.11398 -0.00002 0.00000 0.00070 0.00070 3.11468 D62 3.13309 0.00001 0.00000 -0.00054 -0.00054 3.13255 D63 -0.01537 -0.00003 0.00000 0.00075 0.00075 -0.01462 D64 0.08315 -0.00047 0.00000 0.01400 0.01400 0.09715 D65 -3.05881 -0.00049 0.00000 0.01397 0.01397 -3.04484 D66 -3.07068 -0.00047 0.00000 0.01395 0.01395 -3.05673 D67 0.07055 -0.00048 0.00000 0.01391 0.01391 0.08446 D68 0.00474 -0.00003 0.00000 0.00078 0.00078 0.00553 D69 3.12238 0.00008 0.00000 0.00134 0.00134 3.12372 D70 -3.12989 0.00000 0.00000 -0.00052 -0.00052 -3.13042 D71 -0.01226 0.00011 0.00000 0.00004 0.00004 -0.01223 D72 1.81357 -0.00001 0.00000 0.00194 0.00194 1.81551 D73 0.00466 -0.00011 0.00000 -0.00026 -0.00026 0.00441 D74 -3.13066 -0.00013 0.00000 0.00048 0.00048 -3.13018 D75 3.12992 0.00003 0.00000 -0.00115 -0.00115 3.12876 D76 -0.00541 0.00000 0.00000 -0.00042 -0.00042 -0.00582 Item Value Threshold Converged? Maximum Force 0.002917 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.084997 0.001800 NO RMS Displacement 0.023270 0.001200 NO Predicted change in Energy=-1.465082D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068346 0.194107 0.912248 2 8 0 -0.173878 -0.779289 1.450489 3 6 0 1.019666 -0.350730 1.957744 4 6 0 1.451187 0.976094 1.957584 5 6 0 2.688329 1.302822 2.509613 6 6 0 3.525066 0.331863 3.062661 7 6 0 4.793573 0.671273 3.760553 8 6 0 5.954576 -0.072548 3.703454 9 6 0 6.436543 -0.901293 2.643139 10 6 0 7.564059 -1.737181 2.879750 11 6 0 8.091569 -2.548937 1.905668 12 6 0 7.525690 -2.545052 0.621284 13 6 0 6.434563 -1.708655 0.337567 14 6 0 5.903821 -0.911907 1.323354 15 1 0 5.075135 -0.263320 1.080031 16 1 0 6.023095 -1.695659 -0.661649 17 7 0 8.067458 -3.377417 -0.396238 18 8 0 8.975181 -4.178781 -0.102816 19 8 0 7.621582 -3.285910 -1.555928 20 1 0 8.938666 -3.186797 2.113367 21 1 0 8.012687 -1.736839 3.866463 22 1 0 6.640701 0.043407 4.537571 23 1 0 4.661483 1.257331 4.660036 24 6 0 3.073845 -0.997835 3.044966 25 6 0 1.843963 -1.337427 2.506169 26 1 0 1.503178 -2.365934 2.508319 27 1 0 3.692384 -1.775388 3.475829 28 1 0 3.041507 2.324063 2.491279 29 1 0 0.842016 1.759454 1.528408 30 1 0 -1.950528 -0.356597 0.594520 31 1 0 -1.351090 0.931006 1.668160 32 1 0 -0.627519 0.703107 0.051446 33 8 0 5.164843 2.675725 2.904834 34 1 0 6.037321 2.708734 3.315546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427332 0.000000 3 C 2.397854 1.365839 0.000000 4 C 2.837654 2.445271 1.395232 0.000000 5 C 4.230063 3.694476 2.413137 1.393559 0.000000 6 C 5.073725 4.185205 2.822021 2.436637 1.395977 7 C 6.534725 5.667107 4.305460 3.809877 2.528984 8 C 7.561969 6.567594 5.241968 4.942492 3.739689 9 C 7.779411 6.718255 5.487753 5.371065 4.350294 10 C 9.061973 7.926917 6.752882 6.751256 5.757722 11 C 9.613284 8.465014 7.405852 7.518192 6.663017 12 C 9.024694 7.942848 6.994964 7.147290 6.463125 13 C 7.761727 6.765634 5.812920 5.887815 5.274565 14 C 7.071308 6.080475 4.957050 4.877781 4.080640 15 H 6.162771 5.287305 4.150283 3.929280 3.192702 16 H 7.505791 6.610849 5.805545 5.907706 5.492581 17 N 9.896001 8.836305 8.023306 8.262480 7.699587 18 O 11.001133 9.883045 9.065875 9.350319 8.740552 19 O 9.680768 8.723009 8.034081 8.281499 7.869058 20 H 10.630781 9.448490 8.412970 8.568330 7.705869 21 H 9.742747 8.589161 7.380166 7.352354 6.279281 22 H 8.520275 7.526313 6.197329 5.870034 4.617357 23 H 6.928730 6.150588 4.811556 4.205751 2.918857 24 C 4.809050 3.624614 2.412561 2.777016 2.393376 25 C 3.656190 2.344709 1.397786 2.409896 2.771981 26 H 3.964087 2.539481 2.144286 3.387501 3.855431 27 H 5.754599 4.476851 3.387868 3.859882 3.378916 28 H 4.890905 4.588326 3.395147 2.151969 1.080743 29 H 2.545476 2.735567 2.160733 1.081173 2.140128 30 H 1.087415 2.016888 3.268098 3.899445 5.285853 31 H 1.092871 2.087658 2.710570 2.817544 4.142848 32 H 1.092881 2.088207 2.730891 2.833532 4.170982 33 O 6.998677 6.523357 5.219090 4.192526 2.859054 34 H 7.911365 7.363676 6.031650 5.087114 3.720466 6 7 8 9 10 6 C 0.000000 7 C 1.487066 0.000000 8 C 2.544933 1.380021 0.000000 9 C 3.189572 2.533955 1.429468 0.000000 10 C 4.541791 3.775190 2.457626 1.423372 0.000000 11 C 5.521829 4.968614 3.732462 2.449021 1.373335 12 C 5.499268 5.259679 4.252228 2.824196 2.398916 13 C 4.478283 4.480372 3.773119 2.442846 2.781954 14 C 3.198535 3.111117 2.524277 1.423284 2.420710 15 H 2.586074 2.852708 2.773474 2.168813 3.406758 16 H 4.921531 5.164297 4.657607 3.423971 3.862356 17 N 6.808529 6.662517 5.673967 4.246044 3.698092 18 O 7.750477 7.478936 6.361830 4.972612 4.104677 19 O 7.155493 7.205685 6.384802 4.972210 4.698628 20 H 6.526040 5.897434 4.596925 3.429987 2.139690 21 H 5.006433 4.021556 2.651840 2.163074 1.083915 22 H 3.459155 2.099965 1.086261 2.126737 2.602202 23 H 2.167843 1.081657 2.087036 3.446501 4.534476 24 C 1.404283 2.501090 3.096510 3.387996 4.553674 25 C 2.433582 3.782665 4.464365 4.615275 5.746204 26 H 3.416641 4.649669 5.148098 5.147954 6.104717 27 H 2.153883 2.698118 2.840597 2.997970 3.917479 28 H 2.128184 2.722592 3.962207 4.685323 6.090820 29 H 3.404512 4.667057 5.850242 6.294516 7.696652 30 H 6.045479 7.520850 8.499225 8.650808 9.882087 31 H 5.106907 6.496342 7.649987 8.059474 9.384405 32 H 5.142878 6.568617 7.567218 7.693630 9.003125 33 O 2.864868 2.210865 2.968918 3.805359 5.023007 34 H 3.467693 2.428207 2.809422 3.693752 4.720912 11 12 13 14 15 11 C 0.000000 12 C 1.403523 0.000000 13 C 2.431190 1.403785 0.000000 14 C 2.793778 2.406351 1.374143 0.000000 15 H 3.873577 3.379641 2.118558 1.080089 0.000000 16 H 3.405552 2.150622 1.080698 2.137458 2.446154 17 N 2.446576 1.421864 2.447363 3.703655 4.564096 18 O 2.733344 2.300959 3.570742 4.705282 5.651577 19 O 3.570247 2.301807 2.735338 4.108145 4.750655 20 H 1.080546 2.152824 3.407184 3.874214 4.953926 21 H 2.123781 3.379581 3.865796 3.405178 4.308675 22 H 3.968901 4.777094 4.555463 3.433192 3.807842 23 H 5.817191 6.242862 5.533952 4.169226 3.911512 24 C 5.374148 5.299720 4.373751 3.313623 2.899249 25 C 6.392256 6.106813 5.090604 4.250008 3.691618 26 H 6.618427 6.313765 5.427959 4.783722 4.384047 27 H 4.734619 4.840976 4.168055 3.204560 3.152491 28 H 7.042172 6.878449 5.693339 4.475309 3.580756 29 H 8.441598 8.001446 6.687486 5.727136 4.712956 30 H 10.361910 9.725675 8.497284 7.907614 7.043036 31 H 10.066291 9.590419 8.327945 7.493261 6.562673 32 H 9.488753 8.794889 7.468029 6.847220 5.874711 33 O 6.071338 6.168039 5.236967 3.989770 3.460626 34 H 5.818143 6.089053 5.342235 4.134694 3.841410 16 17 18 19 20 16 H 0.000000 17 N 2.660484 0.000000 18 O 3.897820 1.245890 0.000000 19 O 2.425653 1.245816 2.177380 0.000000 20 H 4.292407 2.663355 2.428339 3.899777 0.000000 21 H 4.946107 4.567836 4.758640 5.652867 2.456250 22 H 5.517034 6.170911 6.694016 7.012646 4.646679 23 H 6.236543 7.658164 8.416891 8.248723 6.673088 24 C 4.787904 6.514635 7.406261 6.861882 6.328946 25 C 5.256286 7.163617 8.107673 7.326533 7.342294 26 H 5.561260 7.249091 8.120053 7.402657 7.491081 27 H 4.749452 6.058108 6.818426 6.560400 5.601059 28 H 5.915148 8.130486 9.177406 8.296310 8.080154 29 H 6.601343 9.071864 10.201564 8.996185 9.505963 30 H 8.182280 10.510328 11.595968 10.238681 11.353038 31 H 8.167373 10.560932 11.656678 10.425256 11.092051 32 H 7.105860 9.615286 10.773508 9.302880 10.530659 33 O 5.706609 7.480827 8.399337 7.840602 7.016931 34 H 5.934387 7.412155 8.231286 7.885233 6.679845 21 22 23 24 25 21 H 0.000000 22 H 2.345635 0.000000 23 H 4.563484 2.325062 0.000000 24 C 5.060943 4.004312 3.196063 0.000000 25 C 6.329541 5.389062 4.394352 1.385004 0.000000 26 H 6.679374 6.026353 5.266196 2.150972 1.083497 27 H 4.338099 3.623242 3.396894 1.082969 2.132771 28 H 6.564654 4.726828 2.909596 3.367881 3.852382 29 H 8.313188 6.754601 4.964630 3.857934 3.398616 30 H 10.577161 9.461335 7.927917 5.626740 4.360572 31 H 9.981496 8.537568 6.723752 5.019569 4.007045 32 H 9.755043 8.566653 7.037031 5.055143 4.037037 33 O 5.339069 3.431193 2.312131 4.229297 5.224229 34 H 4.895784 2.993557 2.409804 4.753321 5.883091 26 27 28 29 30 26 H 0.000000 27 H 2.465247 0.000000 28 H 4.935870 4.265968 0.000000 29 H 4.291408 4.940866 2.466509 0.000000 30 H 4.430366 6.492870 5.975286 3.626034 0.000000 31 H 4.441004 6.002405 4.681137 2.348526 1.780435 32 H 4.471589 6.044080 4.694895 2.335984 1.779959 33 O 6.243664 4.722984 2.191632 4.628276 8.072238 34 H 6.852906 5.062783 3.130860 5.575499 8.978082 31 32 33 34 31 H 0.000000 32 H 1.785849 0.000000 33 O 6.857900 6.751630 0.000000 34 H 7.775784 7.687456 0.964879 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.423152 -2.342139 0.407691 2 8 0 4.334614 -2.178558 -0.500936 3 6 0 3.542216 -1.073913 -0.369091 4 6 0 3.695640 -0.100860 0.618989 5 6 0 2.831728 0.991982 0.655853 6 6 0 1.798611 1.142836 -0.270788 7 6 0 0.940351 2.356121 -0.322707 8 6 0 -0.409266 2.362018 -0.610730 9 6 0 -1.383210 1.345911 -0.361052 10 6 0 -2.682915 1.483495 -0.924810 11 6 0 -3.673767 0.555620 -0.716706 12 6 0 -3.418003 -0.557912 0.098467 13 6 0 -2.159782 -0.712066 0.701569 14 6 0 -1.169851 0.213495 0.474322 15 1 0 -0.214277 0.085361 0.961204 16 1 0 -1.982440 -1.560304 1.347286 17 7 0 -4.438440 -1.521767 0.325155 18 8 0 -5.516809 -1.417273 -0.290022 19 8 0 -4.229865 -2.447307 1.132577 20 1 0 -4.648383 0.673558 -1.168141 21 1 0 -2.890459 2.346787 -1.546520 22 1 0 -0.811714 3.289965 -1.006853 23 1 0 1.471988 3.264804 -0.570977 24 6 0 1.658118 0.147576 -1.251466 25 6 0 2.512912 -0.940843 -1.305376 26 1 0 2.399992 -1.696380 -2.073737 27 1 0 0.874440 0.238478 -1.993360 28 1 0 2.927472 1.737342 1.432562 29 1 0 4.473643 -0.183201 1.365223 30 1 0 5.925032 -3.259090 0.108045 31 1 0 6.122467 -1.504985 0.340608 32 1 0 5.068047 -2.441170 1.436516 33 8 0 1.255486 3.123424 1.726649 34 1 0 0.570257 3.790992 1.600926 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5260107 0.1609745 0.1355357 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1423.8491113850 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.34D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.38D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001471 0.000004 -0.000364 Ang= 0.17 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= 20845488. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 119. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1301 507. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2510 2291. Error on total polarization charges = 0.02528 SCF Done: E(RB3LYP) = -935.941221687 A.U. after 14 cycles NFock= 14 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 0.000043775 -0.000006978 -0.000101168 2 8 -0.000064340 0.000015081 0.000144903 3 6 0.000070684 -0.000028489 -0.000121029 4 6 0.000054766 0.000007764 -0.000168712 5 6 -0.000144665 -0.000327716 -0.000079719 6 6 -0.000128321 0.001898437 -0.000748346 7 6 0.000120294 -0.001252130 -0.000348347 8 6 0.000093725 0.000187810 -0.000283384 9 6 0.000690832 0.000084699 0.000264135 10 6 0.000048152 0.000110867 -0.000014181 11 6 -0.000232636 -0.000298279 0.000089603 12 6 -0.000060346 -0.000017725 0.000025616 13 6 0.000210502 0.000152655 -0.000104650 14 6 0.000100060 -0.000421193 0.000058991 15 1 0.000000317 -0.000164491 0.000057581 16 1 0.000067188 0.000087391 -0.000030711 17 7 0.000005096 -0.000015275 -0.000002625 18 8 0.000385395 0.000383847 -0.000110331 19 8 -0.000378070 -0.000366016 0.000119771 20 1 0.000024224 0.000031343 -0.000006134 21 1 -0.000005489 -0.000003300 0.000003905 22 1 -0.000061670 0.000013446 0.000046773 23 1 -0.000123679 -0.000356045 0.000196746 24 6 -0.000253066 0.000138821 0.000523405 25 6 -0.000010062 -0.000017568 -0.000048900 26 1 0.000022032 -0.000011593 -0.000070148 27 1 -0.000037883 -0.000003961 0.000047547 28 1 -0.000441269 -0.000045699 0.000476421 29 1 -0.000049227 0.000016038 0.000079210 30 1 0.000008957 0.000000748 -0.000031701 31 1 -0.000016322 -0.000012413 -0.000008041 32 1 0.000015915 0.000017090 0.000004293 33 8 -0.000171623 0.000229531 0.000578705 34 1 0.000216753 -0.000026700 -0.000439479 ------------------------------------------------------------------- Cartesian Forces: Max 0.001898437 RMS 0.000305516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002598782 RMS 0.000395726 Search for a saddle point. Step number 41 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 25 27 28 30 32 33 34 35 36 37 38 39 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 --- -0.01471 0.00168 0.00269 0.00348 0.00992 Eigenvalues --- 0.01275 0.01294 0.01451 0.01552 0.01724 Eigenvalues --- 0.01742 0.01801 0.01817 0.01933 0.02006 Eigenvalues --- 0.02125 0.02269 0.02324 0.02338 0.02468 Eigenvalues --- 0.02543 0.02616 0.02744 0.02824 0.02987 Eigenvalues --- 0.03103 0.03326 0.04045 0.06275 0.07277 Eigenvalues --- 0.08520 0.08557 0.09726 0.10869 0.10914 Eigenvalues --- 0.11044 0.11251 0.11377 0.11572 0.11781 Eigenvalues --- 0.11996 0.12432 0.12568 0.12758 0.14699 Eigenvalues --- 0.17286 0.17605 0.17683 0.18272 0.18491 Eigenvalues --- 0.18794 0.19125 0.19708 0.19990 0.21879 Eigenvalues --- 0.21979 0.23310 0.24803 0.25731 0.27053 Eigenvalues --- 0.27924 0.31556 0.32091 0.32288 0.32882 Eigenvalues --- 0.33057 0.33836 0.34169 0.34752 0.35199 Eigenvalues --- 0.35310 0.35464 0.35516 0.35590 0.35865 Eigenvalues --- 0.36144 0.36513 0.36661 0.37166 0.38574 Eigenvalues --- 0.39254 0.40299 0.40747 0.42768 0.43694 Eigenvalues --- 0.44130 0.44790 0.46095 0.46440 0.48497 Eigenvalues --- 0.48580 0.51855 0.51884 0.52131 0.64430 Eigenvalues --- 2.53224 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D26 D41 1 0.80814 0.27992 -0.18367 -0.16294 0.14401 D36 D32 D35 D40 D43 1 -0.14235 -0.13914 0.13910 0.11261 0.10766 RFO step: Lambda0=1.355914729D-10 Lambda=-2.16760590D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01105168 RMS(Int)= 0.00003971 Iteration 2 RMS(Cart)= 0.00007082 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69727 0.00001 0.00000 0.00007 0.00007 2.69734 R2 2.05492 0.00000 0.00000 -0.00000 -0.00000 2.05492 R3 2.06523 -0.00000 0.00000 -0.00009 -0.00009 2.06514 R4 2.06525 0.00000 0.00000 0.00005 0.00005 2.06530 R5 2.58106 -0.00001 0.00000 -0.00009 -0.00009 2.58097 R6 2.63661 -0.00008 0.00000 0.00006 0.00006 2.63666 R7 2.64143 -0.00010 0.00000 -0.00005 -0.00005 2.64138 R8 2.63344 0.00002 0.00000 -0.00015 -0.00015 2.63330 R9 2.04312 0.00001 0.00000 0.00000 0.00000 2.04312 R10 2.63801 0.00007 0.00000 0.00021 0.00021 2.63822 R11 2.04231 -0.00019 0.00000 -0.00001 -0.00001 2.04230 R12 2.81015 0.00042 0.00000 -0.00001 -0.00001 2.81014 R13 2.65371 0.00005 0.00000 0.00001 0.00001 2.65372 R14 2.60786 0.00087 0.00000 0.00007 0.00007 2.60793 R15 2.04404 -0.00008 0.00000 -0.00002 -0.00002 2.04401 R16 4.17793 -0.00006 0.00000 0.00355 0.00355 4.18148 R17 2.70130 0.00032 0.00000 -0.00026 -0.00026 2.70104 R18 2.05274 -0.00000 0.00000 0.00001 0.00001 2.05275 R19 2.68978 0.00004 0.00000 -0.00004 -0.00004 2.68975 R20 2.68962 -0.00004 0.00000 -0.00028 -0.00028 2.68934 R21 2.59523 0.00001 0.00000 0.00001 0.00001 2.59524 R22 2.04830 -0.00000 0.00000 -0.00000 -0.00000 2.04830 R23 2.65227 -0.00008 0.00000 0.00001 0.00001 2.65228 R24 2.04194 -0.00000 0.00000 0.00002 0.00002 2.04195 R25 2.65277 -0.00008 0.00000 -0.00003 -0.00003 2.65274 R26 2.68693 0.00001 0.00000 0.00005 0.00005 2.68699 R27 2.59675 0.00006 0.00000 -0.00001 -0.00001 2.59674 R28 2.04222 0.00001 0.00000 0.00001 0.00001 2.04223 R29 2.04107 -0.00011 0.00000 -0.00004 -0.00004 2.04103 R30 2.35439 0.00001 0.00000 -0.00002 -0.00002 2.35437 R31 2.35425 -0.00000 0.00000 -0.00003 -0.00003 2.35423 R32 4.36929 0.00024 0.00000 0.00387 0.00387 4.37316 R33 2.61728 0.00002 0.00000 0.00001 0.00001 2.61729 R34 2.04651 -0.00000 0.00000 0.00001 0.00001 2.04652 R35 2.04751 0.00000 0.00000 -0.00001 -0.00001 2.04751 R36 1.82336 0.00001 0.00000 0.00002 0.00002 1.82338 A1 1.84752 0.00000 0.00000 -0.00000 -0.00000 1.84752 A2 1.94028 0.00001 0.00000 -0.00003 -0.00003 1.94026 A3 1.94106 -0.00001 0.00000 -0.00002 -0.00002 1.94104 A4 1.91101 -0.00000 0.00000 0.00010 0.00010 1.91111 A5 1.91024 0.00000 0.00000 -0.00008 -0.00008 1.91016 A6 1.91252 -0.00000 0.00000 0.00003 0.00003 1.91255 A7 2.06427 -0.00001 0.00000 0.00001 0.00001 2.06428 A8 2.17561 0.00002 0.00000 -0.00005 -0.00005 2.17557 A9 2.02589 0.00004 0.00000 0.00008 0.00008 2.02597 A10 2.08168 -0.00006 0.00000 -0.00003 -0.00003 2.08164 A11 2.09149 0.00002 0.00000 -0.00007 -0.00007 2.09142 A12 2.11158 -0.00001 0.00000 0.00004 0.00004 2.11162 A13 2.08009 -0.00001 0.00000 0.00003 0.00003 2.08013 A14 2.12466 0.00016 0.00000 0.00024 0.00024 2.12490 A15 2.10011 -0.00023 0.00000 -0.00031 -0.00031 2.09979 A16 2.05793 0.00007 0.00000 0.00010 0.00010 2.05802 A17 2.13942 0.00089 0.00000 0.00001 0.00001 2.13943 A18 2.04993 -0.00031 0.00000 -0.00032 -0.00032 2.04961 A19 2.08993 -0.00060 0.00000 0.00006 0.00006 2.08998 A20 2.18365 0.00198 0.00000 0.00243 0.00243 2.18609 A21 1.99299 -0.00074 0.00000 -0.00152 -0.00152 1.99147 A22 1.74014 -0.00087 0.00000 -0.00089 -0.00089 1.73925 A23 2.01438 -0.00107 0.00000 -0.00073 -0.00073 2.01366 A24 1.90856 -0.00014 0.00000 -0.00050 -0.00050 1.90806 A25 2.24827 0.00260 0.00000 0.00089 0.00089 2.24917 A26 2.02872 -0.00140 0.00000 -0.00070 -0.00070 2.02802 A27 2.00259 -0.00118 0.00000 -0.00018 -0.00018 2.00241 A28 2.07630 -0.00061 0.00000 0.00000 0.00000 2.07630 A29 2.17237 0.00084 0.00000 -0.00011 -0.00011 2.17226 A30 2.03338 -0.00022 0.00000 0.00015 0.00015 2.03353 A31 2.13351 0.00014 0.00000 -0.00017 -0.00017 2.13334 A32 2.07032 -0.00007 0.00000 0.00007 0.00007 2.07039 A33 2.07931 -0.00007 0.00000 0.00010 0.00010 2.07941 A34 2.08584 -0.00000 0.00000 0.00000 0.00000 2.08584 A35 2.11030 -0.00000 0.00000 -0.00001 -0.00001 2.11029 A36 2.08703 0.00000 0.00000 0.00000 0.00000 2.08704 A37 2.09438 -0.00005 0.00000 0.00009 0.00009 2.09447 A38 2.09397 0.00003 0.00000 -0.00006 -0.00006 2.09391 A39 2.09477 0.00003 0.00000 -0.00002 -0.00002 2.09475 A40 2.09519 0.00001 0.00000 -0.00015 -0.00015 2.09503 A41 2.08286 -0.00000 0.00000 0.00008 0.00008 2.08294 A42 2.10513 -0.00001 0.00000 0.00008 0.00008 2.10520 A43 2.12348 0.00013 0.00000 0.00006 0.00006 2.12354 A44 2.08471 -0.00006 0.00000 -0.00052 -0.00052 2.08420 A45 2.07476 -0.00007 0.00000 0.00047 0.00047 2.07522 A46 2.07785 0.00001 0.00000 -0.00005 -0.00005 2.07780 A47 2.07920 -0.00002 0.00000 -0.00006 -0.00006 2.07914 A48 2.12614 0.00001 0.00000 0.00011 0.00011 2.12625 A49 2.12046 0.00018 0.00000 0.00016 0.00016 2.12062 A50 2.08440 -0.00008 0.00000 0.00002 0.00001 2.08441 A51 2.07820 -0.00010 0.00000 -0.00017 -0.00017 2.07803 A52 2.09812 0.00000 0.00000 0.00001 0.00001 2.09813 A53 2.07759 -0.00001 0.00000 -0.00000 -0.00000 2.07758 A54 2.10746 0.00000 0.00000 -0.00001 -0.00001 2.10745 A55 1.58891 0.00017 0.00000 0.00049 0.00049 1.58940 A56 1.46531 0.00023 0.00000 0.00451 0.00451 1.46983 D1 -3.11696 -0.00004 0.00000 0.01566 0.01566 -3.10130 D2 -1.04325 -0.00003 0.00000 0.01576 0.01576 -1.02749 D3 1.09302 -0.00004 0.00000 0.01577 0.01577 1.10879 D4 -0.03172 0.00015 0.00000 -0.01588 -0.01588 -0.04760 D5 3.11187 0.00007 0.00000 -0.01455 -0.01455 3.09732 D6 3.13580 0.00002 0.00000 0.00111 0.00111 3.13692 D7 -0.01282 0.00011 0.00000 0.00171 0.00171 -0.01111 D8 -0.00785 0.00010 0.00000 -0.00026 -0.00026 -0.00811 D9 3.12672 0.00019 0.00000 0.00033 0.00033 3.12705 D10 -3.14134 -0.00001 0.00000 -0.00124 -0.00124 3.14061 D11 -0.00663 0.00002 0.00000 -0.00139 -0.00139 -0.00802 D12 0.00214 -0.00008 0.00000 0.00002 0.00002 0.00216 D13 3.13684 -0.00005 0.00000 -0.00013 -0.00013 3.13671 D14 0.00727 0.00007 0.00000 0.00108 0.00108 0.00835 D15 3.11443 0.00026 0.00000 0.00195 0.00195 3.11638 D16 -3.12742 -0.00002 0.00000 0.00050 0.00050 -3.12692 D17 -0.02026 0.00016 0.00000 0.00136 0.00136 -0.01890 D18 -3.04719 -0.00005 0.00000 0.00144 0.00144 -3.04575 D19 -0.00083 -0.00025 0.00000 -0.00159 -0.00159 -0.00242 D20 0.12804 -0.00022 0.00000 0.00060 0.00060 0.12864 D21 -3.10879 -0.00043 0.00000 -0.00243 -0.00243 -3.11121 D22 -2.50197 -0.00032 0.00000 -0.00390 -0.00390 -2.50587 D23 1.11079 -0.00036 0.00000 -0.00404 -0.00404 1.10675 D24 -0.37114 -0.00006 0.00000 -0.00386 -0.00386 -0.37501 D25 0.73696 -0.00013 0.00000 -0.00079 -0.00079 0.73617 D26 -1.93347 -0.00016 0.00000 -0.00093 -0.00093 -1.93440 D27 2.86779 0.00013 0.00000 -0.00075 -0.00075 2.86703 D28 -0.00503 0.00027 0.00000 0.00133 0.00133 -0.00370 D29 -3.12932 0.00013 0.00000 0.00073 0.00073 -3.12859 D30 3.04415 0.00016 0.00000 -0.00161 -0.00161 3.04255 D31 -0.08014 0.00002 0.00000 -0.00221 -0.00221 -0.08235 D32 0.51913 -0.00044 0.00000 -0.00038 -0.00038 0.51875 D33 -2.71922 -0.00030 0.00000 -0.00021 -0.00021 -2.71944 D34 -3.09869 -0.00032 0.00000 -0.00041 -0.00041 -3.09911 D35 -0.05386 -0.00018 0.00000 -0.00025 -0.00025 -0.05411 D36 -1.53569 -0.00057 0.00000 -0.00047 -0.00047 -1.53615 D37 1.50915 -0.00043 0.00000 -0.00030 -0.00030 1.50884 D38 -3.00136 -0.00051 0.00000 0.00742 0.00742 -2.99394 D39 -0.68477 0.00123 0.00000 0.00949 0.00949 -0.67529 D40 -2.97737 -0.00033 0.00000 -0.00697 -0.00697 -2.98435 D41 0.21740 -0.00048 0.00000 -0.00800 -0.00800 0.20940 D42 0.25978 -0.00045 0.00000 -0.00711 -0.00711 0.25267 D43 -2.82864 -0.00061 0.00000 -0.00813 -0.00813 -2.83677 D44 -3.12916 -0.00012 0.00000 -0.00162 -0.00162 -3.13078 D45 0.02270 -0.00013 0.00000 -0.00176 -0.00176 0.02094 D46 -0.03655 0.00006 0.00000 -0.00069 -0.00069 -0.03724 D47 3.11531 0.00004 0.00000 -0.00083 -0.00083 3.11448 D48 3.11205 0.00014 0.00000 0.00133 0.00133 3.11339 D49 -0.00601 0.00004 0.00000 0.00064 0.00064 -0.00537 D50 0.02245 0.00000 0.00000 0.00034 0.00034 0.02279 D51 -3.09561 -0.00010 0.00000 -0.00036 -0.00036 -3.09597 D52 0.02205 -0.00008 0.00000 0.00050 0.00050 0.02255 D53 -3.12446 -0.00004 0.00000 -0.00022 -0.00022 -3.12468 D54 -3.12986 -0.00007 0.00000 0.00064 0.00064 -3.12922 D55 0.00681 -0.00002 0.00000 -0.00008 -0.00008 0.00674 D56 0.00771 0.00005 0.00000 0.00005 0.00005 0.00776 D57 3.13701 0.00005 0.00000 0.00051 0.00051 3.13752 D58 -3.12904 0.00000 0.00000 0.00077 0.00077 -3.12827 D59 0.00027 0.00001 0.00000 0.00122 0.00122 0.00149 D60 -0.02133 0.00001 0.00000 -0.00039 -0.00039 -0.02173 D61 3.11468 -0.00003 0.00000 0.00037 0.00037 3.11505 D62 3.13255 0.00001 0.00000 -0.00085 -0.00085 3.13170 D63 -0.01462 -0.00004 0.00000 -0.00008 -0.00008 -0.01470 D64 0.09715 -0.00056 0.00000 0.00678 0.00678 0.10393 D65 -3.04484 -0.00057 0.00000 0.00675 0.00675 -3.03810 D66 -3.05673 -0.00056 0.00000 0.00723 0.00723 -3.04950 D67 0.08446 -0.00057 0.00000 0.00720 0.00720 0.09166 D68 0.00553 -0.00004 0.00000 0.00018 0.00018 0.00571 D69 3.12372 0.00007 0.00000 0.00086 0.00086 3.12458 D70 -3.13042 0.00000 0.00000 -0.00059 -0.00059 -3.13101 D71 -0.01223 0.00011 0.00000 0.00009 0.00009 -0.01214 D72 1.81551 -0.00005 0.00000 -0.00768 -0.00767 1.80784 D73 0.00441 -0.00011 0.00000 -0.00057 -0.00057 0.00384 D74 -3.13018 -0.00014 0.00000 -0.00042 -0.00042 -3.13060 D75 3.12876 0.00003 0.00000 0.00003 0.00003 3.12879 D76 -0.00582 0.00000 0.00000 0.00018 0.00018 -0.00564 Item Value Threshold Converged? Maximum Force 0.002599 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.043496 0.001800 NO RMS Displacement 0.011040 0.001200 NO Predicted change in Energy=-1.085957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.078817 0.203420 0.922684 2 8 0 -0.176868 -0.774095 1.440692 3 6 0 1.016346 -0.347705 1.950418 4 6 0 1.448421 0.978964 1.954850 5 6 0 2.685705 1.303143 2.507864 6 6 0 3.522893 0.329840 3.056365 7 6 0 4.790722 0.666504 3.756803 8 6 0 5.952533 -0.076303 3.702040 9 6 0 6.438914 -0.903912 2.643042 10 6 0 7.571897 -1.732136 2.880371 11 6 0 8.102527 -2.543706 1.907821 12 6 0 7.534656 -2.546779 0.624310 13 6 0 6.438394 -1.717442 0.339737 14 6 0 5.904448 -0.921197 1.324191 15 1 0 5.071229 -0.278426 1.081018 16 1 0 6.025107 -1.709962 -0.658789 17 7 0 8.079277 -3.379509 -0.391428 18 8 0 8.986587 -4.180317 -0.095266 19 8 0 7.636157 -3.288797 -1.552222 20 1 0 8.953982 -3.175634 2.115872 21 1 0 8.022336 -1.725848 3.866239 22 1 0 6.635864 0.039875 4.538425 23 1 0 4.656313 1.251074 4.656897 24 6 0 3.070664 -0.999459 3.034578 25 6 0 1.840454 -1.336645 2.495005 26 1 0 1.499224 -2.365003 2.493725 27 1 0 3.688939 -1.778920 3.462368 28 1 0 3.038279 2.324666 2.494544 29 1 0 0.839307 1.764176 1.528987 30 1 0 -1.965789 -0.344743 0.614029 31 1 0 -1.350012 0.934948 1.687921 32 1 0 -0.650536 0.718410 0.059080 33 8 0 5.164110 2.673779 2.903767 34 1 0 6.039063 2.703229 3.309483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427368 0.000000 3 C 2.397850 1.365793 0.000000 4 C 2.837916 2.445227 1.395263 0.000000 5 C 4.230108 3.694333 2.413048 1.393481 0.000000 6 C 5.073885 4.185368 2.822226 2.436829 1.396086 7 C 6.534384 5.667155 4.305526 3.809940 2.529082 8 C 7.565907 6.570400 5.244785 4.945026 3.741803 9 C 7.791155 6.725405 5.494846 5.378090 4.356138 10 C 9.078203 7.939388 6.764370 6.760445 5.764248 11 C 9.634016 8.479275 7.418772 7.529179 6.670851 12 C 9.046797 7.954652 7.005915 7.158453 6.471630 13 C 7.780617 6.772274 5.819714 5.897374 5.282743 14 C 7.084629 6.084210 4.961309 4.885133 4.087674 15 H 6.170925 5.283709 4.147618 3.933110 3.198121 16 H 7.525147 6.614240 5.809595 5.916713 5.500736 17 N 9.921439 8.849225 8.034990 8.274633 7.708679 18 O 11.025685 9.895980 9.077360 9.361896 8.749041 19 O 9.709352 8.736397 8.046142 8.294662 7.878908 20 H 10.653580 9.465500 8.427967 8.580214 7.713909 21 H 9.757949 8.603258 7.392803 7.361099 6.284870 22 H 8.521539 7.528068 6.198949 5.870802 4.617659 23 H 6.923412 6.148570 4.809415 4.203055 2.916221 24 C 4.808867 3.624600 2.412552 2.776985 2.393239 25 C 3.655973 2.344701 1.397759 2.409876 2.771839 26 H 3.963744 2.539518 2.144258 3.387489 3.855286 27 H 5.754230 4.476752 3.387790 3.859852 3.378856 28 H 4.890900 4.588038 3.394974 2.151704 1.080738 29 H 2.546126 2.735548 2.160784 1.081174 2.140079 30 H 1.087414 2.016916 3.267885 3.899593 5.285691 31 H 1.092826 2.087634 2.704396 2.811479 4.134596 32 H 1.092909 2.088249 2.737199 2.840326 4.179589 33 O 7.000107 6.523379 5.219405 4.192754 2.859699 34 H 7.912652 7.363555 6.031826 5.087446 3.721268 6 7 8 9 10 6 C 0.000000 7 C 1.487060 0.000000 8 C 2.546566 1.380060 0.000000 9 C 3.193142 2.534405 1.429329 0.000000 10 C 4.547213 3.775783 2.457491 1.423352 0.000000 11 C 5.527156 4.969128 3.732261 2.448893 1.373342 12 C 5.503096 5.259930 4.251915 2.823993 2.398925 13 C 4.480131 4.480442 3.772860 2.442753 2.782061 14 C 3.199582 3.111074 2.523950 1.423137 2.420683 15 H 2.582504 2.851561 2.772599 2.168343 3.406506 16 H 4.921812 5.164180 4.657353 3.423893 3.862474 17 N 6.812281 6.662780 5.673684 4.245866 3.698100 18 O 7.754111 7.478996 6.361442 4.972303 4.104796 19 O 7.159088 7.206015 6.384510 4.972052 4.698426 20 H 6.532197 5.898086 4.596790 3.429898 2.139697 21 H 5.012657 4.022269 2.651800 2.163103 1.083914 22 H 3.459937 2.099558 1.086268 2.126499 2.601023 23 H 2.166798 1.081645 2.086592 3.446338 4.533897 24 C 1.404287 2.501128 3.098853 3.392277 4.563080 25 C 2.433701 3.782701 4.467056 4.621148 5.757983 26 H 3.416720 4.649662 5.150741 5.153409 6.117791 27 H 2.153898 2.698280 2.842570 2.999883 3.926611 28 H 2.128338 2.722840 3.964287 4.691490 6.095916 29 H 3.404679 4.667090 5.852743 6.302017 7.705726 30 H 6.045304 7.519979 8.503393 8.664213 9.900940 31 H 5.097450 6.485441 7.642412 8.059841 9.388064 32 H 5.152884 6.578992 7.583089 7.718102 9.031792 33 O 2.865472 2.212746 2.970151 3.806964 5.020963 34 H 3.468162 2.430370 2.808448 3.689917 4.712343 11 12 13 14 15 11 C 0.000000 12 C 1.403526 0.000000 13 C 2.431241 1.403770 0.000000 14 C 2.793690 2.406226 1.374137 0.000000 15 H 3.873481 3.379715 2.118821 1.080065 0.000000 16 H 3.405626 2.150661 1.080702 2.137503 2.446652 17 N 2.446560 1.421892 2.447359 3.703583 4.564336 18 O 2.733572 2.300943 3.570472 4.704923 5.651409 19 O 3.569952 2.301779 2.735563 4.108296 4.751330 20 H 1.080554 2.152836 3.407222 3.874133 4.953838 21 H 2.123846 3.379624 3.865896 3.405131 4.308307 22 H 3.968131 4.776913 4.555890 3.433646 3.808288 23 H 5.816714 6.242619 5.534055 4.169356 3.911321 24 C 5.382743 5.303849 4.372560 3.310874 2.887655 25 C 6.404322 6.114561 5.092273 4.249641 3.681996 26 H 6.631653 6.320932 5.427191 4.781044 4.371357 27 H 4.741442 4.840839 4.161023 3.196243 3.135767 28 H 7.049247 6.888116 5.704612 4.485563 3.592635 29 H 8.453148 8.014391 6.699683 5.736622 4.720389 30 H 10.386544 9.752308 8.519966 7.923210 7.052808 31 H 10.074715 9.601615 8.337388 7.496984 6.562999 32 H 9.522360 8.830532 7.501005 6.874346 5.897172 33 O 6.070283 6.170059 5.242219 3.995875 3.470815 34 H 5.809721 6.083546 5.340522 4.134727 3.846169 16 17 18 19 20 16 H 0.000000 17 N 2.660541 0.000000 18 O 3.897509 1.245880 0.000000 19 O 2.426195 1.245803 2.177427 0.000000 20 H 4.292464 2.663312 2.428905 3.899280 0.000000 21 H 4.946216 4.567884 4.758962 5.652580 2.456345 22 H 5.517788 6.170825 6.693804 7.012604 4.645636 23 H 6.236814 7.657974 8.416313 8.248821 6.672519 24 C 4.782731 6.518310 7.410258 6.864659 6.339811 25 C 5.253295 7.171311 8.115614 7.333561 7.357167 26 H 5.554371 7.256061 8.127659 7.408443 7.508216 27 H 4.737761 6.057120 6.818251 6.557925 5.611109 28 H 5.928142 8.141136 9.187180 8.308294 8.086546 29 H 6.614267 9.086400 10.215350 9.012412 9.518094 30 H 8.205992 10.541541 11.626231 10.274116 11.380284 31 H 8.178935 10.575903 11.670089 10.444606 11.101907 32 H 7.139786 9.654301 10.811821 9.344693 10.566018 33 O 5.714045 7.483234 8.401438 7.843415 7.014238 34 H 5.934950 7.406680 8.225777 7.879800 6.669519 21 22 23 24 25 21 H 0.000000 22 H 2.343484 0.000000 23 H 4.562599 2.323717 0.000000 24 C 5.073298 4.006547 3.195481 0.000000 25 C 6.344086 5.391320 4.393077 1.385009 0.000000 26 H 6.696514 6.029038 5.265219 2.150966 1.083494 27 H 4.352500 3.626331 3.397583 1.082972 2.132674 28 H 6.567269 4.726556 2.906270 3.367861 3.852270 29 H 8.320993 6.754998 4.961515 3.857906 3.398614 30 H 10.594666 9.462412 7.921088 5.626150 4.359979 31 H 9.983276 8.526473 6.707510 5.009769 3.998824 32 H 9.782002 8.580009 7.041754 5.064779 4.044998 33 O 5.334090 3.431561 2.314177 4.229930 5.224680 34 H 4.884677 2.993313 2.415839 4.753615 5.883219 26 27 28 29 30 26 H 0.000000 27 H 2.465079 0.000000 28 H 4.935755 4.266082 0.000000 29 H 4.291425 4.940839 2.466157 0.000000 30 H 4.429562 6.491983 5.975180 3.626741 0.000000 31 H 4.433638 5.992059 4.673227 2.346485 1.780460 32 H 4.478437 6.053930 4.703074 2.339634 1.779930 33 O 6.244105 4.723843 2.192829 4.628318 8.074022 34 H 6.852923 5.063211 3.132433 5.575791 8.979602 31 32 33 34 31 H 0.000000 32 H 1.785855 0.000000 33 O 6.850956 6.762087 0.000000 34 H 7.768829 7.697750 0.964891 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.443450 -2.326433 0.402131 2 8 0 4.341824 -2.177838 -0.493258 3 6 0 3.547941 -1.073935 -0.364667 4 6 0 3.701049 -0.096972 0.619640 5 6 0 2.834740 0.993948 0.654160 6 6 0 1.798584 1.138710 -0.270221 7 6 0 0.938667 2.350645 -0.325908 8 6 0 -0.411001 2.357166 -0.613865 9 6 0 -1.386659 1.343308 -0.362541 10 6 0 -2.688546 1.486285 -0.919835 11 6 0 -3.680444 0.559652 -0.711129 12 6 0 -3.423544 -0.557580 0.098611 13 6 0 -2.163171 -0.716760 0.695851 14 6 0 -1.172219 0.207459 0.467630 15 1 0 -0.214441 0.075531 0.949084 16 1 0 -1.984761 -1.568069 1.337224 17 7 0 -4.444903 -1.520491 0.325335 18 8 0 -5.522684 -1.415667 -0.290796 19 8 0 -4.237571 -2.445477 1.133692 20 1 0 -4.656927 0.681715 -1.157420 21 1 0 -2.897012 2.352765 -1.536782 22 1 0 -0.811913 3.284916 -1.012021 23 1 0 1.470520 3.258480 -0.576752 24 6 0 1.659044 0.139857 -1.247382 25 6 0 2.516366 -0.946680 -1.299221 26 1 0 2.403739 -1.705142 -2.064734 27 1 0 0.873628 0.226046 -1.988004 28 1 0 2.931628 1.743112 1.427051 29 1 0 4.480990 -0.174563 1.364360 30 1 0 5.953421 -3.237141 0.097154 31 1 0 6.130924 -1.480370 0.325814 32 1 0 5.102238 -2.429092 1.435323 33 8 0 1.253891 3.123665 1.723316 34 1 0 0.563071 3.785766 1.599203 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5276906 0.1604906 0.1352191 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1423.4508682760 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.32D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.41D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000388 -0.000022 -0.000283 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 20782272. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2168. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2483 2313. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 655. Iteration 1 A^-1*A deviation from orthogonality is 1.23D-12 for 1309 1223. Error on total polarization charges = 0.02529 SCF Done: E(RB3LYP) = -935.941236107 A.U. after 12 cycles NFock= 12 Conv=0.33D-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 0.000085510 -0.000014385 -0.000186415 2 8 -0.000163113 0.000026476 0.000321623 3 6 0.000137883 -0.000026902 -0.000252351 4 6 0.000005605 -0.000033816 -0.000088606 5 6 -0.000043125 -0.000272666 -0.000042071 6 6 -0.000216312 0.001806622 -0.000647366 7 6 0.000048043 -0.001236149 -0.000226851 8 6 -0.000016002 0.000228677 -0.000230969 9 6 0.000647195 0.000047934 0.000267872 10 6 0.000006549 0.000072144 -0.000010219 11 6 -0.000235576 -0.000309630 0.000080400 12 6 -0.000062982 -0.000029980 0.000050663 13 6 0.000227231 0.000185735 -0.000110208 14 6 0.000121136 -0.000362074 -0.000011029 15 1 0.000021642 -0.000163336 -0.000006624 16 1 0.000070151 0.000088051 -0.000030034 17 7 0.000021394 -0.000016849 -0.000020506 18 8 0.000394699 0.000427002 -0.000127603 19 8 -0.000392366 -0.000399839 0.000140996 20 1 0.000015266 0.000021670 -0.000006799 21 1 -0.000009499 -0.000011876 0.000003690 22 1 -0.000033282 0.000073756 0.000002893 23 1 -0.000056604 -0.000276765 0.000173490 24 6 -0.000172749 0.000096128 0.000415326 25 6 0.000000759 -0.000021125 -0.000056993 26 1 0.000019878 -0.000010404 -0.000061002 27 1 -0.000035924 -0.000005075 0.000065969 28 1 -0.000388553 -0.000061542 0.000411927 29 1 -0.000045553 0.000013192 0.000068734 30 1 0.000016991 -0.000001269 -0.000061157 31 1 -0.000041022 -0.000030073 0.000004481 32 1 0.000028276 0.000041633 0.000024883 33 8 -0.000138589 0.000188350 0.000547621 34 1 0.000183046 -0.000033617 -0.000403764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001806622 RMS 0.000290954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002529963 RMS 0.000373895 Search for a saddle point. Step number 42 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 25 27 28 30 32 33 34 35 36 37 38 39 40 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 --- -0.01440 0.00152 0.00242 0.00421 0.00995 Eigenvalues --- 0.01269 0.01281 0.01455 0.01557 0.01723 Eigenvalues --- 0.01742 0.01800 0.01814 0.01904 0.02002 Eigenvalues --- 0.02115 0.02272 0.02326 0.02336 0.02465 Eigenvalues --- 0.02543 0.02614 0.02738 0.02824 0.02986 Eigenvalues --- 0.03099 0.03320 0.04051 0.06260 0.07078 Eigenvalues --- 0.08520 0.08557 0.09718 0.10869 0.10914 Eigenvalues --- 0.11041 0.11251 0.11362 0.11576 0.11781 Eigenvalues --- 0.11987 0.12434 0.12567 0.12758 0.14691 Eigenvalues --- 0.17286 0.17605 0.17682 0.18272 0.18495 Eigenvalues --- 0.18808 0.19127 0.19705 0.19989 0.21879 Eigenvalues --- 0.21978 0.23314 0.24808 0.25720 0.27064 Eigenvalues --- 0.27925 0.31565 0.32092 0.32296 0.32882 Eigenvalues --- 0.33056 0.33837 0.34169 0.34754 0.35197 Eigenvalues --- 0.35313 0.35466 0.35517 0.35591 0.35865 Eigenvalues --- 0.36146 0.36514 0.36656 0.37167 0.38581 Eigenvalues --- 0.39255 0.40300 0.40748 0.42773 0.43694 Eigenvalues --- 0.44130 0.44786 0.46094 0.46407 0.48497 Eigenvalues --- 0.48580 0.51855 0.51883 0.52131 0.64429 Eigenvalues --- 2.48779 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D26 D36 1 0.80880 0.28289 -0.19131 -0.16605 -0.14495 D32 D41 D35 D37 D40 1 -0.14218 0.13709 0.13560 -0.10804 0.10726 RFO step: Lambda0=4.873433193D-07 Lambda=-2.42843581D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00746646 RMS(Int)= 0.00006419 Iteration 2 RMS(Cart)= 0.00007469 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69734 0.00001 0.00000 0.00008 0.00008 2.69741 R2 2.05492 0.00000 0.00000 0.00002 0.00002 2.05493 R3 2.06514 0.00000 0.00000 -0.00007 -0.00007 2.06507 R4 2.06530 0.00000 0.00000 0.00006 0.00006 2.06536 R5 2.58097 0.00001 0.00000 0.00010 0.00010 2.58107 R6 2.63666 -0.00008 0.00000 -0.00009 -0.00009 2.63657 R7 2.64138 -0.00009 0.00000 -0.00002 -0.00002 2.64136 R8 2.63330 0.00005 0.00000 0.00008 0.00008 2.63338 R9 2.04312 0.00001 0.00000 0.00002 0.00002 2.04314 R10 2.63822 -0.00001 0.00000 -0.00026 -0.00026 2.63796 R11 2.04230 -0.00019 0.00000 -0.00029 -0.00029 2.04201 R12 2.81014 0.00034 0.00000 0.00000 0.00000 2.81014 R13 2.65372 0.00005 0.00000 0.00003 0.00003 2.65375 R14 2.60793 0.00074 0.00000 0.00032 0.00032 2.60825 R15 2.04401 -0.00006 0.00000 0.00001 0.00001 2.04403 R16 4.18148 -0.00007 0.00000 -0.00444 -0.00444 4.17704 R17 2.70104 0.00042 0.00000 -0.00021 -0.00021 2.70083 R18 2.05275 -0.00001 0.00000 0.00000 0.00000 2.05275 R19 2.68975 0.00005 0.00000 0.00015 0.00015 2.68989 R20 2.68934 0.00007 0.00000 0.00041 0.00041 2.68975 R21 2.59524 0.00002 0.00000 -0.00006 -0.00006 2.59518 R22 2.04830 -0.00000 0.00000 0.00000 0.00000 2.04830 R23 2.65228 -0.00010 0.00000 0.00003 0.00003 2.65231 R24 2.04195 -0.00000 0.00000 0.00001 0.00001 2.04196 R25 2.65274 -0.00008 0.00000 0.00005 0.00005 2.65279 R26 2.68699 0.00002 0.00000 -0.00021 -0.00021 2.68677 R27 2.59674 0.00006 0.00000 -0.00005 -0.00005 2.59670 R28 2.04223 0.00000 0.00000 0.00001 0.00001 2.04224 R29 2.04103 -0.00011 0.00000 0.00004 0.00004 2.04107 R30 2.35437 -0.00002 0.00000 0.00007 0.00007 2.35444 R31 2.35423 -0.00002 0.00000 0.00007 0.00007 2.35430 R32 4.37316 0.00020 0.00000 -0.00032 -0.00032 4.37284 R33 2.61729 0.00001 0.00000 0.00000 0.00000 2.61729 R34 2.04652 0.00001 0.00000 0.00004 0.00004 2.04656 R35 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R36 1.82338 -0.00001 0.00000 -0.00006 -0.00006 1.82332 A1 1.84752 0.00001 0.00000 0.00008 0.00008 1.84760 A2 1.94026 0.00000 0.00000 -0.00006 -0.00006 1.94020 A3 1.94104 -0.00001 0.00000 0.00002 0.00002 1.94106 A4 1.91111 -0.00000 0.00000 0.00008 0.00008 1.91119 A5 1.91016 0.00000 0.00000 -0.00010 -0.00010 1.91006 A6 1.91255 -0.00000 0.00000 -0.00002 -0.00002 1.91254 A7 2.06428 -0.00003 0.00000 -0.00014 -0.00014 2.06413 A8 2.17557 0.00000 0.00000 -0.00016 -0.00016 2.17540 A9 2.02597 0.00005 0.00000 0.00017 0.00017 2.02614 A10 2.08164 -0.00006 0.00000 -0.00002 -0.00002 2.08163 A11 2.09142 0.00004 0.00000 0.00017 0.00017 2.09159 A12 2.11162 -0.00003 0.00000 -0.00010 -0.00010 2.11152 A13 2.08013 -0.00001 0.00000 -0.00007 -0.00007 2.08006 A14 2.12490 0.00010 0.00000 -0.00020 -0.00020 2.12470 A15 2.09979 -0.00018 0.00000 -0.00051 -0.00051 2.09929 A16 2.05802 0.00008 0.00000 0.00071 0.00071 2.05873 A17 2.13943 0.00082 0.00000 -0.00005 -0.00005 2.13938 A18 2.04961 -0.00023 0.00000 0.00012 0.00012 2.04974 A19 2.08998 -0.00060 0.00000 -0.00014 -0.00014 2.08984 A20 2.18609 0.00179 0.00000 0.00021 0.00021 2.18630 A21 1.99147 -0.00063 0.00000 -0.00010 -0.00011 1.99136 A22 1.73925 -0.00077 0.00000 0.00102 0.00102 1.74027 A23 2.01366 -0.00100 0.00000 -0.00074 -0.00073 2.01292 A24 1.90806 -0.00016 0.00000 -0.00136 -0.00136 1.90670 A25 2.24917 0.00253 0.00000 0.00085 0.00085 2.25002 A26 2.02802 -0.00136 0.00000 -0.00059 -0.00059 2.02743 A27 2.00241 -0.00115 0.00000 -0.00012 -0.00012 2.00229 A28 2.07630 -0.00065 0.00000 -0.00031 -0.00031 2.07599 A29 2.17226 0.00092 0.00000 0.00062 0.00062 2.17288 A30 2.03353 -0.00027 0.00000 -0.00026 -0.00026 2.03326 A31 2.13334 0.00017 0.00000 0.00014 0.00014 2.13348 A32 2.07039 -0.00008 0.00000 -0.00009 -0.00009 2.07031 A33 2.07941 -0.00009 0.00000 -0.00005 -0.00005 2.07936 A34 2.08584 0.00001 0.00000 0.00006 0.00006 2.08590 A35 2.11029 -0.00000 0.00000 -0.00001 -0.00001 2.11028 A36 2.08704 -0.00000 0.00000 -0.00005 -0.00005 2.08699 A37 2.09447 -0.00005 0.00000 -0.00011 -0.00011 2.09436 A38 2.09391 0.00003 0.00000 0.00005 0.00005 2.09396 A39 2.09475 0.00002 0.00000 0.00006 0.00006 2.09480 A40 2.09503 0.00003 0.00000 0.00011 0.00011 2.09514 A41 2.08294 -0.00001 0.00000 -0.00003 -0.00003 2.08291 A42 2.10520 -0.00001 0.00000 -0.00009 -0.00008 2.10512 A43 2.12354 0.00012 0.00000 0.00002 0.00002 2.12356 A44 2.08420 0.00001 0.00000 0.00019 0.00019 2.08439 A45 2.07522 -0.00012 0.00000 -0.00022 -0.00022 2.07500 A46 2.07780 0.00001 0.00000 0.00000 0.00000 2.07780 A47 2.07914 -0.00001 0.00000 0.00005 0.00005 2.07919 A48 2.12625 0.00000 0.00000 -0.00005 -0.00005 2.12620 A49 2.12062 0.00016 0.00000 0.00004 0.00004 2.12066 A50 2.08441 -0.00007 0.00000 -0.00004 -0.00004 2.08437 A51 2.07803 -0.00008 0.00000 0.00001 0.00001 2.07804 A52 2.09813 -0.00001 0.00000 -0.00012 -0.00012 2.09801 A53 2.07758 0.00000 0.00000 0.00006 0.00006 2.07765 A54 2.10745 0.00001 0.00000 0.00006 0.00006 2.10750 A55 1.58940 0.00015 0.00000 -0.00038 -0.00041 1.58899 A56 1.46983 0.00019 0.00000 0.01298 0.01300 1.48283 D1 -3.10130 -0.00010 0.00000 0.01534 0.01534 -3.08597 D2 -1.02749 -0.00010 0.00000 0.01545 0.01545 -1.01204 D3 1.10879 -0.00010 0.00000 0.01540 0.01540 1.12419 D4 -0.04760 0.00020 0.00000 -0.01598 -0.01598 -0.06359 D5 3.09732 0.00012 0.00000 -0.01441 -0.01441 3.08291 D6 3.13692 0.00002 0.00000 0.00157 0.00157 3.13849 D7 -0.01111 0.00009 0.00000 0.00122 0.00122 -0.00989 D8 -0.00811 0.00010 0.00000 -0.00005 -0.00005 -0.00816 D9 3.12705 0.00017 0.00000 -0.00040 -0.00040 3.12665 D10 3.14061 -0.00001 0.00000 -0.00181 -0.00181 3.13880 D11 -0.00802 0.00002 0.00000 -0.00152 -0.00152 -0.00954 D12 0.00216 -0.00008 0.00000 -0.00032 -0.00032 0.00183 D13 3.13671 -0.00005 0.00000 -0.00003 -0.00003 3.13668 D14 0.00835 0.00005 0.00000 0.00045 0.00045 0.00880 D15 3.11638 0.00021 0.00000 0.00051 0.00051 3.11689 D16 -3.12692 -0.00002 0.00000 0.00079 0.00079 -3.12613 D17 -0.01890 0.00014 0.00000 0.00085 0.00085 -0.01804 D18 -3.04575 -0.00005 0.00000 0.00036 0.00036 -3.04540 D19 -0.00242 -0.00022 0.00000 -0.00045 -0.00045 -0.00286 D20 0.12864 -0.00020 0.00000 0.00032 0.00032 0.12895 D21 -3.11121 -0.00037 0.00000 -0.00049 -0.00049 -3.11170 D22 -2.50587 -0.00027 0.00000 0.00026 0.00026 -2.50561 D23 1.10675 -0.00032 0.00000 0.00198 0.00198 1.10873 D24 -0.37501 -0.00006 0.00000 -0.00052 -0.00052 -0.37552 D25 0.73617 -0.00012 0.00000 0.00107 0.00107 0.73724 D26 -1.93440 -0.00017 0.00000 0.00279 0.00279 -1.93161 D27 2.86703 0.00009 0.00000 0.00029 0.00029 2.86733 D28 -0.00370 0.00024 0.00000 0.00007 0.00007 -0.00363 D29 -3.12859 0.00012 0.00000 -0.00019 -0.00019 -3.12878 D30 3.04255 0.00015 0.00000 -0.00071 -0.00071 3.04183 D31 -0.08235 0.00004 0.00000 -0.00096 -0.00096 -0.08331 D32 0.51875 -0.00040 0.00000 -0.00181 -0.00181 0.51695 D33 -2.71944 -0.00028 0.00000 0.00012 0.00012 -2.71931 D34 -3.09911 -0.00025 0.00000 -0.00339 -0.00339 -3.10250 D35 -0.05411 -0.00014 0.00000 -0.00146 -0.00146 -0.05557 D36 -1.53615 -0.00051 0.00000 -0.00211 -0.00211 -1.53826 D37 1.50884 -0.00039 0.00000 -0.00018 -0.00018 1.50866 D38 -2.99394 -0.00045 0.00000 0.02977 0.02978 -2.96417 D39 -0.67529 0.00112 0.00000 0.02992 0.02992 -0.64537 D40 -2.98435 -0.00024 0.00000 -0.00285 -0.00285 -2.98719 D41 0.20940 -0.00037 0.00000 -0.00395 -0.00395 0.20545 D42 0.25267 -0.00034 0.00000 -0.00473 -0.00473 0.24794 D43 -2.83677 -0.00047 0.00000 -0.00583 -0.00583 -2.84260 D44 -3.13078 -0.00010 0.00000 -0.00236 -0.00236 -3.13314 D45 0.02094 -0.00011 0.00000 -0.00217 -0.00217 0.01877 D46 -0.03724 0.00006 0.00000 -0.00132 -0.00132 -0.03856 D47 3.11448 0.00004 0.00000 -0.00113 -0.00113 3.11335 D48 3.11339 0.00012 0.00000 0.00241 0.00241 3.11580 D49 -0.00537 0.00003 0.00000 0.00283 0.00283 -0.00254 D50 0.02279 0.00001 0.00000 0.00134 0.00134 0.02412 D51 -3.09597 -0.00008 0.00000 0.00176 0.00176 -3.09421 D52 0.02255 -0.00008 0.00000 0.00033 0.00033 0.02288 D53 -3.12468 -0.00003 0.00000 0.00018 0.00018 -3.12450 D54 -3.12922 -0.00007 0.00000 0.00014 0.00014 -3.12908 D55 0.00674 -0.00002 0.00000 -0.00001 -0.00001 0.00673 D56 0.00776 0.00005 0.00000 0.00071 0.00071 0.00848 D57 3.13752 0.00005 0.00000 0.00053 0.00053 3.13806 D58 -3.12827 0.00000 0.00000 0.00086 0.00086 -3.12741 D59 0.00149 -0.00000 0.00000 0.00068 0.00068 0.00217 D60 -0.02173 0.00001 0.00000 -0.00070 -0.00070 -0.02242 D61 3.11505 -0.00004 0.00000 -0.00068 -0.00068 3.11438 D62 3.13170 0.00001 0.00000 -0.00051 -0.00051 3.13119 D63 -0.01470 -0.00004 0.00000 -0.00049 -0.00049 -0.01520 D64 0.10393 -0.00060 0.00000 0.00196 0.00196 0.10589 D65 -3.03810 -0.00061 0.00000 0.00189 0.00189 -3.03621 D66 -3.04950 -0.00060 0.00000 0.00178 0.00178 -3.04772 D67 0.09166 -0.00061 0.00000 0.00171 0.00171 0.09337 D68 0.00571 -0.00004 0.00000 -0.00037 -0.00037 0.00534 D69 3.12458 0.00005 0.00000 -0.00078 -0.00078 3.12380 D70 -3.13101 0.00001 0.00000 -0.00039 -0.00039 -3.13140 D71 -0.01214 0.00010 0.00000 -0.00080 -0.00080 -0.01294 D72 1.80784 -0.00003 0.00000 -0.02689 -0.02687 1.78097 D73 0.00384 -0.00009 0.00000 0.00032 0.00032 0.00415 D74 -3.13060 -0.00012 0.00000 0.00002 0.00002 -3.13058 D75 3.12879 0.00002 0.00000 0.00057 0.00057 3.12936 D76 -0.00564 -0.00000 0.00000 0.00027 0.00027 -0.00537 Item Value Threshold Converged? Maximum Force 0.002530 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.031005 0.001800 NO RMS Displacement 0.007458 0.001200 NO Predicted change in Energy=-1.194774D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084072 0.207587 0.928857 2 8 0 -0.175230 -0.772508 1.429769 3 6 0 1.016504 -0.346803 1.943653 4 6 0 1.448245 0.979908 1.951309 5 6 0 2.684680 1.303512 2.506660 6 6 0 3.521446 0.329321 3.053870 7 6 0 4.788001 0.664900 3.757131 8 6 0 5.950679 -0.076847 3.702188 9 6 0 6.439438 -0.902927 2.643240 10 6 0 7.575379 -1.727175 2.880742 11 6 0 8.107176 -2.539333 1.909365 12 6 0 7.537834 -2.546920 0.626506 13 6 0 6.439372 -1.720697 0.341243 14 6 0 5.904262 -0.923791 1.324494 15 1 0 5.069791 -0.283018 1.080252 16 1 0 6.025259 -1.716134 -0.656965 17 7 0 8.083207 -3.380733 -0.387781 18 8 0 8.991352 -4.180166 -0.090308 19 8 0 7.639927 -3.292494 -1.548746 20 1 0 8.960786 -3.168246 2.117760 21 1 0 8.027091 -1.717362 3.866000 22 1 0 6.632117 0.037958 4.540306 23 1 0 4.651612 1.245431 4.659547 24 6 0 3.069656 -1.000088 3.028903 25 6 0 1.840117 -1.336611 2.487383 26 1 0 1.499192 -2.365064 2.483658 27 1 0 3.687885 -1.780242 3.455547 28 1 0 3.036163 2.325279 2.495934 29 1 0 0.839608 1.765708 1.525830 30 1 0 -1.974662 -0.339147 0.628153 31 1 0 -1.345802 0.934505 1.701693 32 1 0 -0.666943 0.727811 0.062894 33 8 0 5.163637 2.672140 2.911127 34 1 0 6.048619 2.687735 3.295209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427408 0.000000 3 C 2.397828 1.365844 0.000000 4 C 2.838049 2.445125 1.395213 0.000000 5 C 4.230131 3.694406 2.413157 1.393522 0.000000 6 C 5.073588 4.185348 2.822138 2.436609 1.395946 7 C 6.533721 5.667134 4.305396 3.809749 2.528925 8 C 7.567033 6.570737 5.245132 4.945120 3.741848 9 C 7.795868 6.726317 5.496082 5.379204 4.357205 10 C 9.085112 7.942836 6.767748 6.762685 5.765756 11 C 9.642925 8.482330 7.421994 7.531810 6.672906 12 C 9.056268 7.955195 7.007364 7.160776 6.474095 13 C 7.788824 6.770296 5.819176 5.898892 5.285128 14 C 7.090371 6.082284 4.960489 4.886005 4.089511 15 H 6.175245 5.279394 4.144716 3.933105 3.200074 16 H 7.533799 6.609913 5.807402 5.917837 5.503295 17 N 9.932199 8.849186 8.036082 8.277031 7.711292 18 O 11.036541 9.896918 9.079090 9.364455 8.751519 19 O 9.720969 8.734905 8.046346 8.297031 7.881882 20 H 10.663439 9.469936 8.432229 8.583307 7.716047 21 H 9.764504 8.608486 7.397445 7.363594 6.286083 22 H 8.521204 7.528099 6.198852 5.870494 4.617316 23 H 6.920494 6.148328 4.808877 4.203166 2.916696 24 C 4.808547 3.624679 2.412464 2.776789 2.393223 25 C 3.655740 2.344863 1.397749 2.409813 2.771987 26 H 3.963483 2.539805 2.144289 3.387451 3.855433 27 H 5.753886 4.476937 3.387750 3.859682 3.378809 28 H 4.890469 4.587595 3.394710 2.151307 1.080584 29 H 2.546500 2.735263 2.160687 1.081182 2.140080 30 H 1.087424 2.017014 3.267670 3.899608 5.285507 31 H 1.092789 2.087600 2.698292 2.805543 4.126611 32 H 1.092941 2.088322 2.743363 2.846698 4.187696 33 O 7.002662 6.524072 5.220032 4.193928 2.860413 34 H 7.913662 7.361348 6.029703 5.087846 3.722092 6 7 8 9 10 6 C 0.000000 7 C 1.487061 0.000000 8 C 2.546853 1.380227 0.000000 9 C 3.194015 2.534971 1.429218 0.000000 10 C 4.549014 3.776183 2.457235 1.423430 0.000000 11 C 5.528832 4.969735 3.732094 2.449029 1.373310 12 C 5.504201 5.261006 4.252074 2.824252 2.398952 13 C 4.480537 4.481784 3.773197 2.442936 2.782016 14 C 3.199820 3.112507 2.524460 1.423355 2.420737 15 H 2.582150 2.853705 2.773628 2.168675 3.406658 16 H 4.921714 5.165692 4.657793 3.424062 3.862430 17 N 6.813158 6.663769 5.673727 4.246008 3.698024 18 O 7.755076 7.479680 6.361285 4.972408 4.104788 19 O 7.159854 7.207411 6.384845 4.972318 4.698377 20 H 6.534195 5.898532 4.596510 3.430014 2.139668 21 H 5.014909 4.022279 2.651341 2.163120 1.083916 22 H 3.459865 2.099329 1.086270 2.126324 2.599922 23 H 2.166733 1.081653 2.086272 3.446340 4.533095 24 C 1.404302 2.501042 3.099351 3.393171 4.566415 25 C 2.433743 3.782635 4.467603 4.622351 5.761987 26 H 3.416776 4.649589 5.151357 5.154545 6.122468 27 H 2.153904 2.698134 2.842995 3.000095 3.930118 28 H 2.128530 2.723309 3.964802 4.693111 6.097125 29 H 3.404463 4.666936 5.852742 6.303040 7.707570 30 H 6.044680 7.518791 8.504676 8.670381 9.909796 31 H 5.087703 6.474646 7.633049 8.054354 9.384144 32 H 5.162106 6.588457 7.595055 7.734219 9.050033 33 O 2.864606 2.210394 2.966841 3.805331 5.017111 34 H 3.465107 2.427837 2.796094 3.670240 4.689799 11 12 13 14 15 11 C 0.000000 12 C 1.403543 0.000000 13 C 2.431202 1.403794 0.000000 14 C 2.793721 2.406302 1.374112 0.000000 15 H 3.873511 3.379700 2.118680 1.080086 0.000000 16 H 3.405596 2.150672 1.080708 2.137435 2.446357 17 N 2.446510 1.421779 2.447323 3.703546 4.564168 18 O 2.733642 2.300876 3.570410 4.704866 5.651249 19 O 3.569889 2.301744 2.735678 4.108381 4.751229 20 H 1.080561 2.152830 3.407190 3.874170 4.953868 21 H 2.123786 3.379624 3.865847 3.405204 4.308521 22 H 3.967377 4.777002 4.556551 3.434558 3.809969 23 H 5.816258 6.243206 5.535499 4.171000 3.914381 24 C 5.385095 5.303661 4.370101 3.308447 2.883048 25 C 6.407547 6.114874 5.089851 4.247352 3.677073 26 H 6.635181 6.320386 5.423147 4.777611 4.365047 27 H 4.743103 4.838737 4.156094 3.191743 3.129436 28 H 7.051501 6.891888 5.709154 4.489400 3.597639 29 H 8.455650 8.017093 6.701912 5.738001 4.721257 30 H 10.398354 9.765339 8.531528 7.931213 7.059169 31 H 10.073205 9.601840 8.337257 7.493928 6.559602 32 H 9.543000 8.852113 7.521462 6.892036 5.913283 33 O 6.068558 6.172106 5.246792 3.999582 3.477624 34 H 5.786230 6.061464 5.320985 4.116756 3.832691 16 17 18 19 20 16 H 0.000000 17 N 2.660545 0.000000 18 O 3.897469 1.245918 0.000000 19 O 2.426384 1.245842 2.177464 0.000000 20 H 4.292441 2.663275 2.429091 3.899150 0.000000 21 H 4.946165 4.567779 4.758947 5.652469 2.456256 22 H 5.518763 6.170831 6.693367 7.013141 4.644478 23 H 6.238836 7.658509 8.416150 8.250193 6.671597 24 C 4.778487 6.517430 7.410051 6.862753 6.343226 25 C 5.248464 7.170855 8.116061 7.331685 7.361755 26 H 5.547063 7.254377 8.127260 7.404663 7.513612 27 H 4.730770 6.054056 6.816119 6.553510 5.614242 28 H 5.933674 8.145369 9.190959 8.313450 8.088448 29 H 6.616555 9.089416 10.218427 9.015696 9.520915 30 H 8.218659 10.556708 11.641438 10.290844 11.393277 31 H 8.180568 10.577967 11.671670 10.448742 11.100965 32 H 7.160771 9.677209 10.834869 9.368262 10.587489 33 O 5.721068 7.486251 8.403221 7.848525 7.011269 34 H 5.917288 7.384462 8.203016 7.858709 6.645271 21 22 23 24 25 21 H 0.000000 22 H 2.341322 0.000000 23 H 4.560890 2.322630 0.000000 24 C 5.078521 4.006621 3.194361 0.000000 25 C 6.350134 5.391401 4.392009 1.385012 0.000000 26 H 6.704017 6.029199 5.263831 2.151001 1.083494 27 H 4.359029 3.626439 3.396040 1.082993 2.132697 28 H 6.567296 4.726751 2.908086 3.367972 3.852277 29 H 8.322745 6.754654 4.962080 3.857715 3.398527 30 H 10.602745 9.461702 7.916472 5.625441 4.359382 31 H 9.978364 8.515205 6.694366 5.000040 3.990659 32 H 9.799425 8.590658 7.048700 5.073955 4.052819 33 O 5.327183 3.427766 2.314010 4.228934 5.224503 34 H 4.862616 2.985306 2.427609 4.748177 5.878728 26 27 28 29 30 26 H 0.000000 27 H 2.465149 0.000000 28 H 4.935762 4.266251 0.000000 29 H 4.291359 4.940674 2.465578 0.000000 30 H 4.428872 6.491175 5.974625 3.627169 0.000000 31 H 4.426355 5.981961 4.665478 2.344748 1.780490 32 H 4.485323 6.063412 4.710052 2.342458 1.779900 33 O 6.243741 4.722070 2.195186 4.630107 8.076826 34 H 6.847385 5.055848 3.137691 5.578049 8.980437 31 32 33 34 31 H 0.000000 32 H 1.785842 0.000000 33 O 6.845063 6.774106 0.000000 34 H 7.764700 7.706357 0.964861 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.453545 -2.318008 0.396688 2 8 0 4.340858 -2.180498 -0.486778 3 6 0 3.548045 -1.075402 -0.361320 4 6 0 3.701831 -0.096336 0.620719 5 6 0 2.835685 0.994816 0.653603 6 6 0 1.798731 1.137295 -0.270027 7 6 0 0.939105 2.349327 -0.328106 8 6 0 -0.411089 2.355723 -0.614397 9 6 0 -1.387344 1.343038 -0.361292 10 6 0 -2.690611 1.488815 -0.914823 11 6 0 -3.682753 0.562344 -0.706770 12 6 0 -3.424993 -0.557645 0.098908 13 6 0 -2.163636 -0.719182 0.693486 14 6 0 -1.172425 0.204902 0.465989 15 1 0 -0.214208 0.071205 0.946126 16 1 0 -1.984643 -1.572293 1.332306 17 7 0 -4.446336 -1.520700 0.324384 18 8 0 -5.524435 -1.414566 -0.291041 19 8 0 -4.238794 -2.447273 1.130926 20 1 0 -4.660186 0.686648 -1.150375 21 1 0 -2.899867 2.357424 -1.528503 22 1 0 -0.811435 3.282780 -1.014734 23 1 0 1.470722 3.255938 -0.583864 24 6 0 1.658419 0.136383 -1.244990 25 6 0 2.515836 -0.950148 -1.295428 26 1 0 2.402628 -1.710215 -2.059261 27 1 0 0.872111 0.220834 -1.984897 28 1 0 2.933956 1.745435 1.424690 29 1 0 4.482084 -0.172597 1.365262 30 1 0 5.969409 -3.223522 0.086171 31 1 0 6.131478 -1.465007 0.313115 32 1 0 5.124552 -2.424193 1.433515 33 8 0 1.254086 3.128100 1.716433 34 1 0 0.543941 3.770823 1.599998 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5282850 0.1604015 0.1351099 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1423.4137185337 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.32D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.44D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000189 -0.000045 -0.000127 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20782272. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 842. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1572 1381. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1616. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-14 for 1309 1223. Error on total polarization charges = 0.02531 SCF Done: E(RB3LYP) = -935.941252447 A.U. after 13 cycles NFock= 13 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 0.000115778 -0.000015547 -0.000270709 2 8 -0.000225494 0.000047596 0.000524998 3 6 0.000176068 -0.000051323 -0.000370765 4 6 -0.000007353 0.000025545 -0.000074072 5 6 -0.000182460 -0.000335182 -0.000056705 6 6 -0.000211279 0.001749947 -0.000545958 7 6 0.000087915 -0.001109752 -0.000292368 8 6 0.000090719 0.000077404 -0.000233886 9 6 0.000570763 0.000104856 0.000228627 10 6 0.000002864 0.000021138 0.000001359 11 6 -0.000236533 -0.000302249 0.000110349 12 6 -0.000049708 -0.000050898 0.000013520 13 6 0.000226494 0.000231539 -0.000107309 14 6 0.000181356 -0.000282028 0.000012971 15 1 0.000002970 -0.000193733 0.000036549 16 1 0.000070474 0.000085990 -0.000029158 17 7 -0.000005453 0.000021786 0.000026937 18 8 0.000432679 0.000410336 -0.000128974 19 8 -0.000407576 -0.000407835 0.000107713 20 1 0.000010739 0.000020841 -0.000003302 21 1 -0.000018211 -0.000022485 0.000008976 22 1 -0.000006276 0.000089587 -0.000019191 23 1 -0.000063908 -0.000235098 0.000124872 24 6 -0.000159761 0.000092836 0.000402997 25 6 0.000018189 -0.000017935 -0.000096184 26 1 0.000023871 -0.000009435 -0.000062600 27 1 -0.000054418 0.000009591 0.000079493 28 1 -0.000321194 0.000016814 0.000394707 29 1 -0.000046651 0.000010424 0.000070314 30 1 0.000029988 -0.000006041 -0.000087433 31 1 -0.000065116 -0.000049814 0.000013548 32 1 0.000039271 0.000059729 0.000045675 33 8 -0.000149740 0.000003801 0.000494332 34 1 0.000130997 0.000009596 -0.000319322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001749947 RMS 0.000281344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002412489 RMS 0.000364966 Search for a saddle point. Step number 43 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 25 27 28 30 32 33 34 35 36 37 38 39 40 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 --- -0.01441 0.00180 0.00228 0.00408 0.00978 Eigenvalues --- 0.01222 0.01276 0.01458 0.01564 0.01722 Eigenvalues --- 0.01742 0.01791 0.01810 0.01884 0.02000 Eigenvalues --- 0.02105 0.02276 0.02328 0.02335 0.02462 Eigenvalues --- 0.02542 0.02614 0.02735 0.02824 0.02983 Eigenvalues --- 0.03093 0.03317 0.04048 0.06252 0.06901 Eigenvalues --- 0.08520 0.08557 0.09714 0.10868 0.10913 Eigenvalues --- 0.11040 0.11251 0.11346 0.11578 0.11781 Eigenvalues --- 0.11974 0.12434 0.12567 0.12758 0.14685 Eigenvalues --- 0.17287 0.17605 0.17683 0.18272 0.18507 Eigenvalues --- 0.18826 0.19129 0.19704 0.19988 0.21879 Eigenvalues --- 0.21978 0.23317 0.24811 0.25725 0.27077 Eigenvalues --- 0.27932 0.31573 0.32094 0.32303 0.32882 Eigenvalues --- 0.33055 0.33837 0.34169 0.34757 0.35195 Eigenvalues --- 0.35319 0.35468 0.35519 0.35591 0.35865 Eigenvalues --- 0.36147 0.36515 0.36655 0.37167 0.38586 Eigenvalues --- 0.39266 0.40302 0.40748 0.42777 0.43694 Eigenvalues --- 0.44131 0.44782 0.46094 0.46379 0.48496 Eigenvalues --- 0.48580 0.51855 0.51883 0.52131 0.64429 Eigenvalues --- 2.44820 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D26 D36 1 0.80496 0.28074 -0.18521 -0.16396 -0.14999 D32 D41 D35 D40 D37 1 -0.14690 0.14489 0.13264 0.11567 -0.11028 RFO step: Lambda0=2.944523358D-11 Lambda=-3.02636679D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00918241 RMS(Int)= 0.00011231 Iteration 2 RMS(Cart)= 0.00011415 RMS(Int)= 0.00000551 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69741 0.00001 0.00000 0.00005 0.00005 2.69746 R2 2.05493 0.00000 0.00000 0.00002 0.00002 2.05496 R3 2.06507 -0.00000 0.00000 -0.00006 -0.00006 2.06502 R4 2.06536 -0.00000 0.00000 0.00005 0.00005 2.06541 R5 2.58107 -0.00001 0.00000 0.00014 0.00014 2.58121 R6 2.63657 -0.00007 0.00000 -0.00003 -0.00003 2.63654 R7 2.64136 -0.00007 0.00000 -0.00014 -0.00014 2.64122 R8 2.63338 0.00003 0.00000 0.00006 0.00006 2.63344 R9 2.04314 0.00001 0.00000 0.00001 0.00001 2.04315 R10 2.63796 0.00007 0.00000 0.00018 0.00018 2.63813 R11 2.04201 -0.00009 0.00000 -0.00002 -0.00002 2.04199 R12 2.81014 0.00036 0.00000 0.00062 0.00062 2.81076 R13 2.65375 0.00002 0.00000 -0.00019 -0.00019 2.65356 R14 2.60825 0.00084 0.00000 -0.00031 -0.00031 2.60794 R15 2.04403 -0.00006 0.00000 -0.00018 -0.00018 2.04385 R16 4.17704 -0.00018 0.00000 -0.00077 -0.00077 4.17626 R17 2.70083 0.00031 0.00000 -0.00003 -0.00003 2.70080 R18 2.05275 -0.00001 0.00000 -0.00001 -0.00001 2.05274 R19 2.68989 0.00006 0.00000 -0.00007 -0.00007 2.68982 R20 2.68975 -0.00002 0.00000 -0.00043 -0.00043 2.68932 R21 2.59518 -0.00000 0.00000 0.00000 0.00000 2.59518 R22 2.04830 -0.00000 0.00000 -0.00001 -0.00001 2.04830 R23 2.65231 -0.00007 0.00000 0.00005 0.00005 2.65236 R24 2.04196 -0.00000 0.00000 -0.00001 -0.00001 2.04195 R25 2.65279 -0.00006 0.00000 -0.00007 -0.00007 2.65272 R26 2.68677 -0.00000 0.00000 0.00015 0.00015 2.68692 R27 2.59670 0.00004 0.00000 0.00011 0.00011 2.59680 R28 2.04224 0.00000 0.00000 -0.00001 -0.00001 2.04224 R29 2.04107 -0.00013 0.00000 0.00003 0.00003 2.04110 R30 2.35444 0.00002 0.00000 -0.00006 -0.00006 2.35438 R31 2.35430 0.00002 0.00000 -0.00007 -0.00007 2.35423 R32 4.37284 0.00016 0.00000 -0.00311 -0.00311 4.36973 R33 2.61729 0.00001 0.00000 0.00012 0.00012 2.61741 R34 2.04656 -0.00001 0.00000 0.00003 0.00003 2.04659 R35 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04750 R36 1.82332 -0.00001 0.00000 -0.00009 -0.00009 1.82323 A1 1.84760 0.00000 0.00000 0.00007 0.00007 1.84766 A2 1.94020 0.00000 0.00000 -0.00003 -0.00003 1.94017 A3 1.94106 -0.00000 0.00000 0.00001 0.00001 1.94108 A4 1.91119 -0.00000 0.00000 0.00004 0.00004 1.91123 A5 1.91006 0.00000 0.00000 -0.00008 -0.00008 1.90998 A6 1.91254 0.00000 0.00000 -0.00002 -0.00002 1.91252 A7 2.06413 -0.00000 0.00000 -0.00007 -0.00007 2.06406 A8 2.17540 0.00002 0.00000 -0.00013 -0.00013 2.17527 A9 2.02614 0.00003 0.00000 0.00009 0.00009 2.02623 A10 2.08163 -0.00004 0.00000 0.00003 0.00003 2.08166 A11 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A12 2.11152 -0.00001 0.00000 -0.00012 -0.00012 2.11140 A13 2.08006 0.00001 0.00000 0.00012 0.00012 2.08018 A14 2.12470 0.00013 0.00000 -0.00006 -0.00006 2.12464 A15 2.09929 -0.00017 0.00000 -0.00046 -0.00046 2.09883 A16 2.05873 0.00004 0.00000 0.00050 0.00050 2.05923 A17 2.13938 0.00078 0.00000 0.00091 0.00091 2.14029 A18 2.04974 -0.00025 0.00000 -0.00001 -0.00001 2.04973 A19 2.08984 -0.00055 0.00000 -0.00088 -0.00088 2.08896 A20 2.18630 0.00185 0.00000 -0.00000 -0.00000 2.18630 A21 1.99136 -0.00070 0.00000 -0.00056 -0.00056 1.99080 A22 1.74027 -0.00084 0.00000 0.00126 0.00126 1.74153 A23 2.01292 -0.00098 0.00000 0.00085 0.00085 2.01377 A24 1.90670 -0.00014 0.00000 -0.00087 -0.00087 1.90584 A25 2.25002 0.00241 0.00000 -0.00076 -0.00076 2.24926 A26 2.02743 -0.00128 0.00000 0.00030 0.00030 2.02773 A27 2.00229 -0.00112 0.00000 0.00077 0.00077 2.00306 A28 2.07599 -0.00060 0.00000 0.00018 0.00018 2.07616 A29 2.17288 0.00083 0.00000 -0.00039 -0.00039 2.17250 A30 2.03326 -0.00023 0.00000 0.00021 0.00021 2.03348 A31 2.13348 0.00015 0.00000 -0.00016 -0.00017 2.13331 A32 2.07031 -0.00007 0.00000 0.00009 0.00009 2.07039 A33 2.07936 -0.00007 0.00000 0.00007 0.00007 2.07943 A34 2.08590 -0.00000 0.00000 -0.00002 -0.00002 2.08587 A35 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A36 2.08699 0.00000 0.00000 0.00003 0.00003 2.08702 A37 2.09436 -0.00006 0.00000 0.00007 0.00007 2.09443 A38 2.09396 0.00003 0.00000 -0.00006 -0.00006 2.09390 A39 2.09480 0.00003 0.00000 -0.00001 -0.00001 2.09479 A40 2.09514 0.00002 0.00000 -0.00012 -0.00012 2.09502 A41 2.08291 -0.00001 0.00000 0.00006 0.00006 2.08297 A42 2.10512 -0.00001 0.00000 0.00006 0.00006 2.10518 A43 2.12356 0.00012 0.00000 -0.00001 -0.00001 2.12356 A44 2.08439 -0.00002 0.00000 -0.00033 -0.00033 2.08406 A45 2.07500 -0.00009 0.00000 0.00032 0.00032 2.07533 A46 2.07780 0.00001 0.00000 0.00001 0.00001 2.07781 A47 2.07919 -0.00000 0.00000 -0.00001 -0.00001 2.07918 A48 2.12620 -0.00001 0.00000 0.00000 0.00000 2.12620 A49 2.12066 0.00015 0.00000 0.00003 0.00003 2.12069 A50 2.08437 -0.00007 0.00000 -0.00007 -0.00007 2.08430 A51 2.07804 -0.00008 0.00000 0.00005 0.00005 2.07809 A52 2.09801 0.00001 0.00000 -0.00000 -0.00000 2.09801 A53 2.07765 -0.00001 0.00000 0.00004 0.00004 2.07769 A54 2.10750 -0.00001 0.00000 -0.00004 -0.00004 2.10747 A55 1.58899 0.00015 0.00000 -0.00078 -0.00083 1.58816 A56 1.48283 0.00017 0.00000 0.01778 0.01782 1.50065 D1 -3.08597 -0.00016 0.00000 0.01174 0.01174 -3.07423 D2 -1.01204 -0.00016 0.00000 0.01182 0.01182 -1.00022 D3 1.12419 -0.00016 0.00000 0.01178 0.01178 1.13597 D4 -0.06359 0.00026 0.00000 -0.01166 -0.01166 -0.07524 D5 3.08291 0.00018 0.00000 -0.01032 -0.01032 3.07260 D6 3.13849 0.00001 0.00000 0.00052 0.00052 3.13900 D7 -0.00989 0.00008 0.00000 0.00107 0.00107 -0.00882 D8 -0.00816 0.00010 0.00000 -0.00086 -0.00086 -0.00902 D9 3.12665 0.00017 0.00000 -0.00030 -0.00030 3.12634 D10 3.13880 0.00000 0.00000 -0.00105 -0.00105 3.13774 D11 -0.00954 0.00002 0.00000 -0.00059 -0.00059 -0.01012 D12 0.00183 -0.00007 0.00000 0.00021 0.00021 0.00204 D13 3.13668 -0.00005 0.00000 0.00068 0.00068 3.13736 D14 0.00880 0.00005 0.00000 0.00109 0.00109 0.00988 D15 3.11689 0.00020 0.00000 0.00052 0.00052 3.11740 D16 -3.12613 -0.00002 0.00000 0.00054 0.00054 -3.12559 D17 -0.01804 0.00013 0.00000 -0.00003 -0.00003 -0.01807 D18 -3.04540 -0.00005 0.00000 -0.00079 -0.00079 -3.04619 D19 -0.00286 -0.00021 0.00000 -0.00062 -0.00062 -0.00348 D20 0.12895 -0.00019 0.00000 -0.00022 -0.00022 0.12873 D21 -3.11170 -0.00035 0.00000 -0.00005 -0.00005 -3.11175 D22 -2.50561 -0.00026 0.00000 0.01322 0.01322 -2.49239 D23 1.10873 -0.00032 0.00000 0.01232 0.01232 1.12105 D24 -0.37552 -0.00005 0.00000 0.01320 0.01320 -0.36232 D25 0.73724 -0.00010 0.00000 0.01299 0.01299 0.75023 D26 -1.93161 -0.00016 0.00000 0.01209 0.01209 -1.91952 D27 2.86733 0.00010 0.00000 0.01297 0.01297 2.88030 D28 -0.00363 0.00024 0.00000 -0.00005 -0.00005 -0.00368 D29 -3.12878 0.00013 0.00000 -0.00075 -0.00075 -3.12953 D30 3.04183 0.00015 0.00000 0.00022 0.00022 3.04206 D31 -0.08331 0.00005 0.00000 -0.00048 -0.00048 -0.08379 D32 0.51695 -0.00034 0.00000 -0.00594 -0.00594 0.51101 D33 -2.71931 -0.00027 0.00000 -0.00157 -0.00157 -2.72089 D34 -3.10250 -0.00021 0.00000 -0.00537 -0.00537 -3.10787 D35 -0.05557 -0.00014 0.00000 -0.00100 -0.00100 -0.05658 D36 -1.53826 -0.00041 0.00000 -0.00690 -0.00690 -1.54517 D37 1.50866 -0.00034 0.00000 -0.00254 -0.00254 1.50612 D38 -2.96417 -0.00054 0.00000 0.04014 0.04014 -2.92402 D39 -0.64537 0.00106 0.00000 0.04045 0.04046 -0.60491 D40 -2.98719 -0.00022 0.00000 0.00310 0.00310 -2.98410 D41 0.20545 -0.00033 0.00000 0.00305 0.00305 0.20850 D42 0.24794 -0.00028 0.00000 -0.00120 -0.00120 0.24674 D43 -2.84260 -0.00039 0.00000 -0.00124 -0.00124 -2.84384 D44 -3.13314 -0.00007 0.00000 -0.00107 -0.00107 -3.13421 D45 0.01877 -0.00009 0.00000 -0.00046 -0.00046 0.01830 D46 -0.03856 0.00006 0.00000 -0.00104 -0.00104 -0.03960 D47 3.11335 0.00005 0.00000 -0.00044 -0.00044 3.11291 D48 3.11580 0.00009 0.00000 0.00174 0.00174 3.11754 D49 -0.00254 -0.00000 0.00000 0.00233 0.00233 -0.00021 D50 0.02412 -0.00001 0.00000 0.00170 0.00170 0.02582 D51 -3.09421 -0.00010 0.00000 0.00229 0.00229 -3.09193 D52 0.02288 -0.00008 0.00000 -0.00035 -0.00035 0.02253 D53 -3.12450 -0.00003 0.00000 0.00020 0.00020 -3.12430 D54 -3.12908 -0.00006 0.00000 -0.00095 -0.00095 -3.13003 D55 0.00673 -0.00002 0.00000 -0.00040 -0.00040 0.00632 D56 0.00848 0.00004 0.00000 0.00115 0.00115 0.00963 D57 3.13806 0.00004 0.00000 0.00099 0.00099 3.13905 D58 -3.12741 -0.00001 0.00000 0.00061 0.00061 -3.12680 D59 0.00217 -0.00000 0.00000 0.00045 0.00045 0.00262 D60 -0.02242 0.00002 0.00000 -0.00051 -0.00051 -0.02293 D61 3.11438 -0.00003 0.00000 -0.00137 -0.00137 3.11301 D62 3.13119 0.00002 0.00000 -0.00035 -0.00035 3.13084 D63 -0.01520 -0.00003 0.00000 -0.00121 -0.00121 -0.01641 D64 0.10589 -0.00061 0.00000 -0.00966 -0.00966 0.09623 D65 -3.03621 -0.00062 0.00000 -0.00968 -0.00968 -3.04589 D66 -3.04772 -0.00061 0.00000 -0.00981 -0.00981 -3.05753 D67 0.09337 -0.00062 0.00000 -0.00984 -0.00984 0.08353 D68 0.00534 -0.00003 0.00000 -0.00096 -0.00096 0.00438 D69 3.12380 0.00006 0.00000 -0.00155 -0.00155 3.12225 D70 -3.13140 0.00001 0.00000 -0.00008 -0.00008 -3.13148 D71 -0.01294 0.00011 0.00000 -0.00068 -0.00068 -0.01362 D72 1.78097 0.00000 0.00000 -0.03705 -0.03702 1.74395 D73 0.00415 -0.00010 0.00000 0.00025 0.00025 0.00440 D74 -3.13058 -0.00012 0.00000 -0.00023 -0.00023 -3.13081 D75 3.12936 0.00001 0.00000 0.00095 0.00095 3.13031 D76 -0.00537 -0.00001 0.00000 0.00047 0.00047 -0.00490 Item Value Threshold Converged? Maximum Force 0.002412 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.034600 0.001800 NO RMS Displacement 0.009168 0.001200 NO Predicted change in Energy=-1.524162D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.080271 0.205680 0.924778 2 8 0 -0.170981 -0.774788 1.424222 3 6 0 1.019491 -0.349023 1.941170 4 6 0 1.455187 0.976400 1.941330 5 6 0 2.690038 1.300299 2.500104 6 6 0 3.521883 0.327269 3.057037 7 6 0 4.787220 0.662587 3.763309 8 6 0 5.951692 -0.075828 3.705703 9 6 0 6.439461 -0.900253 2.645035 10 6 0 7.575771 -1.724691 2.879864 11 6 0 8.105603 -2.536099 1.906789 12 6 0 7.533466 -2.542882 0.625143 13 6 0 6.435155 -1.715663 0.342371 14 6 0 5.902546 -0.918945 1.327209 15 1 0 5.069041 -0.276140 1.084948 16 1 0 6.019695 -1.709555 -0.655265 17 7 0 8.076094 -3.376880 -0.390573 18 8 0 8.991417 -4.169668 -0.097482 19 8 0 7.623246 -3.295398 -1.548296 20 1 0 8.959445 -3.165388 2.113058 21 1 0 8.029000 -1.716091 3.864433 22 1 0 6.632975 0.037424 4.544152 23 1 0 4.648002 1.238901 4.667878 24 6 0 3.066394 -1.000883 3.038977 25 6 0 1.837967 -1.337482 2.494827 26 1 0 1.494248 -2.365008 2.496324 27 1 0 3.681057 -1.780048 3.472570 28 1 0 3.044022 2.321119 2.483887 29 1 0 0.850576 1.760931 1.507827 30 1 0 -1.974425 -0.339762 0.632375 31 1 0 -1.334753 0.936877 1.695955 32 1 0 -0.667343 0.720731 0.053695 33 8 0 5.160782 2.674833 2.929436 34 1 0 6.058621 2.672915 3.282633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427435 0.000000 3 C 2.397863 1.365919 0.000000 4 C 2.838299 2.445094 1.395198 0.000000 5 C 4.230257 3.694447 2.413172 1.393555 0.000000 6 C 5.073573 4.185434 2.822144 2.436679 1.396040 7 C 6.534024 5.667550 4.305731 3.810580 2.529927 8 C 7.567120 6.571212 5.245457 4.943557 3.739730 9 C 7.792865 6.723397 5.493210 5.372152 4.349897 10 C 9.081616 7.939356 6.764497 6.755611 5.758920 11 C 9.636493 8.475667 7.416028 7.521096 6.663206 12 C 9.046593 7.945010 6.998344 7.145850 6.460983 13 C 7.778971 6.759932 5.809758 5.882513 5.270459 14 C 7.084241 6.076012 4.954391 4.873241 4.076878 15 H 6.170239 5.274617 4.139721 3.919463 3.185511 16 H 7.521581 6.597160 5.796082 5.898423 5.486546 17 N 9.919875 8.836210 8.024998 8.259856 7.696857 18 O 11.028490 9.888899 9.072213 9.350590 8.739300 19 O 9.701797 8.714316 8.029140 8.274702 7.864255 20 H 10.657016 9.463304 8.426406 8.573084 7.706985 21 H 9.762868 8.606995 7.396015 7.359541 6.282079 22 H 8.521874 7.529107 6.199682 5.870761 4.617329 23 H 6.920366 6.148077 4.808590 4.206785 2.921752 24 C 4.808374 3.624796 2.412450 2.776772 2.393212 25 C 3.655478 2.344929 1.397673 2.409758 2.771992 26 H 3.963123 2.539919 2.144245 3.387411 3.855438 27 H 5.753660 4.477105 3.387765 3.859689 3.378808 28 H 4.890368 4.587350 3.394544 2.151054 1.080575 29 H 2.546944 2.735040 2.160608 1.081189 2.140191 30 H 1.087436 2.017097 3.267501 3.899729 5.285398 31 H 1.092760 2.087582 2.693721 2.800988 4.120397 32 H 1.092965 2.088372 2.748153 2.851959 4.194380 33 O 7.004722 6.526351 5.222133 4.194337 2.859764 34 H 7.912680 7.358551 6.026977 5.086143 3.720722 6 7 8 9 10 6 C 0.000000 7 C 1.487392 0.000000 8 C 2.547004 1.380062 0.000000 9 C 3.191993 2.534346 1.429200 0.000000 10 C 4.547080 3.775657 2.457314 1.423391 0.000000 11 C 5.525617 4.968896 3.732072 2.448883 1.373311 12 C 5.499516 5.259751 4.251848 2.824011 2.398956 13 C 4.475504 4.480467 3.772904 2.442780 2.782078 14 C 3.195765 3.111235 2.523985 1.423128 2.420670 15 H 2.578166 2.852060 2.772645 2.168281 3.406423 16 H 4.916188 5.164285 4.657439 3.423909 3.862478 17 N 6.807905 6.662486 5.673580 4.245841 3.698082 18 O 7.751725 7.478748 6.361107 4.972218 4.104456 19 O 7.152201 7.205680 6.384687 4.972131 4.698720 20 H 6.531219 5.897811 4.596572 3.429891 2.139662 21 H 5.014111 4.022123 2.651578 2.163136 1.083912 22 H 3.460406 2.099370 1.086263 2.126812 2.600724 23 H 2.166570 1.081557 2.086601 3.446332 4.533399 24 C 1.404203 2.500606 3.102450 3.397484 4.569868 25 C 2.433732 3.782514 4.469981 4.624660 5.763730 26 H 3.416733 4.649220 5.154780 5.159724 6.127155 27 H 2.153785 2.697144 2.848596 3.011253 3.939944 28 H 2.128918 2.725140 3.961406 4.683185 6.087867 29 H 3.404603 4.668053 5.850276 6.293710 7.698071 30 H 6.044280 7.518463 8.505195 8.669397 9.908354 31 H 5.080460 6.467436 7.626070 8.044514 9.374594 32 H 5.169574 6.596732 7.601533 7.736233 9.050759 33 O 2.865891 2.209984 2.965513 3.807512 5.019008 34 H 3.462367 2.426711 2.783165 3.649534 4.669357 11 12 13 14 15 11 C 0.000000 12 C 1.403568 0.000000 13 C 2.431238 1.403758 0.000000 14 C 2.793664 2.406235 1.374168 0.000000 15 H 3.873441 3.379782 2.118942 1.080102 0.000000 16 H 3.405629 2.150670 1.080704 2.137519 2.446786 17 N 2.446560 1.421857 2.447351 3.703583 4.564440 18 O 2.733188 2.300922 3.570726 4.705111 5.651791 19 O 3.570268 2.301777 2.735277 4.108146 4.751195 20 H 1.080553 2.152862 3.407208 3.874105 4.953786 21 H 2.123829 3.379665 3.865910 3.405107 4.308173 22 H 3.968292 4.777812 4.557127 3.434660 3.809239 23 H 5.816292 6.242715 5.534743 4.170163 3.912802 24 C 5.388169 5.306513 4.373916 3.313702 2.890342 25 C 6.408255 6.114525 5.090209 4.249625 3.681582 26 H 6.639792 6.324959 5.428970 4.784456 4.374300 27 H 4.753934 4.850856 4.169813 3.206101 3.144674 28 H 7.038837 6.875212 5.690474 4.472928 3.578196 29 H 8.441509 7.997685 6.680758 5.721605 4.703609 30 H 10.394951 9.759805 8.526327 7.928740 7.058278 31 H 10.061130 9.586483 8.321035 7.480544 6.546244 32 H 9.539680 8.844829 7.514309 6.890125 5.912981 33 O 6.072199 6.177697 5.252941 4.004072 3.481206 34 H 5.763411 6.036717 5.295898 4.092615 3.808675 16 17 18 19 20 16 H 0.000000 17 N 2.660604 0.000000 18 O 3.898001 1.245886 0.000000 19 O 2.425650 1.245806 2.177407 0.000000 20 H 4.292457 2.663307 2.428186 3.899722 0.000000 21 H 4.946212 4.567878 4.758472 5.653006 2.456319 22 H 5.519237 6.171837 6.693776 7.014717 4.645501 23 H 6.237851 7.658014 8.415851 8.249410 6.671837 24 C 4.782428 6.519529 7.415152 6.860959 6.345900 25 C 5.248654 7.169303 8.118694 7.324598 7.362230 26 H 5.553539 7.258013 8.135857 7.401972 7.517756 27 H 4.744809 6.065484 6.830482 6.560963 5.623950 28 H 5.912295 8.127205 9.174165 8.292952 8.076602 29 H 6.591133 9.066926 10.199134 8.987514 9.507296 30 H 8.212205 10.549097 11.638323 10.276498 11.389736 31 H 8.162091 10.560593 11.658602 10.425116 11.089321 32 H 7.150202 9.666203 10.827304 9.350376 10.583852 33 O 5.728060 7.492979 8.407330 7.858592 7.014591 34 H 5.891909 7.359528 8.176027 7.836241 6.623327 21 22 23 24 25 21 H 0.000000 22 H 2.342161 0.000000 23 H 4.561650 2.323569 0.000000 24 C 5.081374 4.008008 3.189269 0.000000 25 C 6.352012 5.392791 4.388189 1.385074 0.000000 26 H 6.707891 6.030903 5.258325 2.151035 1.083492 27 H 4.366034 3.628403 3.387890 1.083010 2.132798 28 H 6.561630 4.726578 2.917836 3.368134 3.852279 29 H 8.317034 6.754693 4.967784 3.857705 3.398423 30 H 10.602311 9.462114 7.914165 5.624826 4.358728 31 H 9.970978 8.509167 6.687069 4.992866 3.984602 32 H 9.802357 8.598008 7.057767 5.081009 4.058564 33 O 5.327392 3.424994 2.312364 4.231945 5.227683 34 H 4.846056 2.977772 2.442365 4.744426 5.875188 26 27 28 29 30 26 H 0.000000 27 H 2.465232 0.000000 28 H 4.935762 4.266483 0.000000 29 H 4.291249 4.940685 2.465301 0.000000 30 H 4.428050 6.490425 5.974378 3.627666 0.000000 31 H 4.421118 5.974645 4.659467 2.343100 1.780503 32 H 4.490067 6.070518 4.716069 2.345335 1.779882 33 O 6.247485 4.725521 2.191872 4.629694 8.079323 34 H 6.843423 5.051510 3.138401 5.577219 8.979416 31 32 33 34 31 H 0.000000 32 H 1.785825 0.000000 33 O 6.836223 6.786417 0.000000 34 H 7.758437 7.712046 0.964813 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.447518 -2.320716 0.396452 2 8 0 4.334345 -2.182650 -0.486359 3 6 0 3.543060 -1.076316 -0.361347 4 6 0 3.690783 -0.103434 0.627722 5 6 0 2.826658 0.989380 0.659958 6 6 0 1.796819 1.138839 -0.270644 7 6 0 0.938602 2.352253 -0.329161 8 6 0 -0.412241 2.359936 -0.611535 9 6 0 -1.387229 1.345999 -0.358664 10 6 0 -2.691209 1.490897 -0.910643 11 6 0 -3.681570 0.562327 -0.703460 12 6 0 -3.420923 -0.559087 0.099344 13 6 0 -2.159041 -0.719259 0.693092 14 6 0 -1.169876 0.207444 0.467015 15 1 0 -0.211497 0.075905 0.947460 16 1 0 -1.978249 -1.572866 1.330737 17 7 0 -4.440116 -1.524978 0.322903 18 8 0 -5.522543 -1.413810 -0.283914 19 8 0 -4.226335 -2.458941 1.119171 20 1 0 -4.659604 0.685788 -1.145955 21 1 0 -2.902317 2.360135 -1.522790 22 1 0 -0.812983 3.286964 -1.011524 23 1 0 1.471427 3.257227 -0.587783 24 6 0 1.662214 0.143783 -1.252240 25 6 0 2.518281 -0.943900 -1.302509 26 1 0 2.409387 -1.699500 -2.071381 27 1 0 0.881135 0.233449 -1.997080 28 1 0 2.920816 1.735197 1.436189 29 1 0 4.465072 -0.185630 1.377848 30 1 0 5.968959 -3.220569 0.078834 31 1 0 6.120295 -1.463001 0.320170 32 1 0 5.118773 -2.437365 1.432258 33 8 0 1.258837 3.137424 1.711669 34 1 0 0.524089 3.754055 1.607862 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5269241 0.1607780 0.1352757 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1423.6346586432 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.33D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.41D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000573 -0.000010 -0.000100 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 20608923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1734. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1766 26. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1734. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2314 282. Error on total polarization charges = 0.02535 SCF Done: E(RB3LYP) = -935.941273236 A.U. after 12 cycles NFock= 12 Conv=0.74D-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 0.000147608 -0.000024386 -0.000328852 2 8 -0.000292512 0.000057350 0.000657882 3 6 0.000202636 -0.000038397 -0.000487372 4 6 -0.000051865 -0.000026292 0.000014579 5 6 -0.000118072 -0.000336759 -0.000007715 6 6 -0.000310230 0.001856382 -0.000536169 7 6 0.000026567 -0.000960898 -0.000348450 8 6 -0.000038976 -0.000047792 -0.000141481 9 6 0.000700769 0.000183013 0.000283189 10 6 -0.000017743 -0.000014298 0.000002375 11 6 -0.000213783 -0.000263722 0.000097552 12 6 -0.000017572 -0.000076138 0.000006391 13 6 0.000175774 0.000234110 -0.000076967 14 6 0.000153716 -0.000285081 -0.000110986 15 1 -0.000016672 -0.000242881 0.000011940 16 1 0.000064487 0.000075758 -0.000022675 17 7 -0.000004673 0.000056176 0.000048161 18 8 0.000392904 0.000359620 -0.000128948 19 8 -0.000361724 -0.000374083 0.000084922 20 1 0.000004390 0.000015447 -0.000005022 21 1 -0.000018564 -0.000022945 0.000008479 22 1 0.000007106 0.000084476 -0.000032855 23 1 0.000024156 -0.000226312 0.000169512 24 6 -0.000120122 0.000055269 0.000343523 25 6 0.000044752 -0.000041846 -0.000103986 26 1 0.000020684 -0.000009803 -0.000055152 27 1 -0.000054508 0.000000985 0.000095187 28 1 -0.000280319 -0.000003886 0.000397499 29 1 -0.000030500 0.000016815 0.000064449 30 1 0.000040105 -0.000009304 -0.000108271 31 1 -0.000085487 -0.000062374 0.000022554 32 1 0.000048821 0.000078061 0.000059383 33 8 -0.000138605 -0.000008891 0.000405231 34 1 0.000117454 0.000002626 -0.000277908 ------------------------------------------------------------------- Cartesian Forces: Max 0.001856382 RMS 0.000286466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002528696 RMS 0.000371119 Search for a saddle point. Step number 44 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 24 25 27 28 30 32 33 34 35 36 37 38 39 40 41 42 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 --- -0.01387 0.00038 0.00229 0.00449 0.00924 Eigenvalues --- 0.01249 0.01276 0.01446 0.01542 0.01718 Eigenvalues --- 0.01743 0.01778 0.01806 0.01853 0.01998 Eigenvalues --- 0.02093 0.02261 0.02320 0.02334 0.02459 Eigenvalues --- 0.02541 0.02611 0.02734 0.02824 0.02966 Eigenvalues --- 0.03082 0.03316 0.03996 0.06255 0.06918 Eigenvalues --- 0.08520 0.08557 0.09709 0.10868 0.10913 Eigenvalues --- 0.11039 0.11251 0.11343 0.11573 0.11782 Eigenvalues --- 0.12017 0.12435 0.12565 0.12758 0.14686 Eigenvalues --- 0.17289 0.17603 0.17685 0.18272 0.18522 Eigenvalues --- 0.18855 0.19134 0.19708 0.19986 0.21879 Eigenvalues --- 0.21978 0.23307 0.24818 0.25730 0.27095 Eigenvalues --- 0.27940 0.31582 0.32095 0.32311 0.32882 Eigenvalues --- 0.33055 0.33837 0.34169 0.34760 0.35196 Eigenvalues --- 0.35325 0.35468 0.35522 0.35591 0.35865 Eigenvalues --- 0.36152 0.36516 0.36657 0.37168 0.38590 Eigenvalues --- 0.39275 0.40303 0.40750 0.42781 0.43694 Eigenvalues --- 0.44130 0.44774 0.46093 0.46374 0.48496 Eigenvalues --- 0.48581 0.51855 0.51883 0.52131 0.64429 Eigenvalues --- 2.40853 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D26 D36 1 0.80120 0.26938 -0.19896 -0.17134 -0.15512 D32 D41 D35 D40 D37 1 -0.15248 0.14633 0.12989 0.11672 -0.11622 RFO step: Lambda0=2.428152167D-09 Lambda=-8.38848773D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02807101 RMS(Int)= 0.00353449 Iteration 2 RMS(Cart)= 0.00378263 RMS(Int)= 0.00009558 Iteration 3 RMS(Cart)= 0.00004759 RMS(Int)= 0.00008297 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69746 0.00000 0.00000 0.00017 0.00017 2.69763 R2 2.05496 0.00000 0.00000 0.00006 0.00006 2.05502 R3 2.06502 -0.00000 0.00000 -0.00004 -0.00004 2.06497 R4 2.06541 -0.00000 0.00000 -0.00002 -0.00002 2.06539 R5 2.58121 -0.00001 0.00000 0.00015 0.00015 2.58136 R6 2.63654 -0.00006 0.00000 0.00012 0.00012 2.63666 R7 2.64122 -0.00006 0.00000 -0.00007 -0.00007 2.64115 R8 2.63344 0.00006 0.00000 0.00001 0.00001 2.63345 R9 2.04315 0.00000 0.00000 0.00005 0.00005 2.04320 R10 2.63813 -0.00006 0.00000 -0.00026 -0.00026 2.63788 R11 2.04199 -0.00010 0.00000 -0.00025 -0.00025 2.04174 R12 2.81076 0.00032 0.00000 -0.00082 -0.00082 2.80994 R13 2.65356 0.00006 0.00000 -0.00018 -0.00018 2.65338 R14 2.60794 0.00086 0.00000 0.00012 0.00012 2.60805 R15 2.04385 -0.00004 0.00000 -0.00017 -0.00017 2.04368 R16 4.17626 -0.00020 0.00000 -0.00464 -0.00463 4.17163 R17 2.70080 0.00037 0.00000 0.00079 0.00079 2.70159 R18 2.05274 -0.00001 0.00000 -0.00005 -0.00005 2.05269 R19 2.68982 0.00007 0.00000 0.00027 0.00027 2.69008 R20 2.68932 0.00012 0.00000 0.00115 0.00115 2.69047 R21 2.59518 -0.00001 0.00000 -0.00012 -0.00012 2.59506 R22 2.04830 -0.00000 0.00000 -0.00001 -0.00001 2.04828 R23 2.65236 -0.00009 0.00000 -0.00012 -0.00012 2.65224 R24 2.04195 -0.00001 0.00000 -0.00006 -0.00006 2.04189 R25 2.65272 -0.00004 0.00000 0.00006 0.00006 2.65278 R26 2.68692 -0.00001 0.00000 -0.00017 -0.00017 2.68675 R27 2.59680 0.00002 0.00000 0.00003 0.00003 2.59684 R28 2.04224 -0.00000 0.00000 -0.00004 -0.00004 2.04219 R29 2.04110 -0.00013 0.00000 0.00021 0.00021 2.04131 R30 2.35438 0.00003 0.00000 0.00004 0.00004 2.35443 R31 2.35423 0.00003 0.00000 0.00006 0.00006 2.35429 R32 4.36973 0.00018 0.00000 -0.00705 -0.00705 4.36268 R33 2.61741 -0.00000 0.00000 0.00018 0.00018 2.61759 R34 2.04659 0.00001 0.00000 0.00009 0.00009 2.04668 R35 2.04750 -0.00000 0.00000 -0.00002 -0.00002 2.04749 R36 1.82323 0.00001 0.00000 -0.00038 -0.00038 1.82286 A1 1.84766 0.00000 0.00000 0.00014 0.00014 1.84781 A2 1.94017 0.00000 0.00000 -0.00017 -0.00017 1.94000 A3 1.94108 -0.00000 0.00000 0.00011 0.00011 1.94118 A4 1.91123 -0.00000 0.00000 0.00006 0.00006 1.91129 A5 1.90998 0.00000 0.00000 -0.00016 -0.00016 1.90982 A6 1.91252 0.00000 0.00000 0.00003 0.00003 1.91254 A7 2.06406 0.00001 0.00000 0.00008 0.00008 2.06414 A8 2.17527 0.00004 0.00000 -0.00049 -0.00049 2.17478 A9 2.02623 0.00002 0.00000 0.00024 0.00023 2.02647 A10 2.08166 -0.00006 0.00000 0.00025 0.00025 2.08191 A11 2.09159 0.00003 0.00000 0.00029 0.00029 2.09187 A12 2.11140 -0.00001 0.00000 -0.00031 -0.00031 2.11109 A13 2.08018 -0.00002 0.00000 0.00001 0.00001 2.08019 A14 2.12464 0.00010 0.00000 -0.00093 -0.00093 2.12372 A15 2.09883 -0.00011 0.00000 0.00019 0.00018 2.09902 A16 2.05923 0.00001 0.00000 0.00057 0.00056 2.05979 A17 2.14029 0.00078 0.00000 -0.00103 -0.00103 2.13926 A18 2.04973 -0.00020 0.00000 0.00109 0.00109 2.05082 A19 2.08896 -0.00059 0.00000 -0.00023 -0.00023 2.08873 A20 2.18630 0.00181 0.00000 -0.00314 -0.00313 2.18317 A21 1.99080 -0.00063 0.00000 0.00304 0.00298 1.99377 A22 1.74153 -0.00083 0.00000 0.00642 0.00642 1.74794 A23 2.01377 -0.00103 0.00000 0.00089 0.00095 2.01472 A24 1.90584 -0.00013 0.00000 -0.00570 -0.00571 1.90013 A25 2.24926 0.00253 0.00000 0.00160 0.00160 2.25085 A26 2.02773 -0.00132 0.00000 -0.00047 -0.00048 2.02726 A27 2.00306 -0.00120 0.00000 -0.00077 -0.00077 2.00228 A28 2.07616 -0.00066 0.00000 -0.00170 -0.00170 2.07447 A29 2.17250 0.00092 0.00000 0.00276 0.00276 2.17526 A30 2.03348 -0.00026 0.00000 -0.00107 -0.00107 2.03240 A31 2.13331 0.00017 0.00000 0.00090 0.00090 2.13421 A32 2.07039 -0.00008 0.00000 -0.00040 -0.00040 2.06999 A33 2.07943 -0.00008 0.00000 -0.00050 -0.00050 2.07893 A34 2.08587 0.00001 0.00000 0.00004 0.00004 2.08591 A35 2.11028 -0.00001 0.00000 -0.00017 -0.00017 2.11011 A36 2.08702 -0.00001 0.00000 0.00013 0.00013 2.08715 A37 2.09443 -0.00006 0.00000 -0.00048 -0.00048 2.09394 A38 2.09390 0.00003 0.00000 0.00016 0.00016 2.09406 A39 2.09479 0.00003 0.00000 0.00031 0.00031 2.09511 A40 2.09502 0.00004 0.00000 0.00059 0.00059 2.09561 A41 2.08297 -0.00002 0.00000 -0.00029 -0.00029 2.08268 A42 2.10518 -0.00002 0.00000 -0.00030 -0.00030 2.10488 A43 2.12356 0.00010 0.00000 0.00004 0.00004 2.12359 A44 2.08406 0.00003 0.00000 0.00169 0.00169 2.08575 A45 2.07533 -0.00013 0.00000 -0.00175 -0.00175 2.07358 A46 2.07781 0.00002 0.00000 0.00001 0.00001 2.07781 A47 2.07918 0.00000 0.00000 0.00029 0.00029 2.07947 A48 2.12620 -0.00002 0.00000 -0.00030 -0.00030 2.12590 A49 2.12069 0.00014 0.00000 -0.00044 -0.00044 2.12026 A50 2.08430 -0.00006 0.00000 -0.00025 -0.00025 2.08404 A51 2.07809 -0.00008 0.00000 0.00069 0.00069 2.07878 A52 2.09801 -0.00001 0.00000 -0.00025 -0.00025 2.09776 A53 2.07769 0.00000 0.00000 0.00005 0.00005 2.07774 A54 2.10747 0.00000 0.00000 0.00020 0.00020 2.10767 A55 1.58816 0.00012 0.00000 -0.00759 -0.00834 1.57982 A56 1.50065 0.00012 0.00000 0.09213 0.09274 1.59339 D1 -3.07423 -0.00021 0.00000 0.00870 0.00870 -3.06552 D2 -1.00022 -0.00021 0.00000 0.00876 0.00876 -0.99146 D3 1.13597 -0.00021 0.00000 0.00875 0.00875 1.14472 D4 -0.07524 0.00031 0.00000 -0.01154 -0.01154 -0.08678 D5 3.07260 0.00023 0.00000 -0.01003 -0.01003 3.06256 D6 3.13900 0.00003 0.00000 0.00174 0.00174 3.14074 D7 -0.00882 0.00008 0.00000 -0.00097 -0.00097 -0.00979 D8 -0.00902 0.00011 0.00000 0.00019 0.00020 -0.00882 D9 3.12634 0.00016 0.00000 -0.00252 -0.00252 3.12382 D10 3.13774 -0.00000 0.00000 -0.00056 -0.00056 3.13719 D11 -0.01012 0.00002 0.00000 -0.00120 -0.00120 -0.01133 D12 0.00204 -0.00008 0.00000 0.00086 0.00086 0.00290 D13 3.13736 -0.00006 0.00000 0.00022 0.00021 3.13757 D14 0.00988 0.00004 0.00000 -0.00149 -0.00149 0.00839 D15 3.11740 0.00018 0.00000 -0.00746 -0.00746 3.10994 D16 -3.12559 -0.00001 0.00000 0.00117 0.00117 -3.12442 D17 -0.01807 0.00013 0.00000 -0.00480 -0.00480 -0.02287 D18 -3.04619 -0.00005 0.00000 0.00359 0.00359 -3.04260 D19 -0.00348 -0.00020 0.00000 0.00166 0.00166 -0.00183 D20 0.12873 -0.00019 0.00000 0.00944 0.00944 0.13817 D21 -3.11175 -0.00034 0.00000 0.00750 0.00750 -3.10424 D22 -2.49239 -0.00029 0.00000 0.00161 0.00161 -2.49078 D23 1.12105 -0.00031 0.00000 -0.00073 -0.00073 1.12032 D24 -0.36232 -0.00008 0.00000 -0.00227 -0.00228 -0.36460 D25 0.75023 -0.00015 0.00000 0.00351 0.00352 0.75375 D26 -1.91952 -0.00018 0.00000 0.00118 0.00118 -1.91834 D27 2.88030 0.00005 0.00000 -0.00036 -0.00037 2.87993 D28 -0.00368 0.00024 0.00000 -0.00057 -0.00057 -0.00425 D29 -3.12953 0.00013 0.00000 -0.00023 -0.00023 -3.12976 D30 3.04206 0.00017 0.00000 -0.00250 -0.00250 3.03956 D31 -0.08379 0.00006 0.00000 -0.00216 -0.00216 -0.08595 D32 0.51101 -0.00029 0.00000 -0.00455 -0.00454 0.50647 D33 -2.72089 -0.00026 0.00000 0.00051 0.00052 -2.72037 D34 -3.10787 -0.00017 0.00000 -0.00170 -0.00171 -3.10958 D35 -0.05658 -0.00014 0.00000 0.00336 0.00335 -0.05323 D36 -1.54517 -0.00036 0.00000 -0.00581 -0.00581 -1.55098 D37 1.50612 -0.00033 0.00000 -0.00075 -0.00075 1.50537 D38 -2.92402 -0.00053 0.00000 0.21962 0.21968 -2.70434 D39 -0.60491 0.00104 0.00000 0.21675 0.21681 -0.38810 D40 -2.98410 -0.00024 0.00000 0.00577 0.00577 -2.97833 D41 0.20850 -0.00036 0.00000 0.00597 0.00597 0.21448 D42 0.24674 -0.00026 0.00000 0.00076 0.00076 0.24750 D43 -2.84384 -0.00038 0.00000 0.00096 0.00096 -2.84288 D44 -3.13421 -0.00005 0.00000 0.00026 0.00026 -3.13395 D45 0.01830 -0.00008 0.00000 0.00048 0.00048 0.01878 D46 -0.03960 0.00009 0.00000 0.00019 0.00019 -0.03942 D47 3.11291 0.00006 0.00000 0.00041 0.00041 3.11332 D48 3.11754 0.00007 0.00000 -0.00074 -0.00074 3.11680 D49 -0.00021 -0.00003 0.00000 0.00041 0.00041 0.00021 D50 0.02582 -0.00003 0.00000 -0.00052 -0.00052 0.02530 D51 -3.09193 -0.00013 0.00000 0.00063 0.00063 -3.09130 D52 0.02253 -0.00008 0.00000 0.00028 0.00028 0.02281 D53 -3.12430 -0.00004 0.00000 0.00029 0.00029 -3.12400 D54 -3.13003 -0.00005 0.00000 0.00006 0.00006 -3.12997 D55 0.00632 -0.00001 0.00000 0.00007 0.00007 0.00639 D56 0.00963 0.00003 0.00000 -0.00042 -0.00042 0.00921 D57 3.13905 0.00003 0.00000 -0.00134 -0.00134 3.13771 D58 -3.12680 -0.00001 0.00000 -0.00043 -0.00043 -3.12723 D59 0.00262 -0.00001 0.00000 -0.00135 -0.00135 0.00127 D60 -0.02293 0.00003 0.00000 0.00010 0.00010 -0.02283 D61 3.11301 -0.00001 0.00000 -0.00002 -0.00002 3.11299 D62 3.13084 0.00003 0.00000 0.00102 0.00102 3.13186 D63 -0.01641 -0.00001 0.00000 0.00090 0.00090 -0.01550 D64 0.09623 -0.00055 0.00000 0.00092 0.00092 0.09715 D65 -3.04589 -0.00056 0.00000 0.00101 0.00101 -3.04488 D66 -3.05753 -0.00055 0.00000 -0.00001 -0.00001 -3.05754 D67 0.08353 -0.00056 0.00000 0.00008 0.00008 0.08361 D68 0.00438 -0.00003 0.00000 0.00037 0.00037 0.00475 D69 3.12225 0.00007 0.00000 -0.00073 -0.00073 3.12152 D70 -3.13148 0.00002 0.00000 0.00049 0.00049 -3.13099 D71 -0.01362 0.00012 0.00000 -0.00061 -0.00060 -0.01422 D72 1.74395 0.00004 0.00000 -0.19736 -0.19691 1.54704 D73 0.00440 -0.00010 0.00000 -0.00068 -0.00068 0.00372 D74 -3.13081 -0.00012 0.00000 -0.00002 -0.00002 -3.13083 D75 3.13031 0.00001 0.00000 -0.00102 -0.00102 3.12929 D76 -0.00490 -0.00001 0.00000 -0.00036 -0.00036 -0.00526 Item Value Threshold Converged? Maximum Force 0.002529 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.287733 0.001800 NO RMS Displacement 0.029248 0.001200 NO Predicted change in Energy=-4.797992D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.085562 0.208393 0.932435 2 8 0 -0.170275 -0.773921 1.417348 3 6 0 1.018508 -0.348865 1.938956 4 6 0 1.452241 0.977256 1.944968 5 6 0 2.686108 1.301060 2.505984 6 6 0 3.517502 0.326664 3.060857 7 6 0 4.778983 0.661861 3.773145 8 6 0 5.944296 -0.075073 3.712229 9 6 0 6.434134 -0.896277 2.649452 10 6 0 7.567693 -1.723900 2.887205 11 6 0 8.101798 -2.533204 1.914801 12 6 0 7.537437 -2.534850 0.629765 13 6 0 6.442101 -1.704756 0.343748 14 6 0 5.904730 -0.910334 1.327879 15 1 0 5.074088 -0.265534 1.080637 16 1 0 6.032573 -1.694537 -0.656281 17 7 0 8.085438 -3.365341 -0.385814 18 8 0 8.997772 -4.160639 -0.090114 19 8 0 7.640481 -3.278612 -1.546247 20 1 0 8.953149 -3.164719 2.124363 21 1 0 8.015400 -1.719623 3.874316 22 1 0 6.623538 0.032848 4.552999 23 1 0 4.638173 1.234107 4.679941 24 6 0 3.064682 -1.002207 3.036970 25 6 0 1.837658 -1.338575 2.489280 26 1 0 1.495382 -2.366568 2.485954 27 1 0 3.680211 -1.781618 3.469010 28 1 0 3.041531 2.321211 2.488111 29 1 0 0.847677 1.762114 1.511926 30 1 0 -1.980498 -0.336764 0.641780 31 1 0 -1.336233 0.932470 1.711504 32 1 0 -0.680201 0.731703 0.062730 33 8 0 5.164248 2.675753 2.955214 34 1 0 6.107563 2.575969 3.130371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427526 0.000000 3 C 2.398068 1.365998 0.000000 4 C 2.838453 2.444905 1.395262 0.000000 5 C 4.230303 3.694535 2.413433 1.393562 0.000000 6 C 5.072708 4.184747 2.821342 2.435935 1.395904 7 C 6.532086 5.666251 4.304299 3.809057 2.528715 8 C 7.564821 6.568321 5.242408 4.940563 3.736919 9 C 7.791936 6.719469 5.489396 5.368955 4.347019 10 C 9.079300 7.933415 6.758825 6.751503 5.755483 11 C 9.637893 8.471702 7.412484 7.519365 6.661890 12 C 9.053899 7.945438 6.999210 7.148024 6.462956 13 C 7.789248 6.763326 5.813647 5.886917 5.274247 14 C 7.090282 6.077195 4.956191 4.875290 4.078937 15 H 6.179632 5.279694 4.146249 3.925476 3.191908 16 H 7.537440 6.604755 5.804045 5.906303 5.492937 17 N 9.930588 8.838758 8.027776 8.263776 7.700037 18 O 11.036650 9.889155 9.072783 9.352783 8.741109 19 O 9.718379 8.721484 8.036205 8.282228 7.870184 20 H 10.657124 9.457941 8.421517 8.570400 7.704844 21 H 9.757019 8.598623 7.387902 7.353271 6.276800 22 H 8.518774 7.525893 6.196393 5.868223 4.615408 23 H 6.917878 6.147996 4.808407 4.206687 2.922521 24 C 4.808237 3.624946 2.412326 2.776816 2.393805 25 C 3.655419 2.345136 1.397636 2.409957 2.772691 26 H 3.962968 2.540247 2.144235 3.387578 3.856128 27 H 5.753863 4.477835 3.387994 3.859784 3.379136 28 H 4.890504 4.587163 3.394628 2.151061 1.080442 29 H 2.547012 2.734345 2.160502 1.081216 2.140222 30 H 1.087468 2.017306 3.267545 3.899827 5.285351 31 H 1.092736 2.087523 2.690420 2.798589 4.116586 32 H 1.092957 2.088520 2.751992 2.854895 4.198296 33 O 7.017095 6.536238 5.231467 4.205292 2.869280 34 H 7.885264 7.318979 5.989374 5.062913 3.704269 6 7 8 9 10 6 C 0.000000 7 C 1.486958 0.000000 8 C 2.544604 1.380123 0.000000 9 C 3.189291 2.535745 1.429619 0.000000 10 C 4.543018 3.775401 2.456564 1.423531 0.000000 11 C 5.523411 4.970210 3.732019 2.449561 1.373249 12 C 5.500759 5.263922 4.253255 2.825126 2.398873 13 C 4.479133 4.486380 3.774962 2.443354 2.781456 14 C 3.198787 3.117441 2.526727 1.423736 2.420502 15 H 2.587456 2.862997 2.778275 2.169964 3.407137 16 H 4.922190 5.171453 4.659864 3.424375 3.861832 17 N 6.810028 6.666930 5.674884 4.246873 3.697978 18 O 7.752281 7.481942 6.361868 4.973281 4.104540 19 O 7.156981 7.211896 6.386804 4.973398 4.698715 20 H 6.527866 5.897870 4.595696 3.430304 2.139481 21 H 5.008003 4.019465 2.649583 2.163006 1.083905 22 H 3.458363 2.099098 1.086237 2.126649 2.598550 23 H 2.168130 1.081467 2.087194 3.447737 4.532747 24 C 1.404107 2.499981 3.099634 3.393317 4.562935 25 C 2.433433 3.781726 4.467272 4.620484 5.756745 26 H 3.416575 4.648686 5.152430 5.155556 6.119394 27 H 2.153582 2.696366 2.845616 3.006591 3.931201 28 H 2.129038 2.724609 3.958117 4.678463 6.083448 29 H 3.404067 4.666780 5.847403 6.290430 7.694303 30 H 6.043185 7.516202 8.502853 8.668901 9.906262 31 H 5.074101 6.459060 7.617359 8.037578 9.365814 32 H 5.174315 6.601117 7.606161 7.743075 9.057339 33 O 2.870741 2.207533 2.957802 3.803354 5.013792 34 H 3.431125 2.417042 2.719051 3.520571 4.547524 11 12 13 14 15 11 C 0.000000 12 C 1.403504 0.000000 13 C 2.430870 1.403789 0.000000 14 C 2.793795 2.406688 1.374186 0.000000 15 H 3.873653 3.379523 2.117977 1.080214 0.000000 16 H 3.405219 2.150501 1.080683 2.137337 2.444919 17 N 2.446538 1.421767 2.447521 3.703956 4.563717 18 O 2.733312 2.300868 3.570861 4.705538 5.651354 19 O 3.570335 2.301918 2.735912 4.108792 4.750320 20 H 1.080521 2.152858 3.406970 3.874209 4.953964 21 H 2.123459 3.379372 3.865282 3.405029 4.309332 22 H 3.966102 4.777034 4.557410 3.436231 3.814069 23 H 5.816815 6.246174 5.540185 4.176017 3.923510 24 C 5.382914 5.305579 4.376527 3.315918 2.899593 25 C 6.402860 6.113620 5.092965 4.251273 3.689196 26 H 6.633153 6.322988 5.431120 4.785823 4.381369 27 H 4.746671 4.848388 4.171475 3.208125 3.153685 28 H 7.035647 6.873714 5.689515 4.470675 3.578200 29 H 8.440044 7.999688 6.684416 5.722730 4.707432 30 H 10.397001 9.768461 8.538173 7.935776 7.068582 31 H 10.056275 9.588247 8.326356 7.481620 6.551749 32 H 9.550565 8.861234 7.532761 6.903492 5.928107 33 O 6.069999 6.179816 5.257521 4.007063 3.489031 34 H 5.617671 5.866689 5.118769 3.929940 3.652892 16 17 18 19 20 16 H 0.000000 17 N 2.660638 0.000000 18 O 3.898026 1.245909 0.000000 19 O 2.426252 1.245838 2.177276 0.000000 20 H 4.292223 2.663487 2.428530 3.899929 0.000000 21 H 4.945558 4.567494 4.758185 5.652744 2.455608 22 H 5.519937 6.170634 6.691847 7.014324 4.642176 23 H 6.244724 7.661621 8.418005 8.254932 6.670807 24 C 4.788299 6.519805 7.413225 6.864827 6.339035 25 C 5.255338 7.169986 8.116930 7.329528 7.355147 26 H 5.559799 7.257646 8.132691 7.406261 7.509067 27 H 4.749654 6.064147 6.826680 6.563348 5.614706 28 H 5.912679 8.126335 9.172700 8.293636 8.073102 29 H 6.597932 9.070689 10.201450 8.994639 9.505128 30 H 8.230299 10.561785 11.648180 10.295882 11.390348 31 H 8.173547 10.565879 11.660928 10.436836 11.082816 32 H 7.173908 9.686247 10.845346 9.375777 10.594049 33 O 5.735531 7.496041 8.408697 7.864435 7.011219 34 H 5.708028 7.181553 8.006667 7.648314 6.485746 21 22 23 24 25 21 H 0.000000 22 H 2.338599 0.000000 23 H 4.558422 2.323964 0.000000 24 C 5.072026 4.004390 3.190036 0.000000 25 C 6.342557 5.389284 4.388687 1.385170 0.000000 26 H 6.697516 6.027259 5.258857 2.151233 1.083483 27 H 4.354536 3.623602 3.388014 1.083058 2.133345 28 H 6.556621 4.725584 2.921503 3.368515 3.852706 29 H 8.311417 6.752707 4.968197 3.857764 3.398464 30 H 10.596206 9.458524 7.910828 5.624375 4.358348 31 H 9.958132 8.499492 6.678034 4.986771 3.979467 32 H 9.805645 8.602064 7.060889 5.086914 4.063718 33 O 5.319131 3.415756 2.308632 4.235830 5.234322 34 H 4.758719 2.959318 2.522076 4.697999 5.828099 26 27 28 29 30 26 H 0.000000 27 H 2.466180 0.000000 28 H 4.936179 4.266530 0.000000 29 H 4.291186 4.940796 2.465466 0.000000 30 H 4.427508 6.490336 5.974492 3.627812 0.000000 31 H 4.416047 5.968233 4.657955 2.344697 1.780545 32 H 4.494937 6.077229 4.718082 2.344424 1.779801 33 O 6.253462 4.725940 2.202229 4.642263 8.091640 34 H 6.790888 4.999527 3.142921 5.563104 8.949516 31 32 33 34 31 H 0.000000 32 H 1.785816 0.000000 33 O 6.844130 6.804659 0.000000 34 H 7.753991 7.673687 0.964614 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.456407 -2.313031 0.391997 2 8 0 4.334937 -2.183180 -0.481660 3 6 0 3.543964 -1.076281 -0.358833 4 6 0 3.692439 -0.101877 0.628713 5 6 0 2.827886 0.990609 0.660900 6 6 0 1.798142 1.138255 -0.269894 7 6 0 0.942683 2.352942 -0.331300 8 6 0 -0.408699 2.358175 -0.611438 9 6 0 -1.383324 1.343490 -0.357804 10 6 0 -2.685270 1.486650 -0.915373 11 6 0 -3.677243 0.559578 -0.709607 12 6 0 -3.421163 -0.559343 0.098020 13 6 0 -2.161719 -0.718250 0.697329 14 6 0 -1.170569 0.206656 0.472477 15 1 0 -0.215155 0.074418 0.958851 16 1 0 -1.984324 -1.569794 1.338639 17 7 0 -4.442447 -1.522891 0.321574 18 8 0 -5.522311 -1.412907 -0.290053 19 8 0 -4.233442 -2.453836 1.122680 20 1 0 -4.653088 0.682476 -1.156988 21 1 0 -2.893454 2.353867 -1.531363 22 1 0 -0.810366 3.283094 -1.015294 23 1 0 1.474573 3.257776 -0.591949 24 6 0 1.662178 0.141978 -1.249926 25 6 0 2.518113 -0.945982 -1.299067 26 1 0 2.408686 -1.702935 -2.066519 27 1 0 0.880485 0.231340 -1.994227 28 1 0 2.918298 1.733813 1.439892 29 1 0 4.466331 -0.184114 1.379283 30 1 0 5.980676 -3.210293 0.071608 31 1 0 6.123182 -1.451340 0.308495 32 1 0 5.137241 -2.429900 1.430761 33 8 0 1.253082 3.150627 1.703534 34 1 0 0.402957 3.604779 1.664618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5275596 0.1606679 0.1352432 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1423.7397624614 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.35D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.46D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000266 0.000252 -0.000186 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= 20782272. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1256. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1553 1024. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1228. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2502 2284. Error on total polarization charges = 0.02541 SCF Done: E(RB3LYP) = -935.941262250 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 0.000179513 -0.000033730 -0.000360735 2 8 -0.000331494 0.000044304 0.000785372 3 6 0.000195325 -0.000002818 -0.000563154 4 6 0.000001446 0.000102056 -0.000146627 5 6 -0.000366439 -0.000637693 -0.000088284 6 6 -0.000454875 0.002077337 -0.000255527 7 6 0.000383595 -0.000949161 -0.000985113 8 6 0.000282923 -0.000347535 -0.000084439 9 6 0.000687521 0.000215472 0.000152267 10 6 0.000029263 -0.000008005 0.000063741 11 6 -0.000225728 -0.000266226 0.000112502 12 6 -0.000037262 -0.000014655 -0.000020970 13 6 0.000207669 0.000183517 -0.000085353 14 6 0.000138646 -0.000159576 0.000146646 15 1 -0.000061435 -0.000203908 0.000244060 16 1 0.000047295 0.000090353 -0.000040847 17 7 -0.000012529 0.000020239 0.000043051 18 8 0.000432713 0.000346145 -0.000068413 19 8 -0.000436093 -0.000319106 0.000080094 20 1 0.000030267 0.000010834 -0.000004938 21 1 -0.000019410 -0.000016728 0.000019117 22 1 0.000060730 0.000085390 -0.000029037 23 1 -0.000044430 -0.000350956 0.000062441 24 6 -0.000241667 0.000130783 0.000351708 25 6 0.000052662 -0.000034214 -0.000087642 26 1 0.000031985 -0.000017109 -0.000071256 27 1 -0.000124812 0.000012862 0.000075971 28 1 -0.000339076 0.000101547 0.000546596 29 1 -0.000042267 0.000010638 0.000094710 30 1 0.000066950 -0.000016585 -0.000109603 31 1 -0.000094588 -0.000065072 0.000024473 32 1 0.000059512 0.000086572 0.000060494 33 8 -0.000056312 -0.000244768 0.000004546 34 1 0.000000402 0.000169795 0.000134147 ------------------------------------------------------------------- Cartesian Forces: Max 0.002077337 RMS 0.000331034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002317014 RMS 0.000380771 Search for a saddle point. Step number 45 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 25 28 36 39 40 41 42 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 --- -0.01383 0.00123 0.00224 0.00421 0.00821 Eigenvalues --- 0.01268 0.01286 0.01414 0.01523 0.01709 Eigenvalues --- 0.01743 0.01768 0.01804 0.01845 0.01994 Eigenvalues --- 0.02093 0.02243 0.02316 0.02334 0.02456 Eigenvalues --- 0.02541 0.02609 0.02734 0.02823 0.02944 Eigenvalues --- 0.03073 0.03316 0.03926 0.06252 0.07037 Eigenvalues --- 0.08520 0.08557 0.09709 0.10867 0.10913 Eigenvalues --- 0.11041 0.11251 0.11349 0.11569 0.11779 Eigenvalues --- 0.12041 0.12435 0.12564 0.12758 0.14695 Eigenvalues --- 0.17293 0.17602 0.17688 0.18272 0.18535 Eigenvalues --- 0.18880 0.19138 0.19709 0.19986 0.21879 Eigenvalues --- 0.21978 0.23307 0.24821 0.25724 0.27110 Eigenvalues --- 0.27954 0.31587 0.32096 0.32317 0.32882 Eigenvalues --- 0.33056 0.33836 0.34170 0.34760 0.35196 Eigenvalues --- 0.35327 0.35468 0.35523 0.35591 0.35866 Eigenvalues --- 0.36152 0.36516 0.36655 0.37168 0.38592 Eigenvalues --- 0.39286 0.40306 0.40749 0.42784 0.43694 Eigenvalues --- 0.44130 0.44771 0.46093 0.46385 0.48496 Eigenvalues --- 0.48582 0.51855 0.51883 0.52131 0.64430 Eigenvalues --- 2.39361 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D26 D41 1 0.79101 0.25166 -0.22991 -0.19476 0.16385 D36 D32 D35 D40 D43 1 -0.15704 -0.15122 0.12949 0.12919 0.12575 RFO step: Lambda0=9.570173186D-07 Lambda=-8.41128769D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01715364 RMS(Int)= 0.00091489 Iteration 2 RMS(Cart)= 0.00088769 RMS(Int)= 0.00000644 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69763 -0.00004 0.00000 -0.00013 -0.00013 2.69750 R2 2.05502 -0.00002 0.00000 -0.00005 -0.00005 2.05497 R3 2.06497 0.00000 0.00000 0.00001 0.00001 2.06498 R4 2.06539 0.00001 0.00000 0.00003 0.00003 2.06542 R5 2.58136 -0.00006 0.00000 -0.00013 -0.00013 2.58123 R6 2.63666 -0.00009 0.00000 -0.00003 -0.00003 2.63663 R7 2.64115 -0.00008 0.00000 0.00007 0.00007 2.64122 R8 2.63345 0.00003 0.00000 -0.00004 -0.00004 2.63341 R9 2.04320 -0.00001 0.00000 -0.00004 -0.00004 2.04316 R10 2.63788 0.00008 0.00000 0.00010 0.00010 2.63798 R11 2.04174 -0.00002 0.00000 0.00038 0.00038 2.04212 R12 2.80994 0.00064 0.00000 0.00078 0.00078 2.81072 R13 2.65338 0.00005 0.00000 0.00005 0.00005 2.65342 R14 2.60805 0.00114 0.00000 -0.00020 -0.00020 2.60786 R15 2.04368 -0.00020 0.00000 0.00003 0.00003 2.04371 R16 4.17163 -0.00028 0.00000 0.00770 0.00770 4.17933 R17 2.70159 -0.00011 0.00000 -0.00054 -0.00054 2.70105 R18 2.05269 0.00002 0.00000 0.00004 0.00004 2.05273 R19 2.69008 0.00004 0.00000 -0.00042 -0.00042 2.68966 R20 2.69047 -0.00038 0.00000 -0.00121 -0.00121 2.68926 R21 2.59506 -0.00001 0.00000 0.00016 0.00016 2.59523 R22 2.04828 0.00001 0.00000 0.00001 0.00001 2.04829 R23 2.65224 0.00000 0.00000 0.00009 0.00009 2.65232 R24 2.04189 0.00002 0.00000 0.00004 0.00004 2.04193 R25 2.65278 -0.00003 0.00000 -0.00001 -0.00001 2.65277 R26 2.68675 -0.00007 0.00000 0.00028 0.00028 2.68703 R27 2.59684 -0.00002 0.00000 -0.00004 -0.00004 2.59679 R28 2.04219 0.00002 0.00000 0.00002 0.00002 2.04221 R29 2.04131 -0.00013 0.00000 -0.00014 -0.00014 2.04117 R30 2.35443 0.00008 0.00000 -0.00009 -0.00009 2.35434 R31 2.35429 0.00006 0.00000 -0.00010 -0.00010 2.35419 R32 4.36268 0.00020 0.00000 0.00660 0.00660 4.36928 R33 2.61759 -0.00002 0.00000 -0.00009 -0.00009 2.61751 R34 2.04668 -0.00005 0.00000 -0.00006 -0.00006 2.04662 R35 2.04749 0.00000 0.00000 0.00001 0.00001 2.04750 R36 1.82286 0.00001 0.00000 0.00019 0.00019 1.82305 A1 1.84781 -0.00003 0.00000 -0.00013 -0.00013 1.84768 A2 1.94000 0.00002 0.00000 0.00015 0.00015 1.94015 A3 1.94118 -0.00001 0.00000 -0.00010 -0.00010 1.94108 A4 1.91129 0.00001 0.00000 -0.00003 -0.00003 1.91126 A5 1.90982 0.00001 0.00000 0.00012 0.00012 1.90994 A6 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A7 2.06414 0.00002 0.00000 -0.00003 -0.00003 2.06411 A8 2.17478 0.00011 0.00000 0.00039 0.00039 2.17517 A9 2.02647 -0.00004 0.00000 -0.00023 -0.00023 2.02624 A10 2.08191 -0.00008 0.00000 -0.00015 -0.00015 2.08176 A11 2.09187 -0.00005 0.00000 -0.00036 -0.00036 2.09152 A12 2.11109 0.00003 0.00000 0.00027 0.00027 2.11136 A13 2.08019 0.00003 0.00000 0.00010 0.00010 2.08029 A14 2.12372 0.00029 0.00000 0.00080 0.00080 2.12451 A15 2.09902 -0.00021 0.00000 0.00013 0.00013 2.09915 A16 2.05979 -0.00007 0.00000 -0.00081 -0.00081 2.05898 A17 2.13926 0.00086 0.00000 0.00086 0.00086 2.14012 A18 2.05082 -0.00042 0.00000 -0.00074 -0.00074 2.05007 A19 2.08873 -0.00045 0.00000 0.00002 0.00002 2.08876 A20 2.18317 0.00232 0.00000 0.00270 0.00270 2.18587 A21 1.99377 -0.00102 0.00000 -0.00254 -0.00254 1.99123 A22 1.74794 -0.00097 0.00000 -0.00360 -0.00360 1.74434 A23 2.01472 -0.00113 0.00000 -0.00057 -0.00057 2.01415 A24 1.90013 -0.00024 0.00000 0.00361 0.00361 1.90373 A25 2.25085 0.00200 0.00000 -0.00217 -0.00217 2.24869 A26 2.02726 -0.00103 0.00000 0.00062 0.00062 2.02788 A27 2.00228 -0.00096 0.00000 0.00133 0.00132 2.00361 A28 2.07447 -0.00022 0.00000 0.00194 0.00194 2.07640 A29 2.17526 0.00021 0.00000 -0.00321 -0.00321 2.17205 A30 2.03240 0.00001 0.00000 0.00125 0.00125 2.03365 A31 2.13421 -0.00001 0.00000 -0.00098 -0.00098 2.13323 A32 2.06999 -0.00000 0.00000 0.00044 0.00044 2.07043 A33 2.07893 0.00002 0.00000 0.00055 0.00055 2.07948 A34 2.08591 -0.00004 0.00000 -0.00002 -0.00002 2.08589 A35 2.11011 0.00002 0.00000 0.00013 0.00013 2.11025 A36 2.08715 0.00002 0.00000 -0.00012 -0.00012 2.08704 A37 2.09394 -0.00001 0.00000 0.00050 0.00050 2.09445 A38 2.09406 0.00004 0.00000 -0.00018 -0.00018 2.09388 A39 2.09511 -0.00003 0.00000 -0.00031 -0.00031 2.09480 A40 2.09561 -0.00004 0.00000 -0.00061 -0.00061 2.09501 A41 2.08268 0.00004 0.00000 0.00029 0.00029 2.08297 A42 2.10488 0.00001 0.00000 0.00031 0.00031 2.10519 A43 2.12359 0.00009 0.00000 -0.00011 -0.00011 2.12348 A44 2.08575 -0.00020 0.00000 -0.00174 -0.00174 2.08401 A45 2.07358 0.00012 0.00000 0.00188 0.00188 2.07546 A46 2.07781 0.00001 0.00000 0.00004 0.00004 2.07786 A47 2.07947 -0.00009 0.00000 -0.00029 -0.00029 2.07917 A48 2.12590 0.00008 0.00000 0.00025 0.00025 2.12616 A49 2.12026 0.00022 0.00000 0.00021 0.00021 2.12047 A50 2.08404 -0.00006 0.00000 0.00027 0.00027 2.08431 A51 2.07878 -0.00016 0.00000 -0.00047 -0.00047 2.07831 A52 2.09776 0.00004 0.00000 0.00024 0.00024 2.09800 A53 2.07774 -0.00002 0.00000 -0.00005 -0.00005 2.07769 A54 2.10767 -0.00003 0.00000 -0.00018 -0.00018 2.10748 A55 1.57982 0.00011 0.00000 0.00329 0.00323 1.58305 A56 1.59339 0.00002 0.00000 -0.05009 -0.05003 1.54335 D1 -3.06552 -0.00023 0.00000 -0.00315 -0.00315 -3.06867 D2 -0.99146 -0.00023 0.00000 -0.00318 -0.00318 -0.99464 D3 1.14472 -0.00022 0.00000 -0.00315 -0.00315 1.14157 D4 -0.08678 0.00037 0.00000 0.00554 0.00554 -0.08123 D5 3.06256 0.00026 0.00000 0.00474 0.00474 3.06730 D6 3.14074 -0.00001 0.00000 -0.00068 -0.00068 3.14007 D7 -0.00979 0.00010 0.00000 0.00192 0.00192 -0.00787 D8 -0.00882 0.00010 0.00000 0.00015 0.00015 -0.00868 D9 3.12382 0.00021 0.00000 0.00275 0.00275 3.12657 D10 3.13719 0.00001 0.00000 -0.00044 -0.00044 3.13675 D11 -0.01133 0.00004 0.00000 0.00034 0.00034 -0.01099 D12 0.00290 -0.00009 0.00000 -0.00120 -0.00120 0.00170 D13 3.13757 -0.00006 0.00000 -0.00042 -0.00043 3.13715 D14 0.00839 0.00008 0.00000 0.00177 0.00177 0.01016 D15 3.10994 0.00027 0.00000 0.00549 0.00550 3.11544 D16 -3.12442 -0.00002 0.00000 -0.00078 -0.00078 -3.12520 D17 -0.02287 0.00016 0.00000 0.00294 0.00294 -0.01993 D18 -3.04260 -0.00010 0.00000 -0.00420 -0.00420 -3.04679 D19 -0.00183 -0.00027 0.00000 -0.00253 -0.00253 -0.00436 D20 0.13817 -0.00028 0.00000 -0.00786 -0.00786 0.13031 D21 -3.10424 -0.00044 0.00000 -0.00619 -0.00619 -3.11044 D22 -2.49078 -0.00036 0.00000 0.00356 0.00356 -2.48721 D23 1.12032 -0.00037 0.00000 0.00486 0.00486 1.12518 D24 -0.36460 -0.00010 0.00000 0.00692 0.00692 -0.35768 D25 0.75375 -0.00020 0.00000 0.00190 0.00190 0.75565 D26 -1.91834 -0.00021 0.00000 0.00320 0.00320 -1.91514 D27 2.87993 0.00006 0.00000 0.00526 0.00526 2.88519 D28 -0.00425 0.00027 0.00000 0.00145 0.00145 -0.00280 D29 -3.12976 0.00016 0.00000 0.00077 0.00077 -3.12900 D30 3.03956 0.00019 0.00000 0.00312 0.00311 3.04268 D31 -0.08595 0.00008 0.00000 0.00244 0.00243 -0.08352 D32 0.50647 -0.00024 0.00000 0.00387 0.00387 0.51034 D33 -2.72037 -0.00027 0.00000 0.00068 0.00068 -2.71969 D34 -3.10958 -0.00019 0.00000 0.00211 0.00211 -3.10747 D35 -0.05323 -0.00022 0.00000 -0.00108 -0.00108 -0.05431 D36 -1.55098 -0.00037 0.00000 0.00348 0.00347 -1.54751 D37 1.50537 -0.00041 0.00000 0.00029 0.00028 1.50565 D38 -2.70434 -0.00109 0.00000 -0.11672 -0.11672 -2.82106 D39 -0.38810 0.00094 0.00000 -0.11374 -0.11374 -0.50185 D40 -2.97833 -0.00035 0.00000 -0.00125 -0.00125 -2.97958 D41 0.21448 -0.00048 0.00000 -0.00078 -0.00078 0.21369 D42 0.24750 -0.00031 0.00000 0.00192 0.00192 0.24943 D43 -2.84288 -0.00044 0.00000 0.00239 0.00239 -2.84049 D44 -3.13395 -0.00004 0.00000 0.00146 0.00146 -3.13249 D45 0.01878 -0.00008 0.00000 0.00111 0.00111 0.01989 D46 -0.03942 0.00009 0.00000 0.00090 0.00090 -0.03852 D47 3.11332 0.00005 0.00000 0.00055 0.00055 3.11386 D48 3.11680 0.00010 0.00000 -0.00006 -0.00006 3.11675 D49 0.00021 -0.00004 0.00000 -0.00140 -0.00140 -0.00120 D50 0.02530 -0.00002 0.00000 0.00038 0.00038 0.02568 D51 -3.09130 -0.00017 0.00000 -0.00097 -0.00097 -3.09226 D52 0.02281 -0.00009 0.00000 -0.00134 -0.00134 0.02147 D53 -3.12400 -0.00005 0.00000 -0.00080 -0.00080 -3.12480 D54 -3.12997 -0.00006 0.00000 -0.00099 -0.00099 -3.13096 D55 0.00639 -0.00001 0.00000 -0.00044 -0.00044 0.00595 D56 0.00921 0.00003 0.00000 0.00049 0.00049 0.00970 D57 3.13771 0.00005 0.00000 0.00142 0.00142 3.13913 D58 -3.12723 -0.00001 0.00000 -0.00005 -0.00005 -3.12727 D59 0.00127 0.00000 0.00000 0.00088 0.00088 0.00215 D60 -0.02283 0.00003 0.00000 0.00074 0.00074 -0.02209 D61 3.11299 -0.00000 0.00000 -0.00007 -0.00007 3.11292 D62 3.13186 0.00001 0.00000 -0.00019 -0.00019 3.13168 D63 -0.01550 -0.00002 0.00000 -0.00099 -0.00099 -0.01650 D64 0.09715 -0.00057 0.00000 -0.01265 -0.01265 0.08450 D65 -3.04488 -0.00058 0.00000 -0.01270 -0.01270 -3.05759 D66 -3.05754 -0.00055 0.00000 -0.01172 -0.01172 -3.06926 D67 0.08361 -0.00056 0.00000 -0.01177 -0.01177 0.07184 D68 0.00475 -0.00003 0.00000 -0.00116 -0.00116 0.00359 D69 3.12152 0.00010 0.00000 0.00012 0.00013 3.12165 D70 -3.13099 0.00000 0.00000 -0.00035 -0.00035 -3.13134 D71 -0.01422 0.00014 0.00000 0.00094 0.00094 -0.01328 D72 1.54704 0.00020 0.00000 0.10294 0.10296 1.65000 D73 0.00372 -0.00010 0.00000 0.00039 0.00039 0.00411 D74 -3.13083 -0.00013 0.00000 -0.00040 -0.00040 -3.13123 D75 3.12929 0.00002 0.00000 0.00108 0.00107 3.13036 D76 -0.00526 -0.00001 0.00000 0.00029 0.00029 -0.00498 Item Value Threshold Converged? Maximum Force 0.002317 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.153055 0.001800 NO RMS Displacement 0.017191 0.001200 NO Predicted change in Energy=-4.329268D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079196 0.204339 0.923195 2 8 0 -0.169669 -0.776264 1.422006 3 6 0 1.019575 -0.350433 1.941740 4 6 0 1.456880 0.974507 1.939244 5 6 0 2.690766 1.298391 2.500113 6 6 0 3.519995 0.325744 3.061392 7 6 0 4.784394 0.661381 3.769145 8 6 0 5.949416 -0.076040 3.710984 9 6 0 6.437419 -0.898854 2.648994 10 6 0 7.570780 -1.727209 2.883780 11 6 0 8.101535 -2.535690 1.908739 12 6 0 7.532602 -2.536259 0.625670 13 6 0 6.436569 -1.705799 0.343433 14 6 0 5.903647 -0.911253 1.329850 15 1 0 5.072306 -0.265418 1.088051 16 1 0 6.023685 -1.694864 -0.655219 17 7 0 8.076212 -3.367296 -0.392031 18 8 0 8.997895 -4.154002 -0.102602 19 8 0 7.617843 -3.289316 -1.547796 20 1 0 8.953368 -3.167756 2.114757 21 1 0 8.021003 -1.724040 3.869755 22 1 0 6.629716 0.035371 4.550473 23 1 0 4.644392 1.237027 4.673930 24 6 0 3.062817 -1.001795 3.046711 25 6 0 1.835244 -1.338350 2.500484 26 1 0 1.490113 -2.365395 2.504153 27 1 0 3.675482 -1.780346 3.484255 28 1 0 3.047203 2.318367 2.480478 29 1 0 0.854280 1.758503 1.501980 30 1 0 -1.974512 -0.340691 0.633572 31 1 0 -1.331240 0.936860 1.693893 32 1 0 -0.667771 0.717745 0.050422 33 8 0 5.162486 2.676726 2.940506 34 1 0 6.087094 2.627601 3.211364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427457 0.000000 3 C 2.397925 1.365927 0.000000 4 C 2.838520 2.445076 1.395244 0.000000 5 C 4.230394 3.694401 2.413147 1.393539 0.000000 6 C 5.073380 4.185167 2.821867 2.436504 1.395957 7 C 6.533759 5.667330 4.305466 3.810372 2.529723 8 C 7.566490 6.570612 5.244888 4.942225 3.738190 9 C 7.790694 6.721171 5.491266 5.368332 4.345970 10 C 9.077272 7.934459 6.760270 6.750644 5.754650 11 C 9.631453 8.470260 7.411518 7.514909 6.657802 12 C 9.042260 7.940825 6.994955 7.139002 6.454568 13 C 7.776341 6.757939 5.808221 5.876049 5.263788 14 C 7.083079 6.075515 4.954098 4.868387 4.071197 15 H 6.171614 5.277385 4.142540 3.915769 3.179803 16 H 7.519925 6.596690 5.795930 5.891730 5.479420 17 N 9.915033 8.831689 8.021476 8.252372 7.690003 18 O 11.027019 9.888264 9.071938 9.345461 8.733990 19 O 9.692776 8.705199 8.021910 8.264205 7.855489 20 H 10.650971 9.456688 8.420945 8.566591 7.701633 21 H 9.757791 8.600981 7.390808 7.355049 6.278729 22 H 8.521327 7.528459 6.199033 5.870155 4.616765 23 H 6.920542 6.148457 4.808761 4.208046 2.923337 24 C 4.808363 3.624845 2.412483 2.776921 2.393334 25 C 3.655365 2.344938 1.397674 2.409867 2.772061 26 H 3.962867 2.539932 2.144246 3.387502 3.855504 27 H 5.753691 4.477302 3.387897 3.859853 3.378879 28 H 4.890952 4.587523 3.394703 2.151284 1.080641 29 H 2.547302 2.734943 2.160630 1.081192 2.140246 30 H 1.087442 2.017129 3.267408 3.899869 5.285394 31 H 1.092743 2.087573 2.691632 2.799148 4.117916 32 H 1.092973 2.088400 2.750495 2.854421 4.197370 33 O 7.010052 6.531528 5.227326 4.198999 2.864114 34 H 7.903393 7.344057 6.013350 5.078375 3.715874 6 7 8 9 10 6 C 0.000000 7 C 1.487371 0.000000 8 C 2.546662 1.380017 0.000000 9 C 3.190780 2.534080 1.429334 0.000000 10 C 4.544780 3.775339 2.457529 1.423308 0.000000 11 C 5.523308 4.968481 3.732236 2.448774 1.373334 12 C 5.497710 5.259180 4.251860 2.823890 2.398974 13 C 4.474469 4.479813 3.772775 2.442697 2.782131 14 C 3.195340 3.110637 2.523782 1.423097 2.420705 15 H 2.579383 2.851335 2.772177 2.168252 3.406442 16 H 4.915741 5.163596 4.657235 3.423832 3.862520 17 N 6.806158 6.661958 5.673655 4.245783 3.698145 18 O 7.751540 7.478765 6.361324 4.972253 4.104199 19 O 7.148820 7.204602 6.384635 4.971997 4.699069 20 H 6.528568 5.897426 4.596779 3.429770 2.139654 21 H 5.011401 4.021939 2.651903 2.163083 1.083909 22 H 3.460064 2.099422 1.086260 2.127293 2.601952 23 H 2.166791 1.081482 2.086743 3.446346 4.533771 24 C 1.404132 2.500378 3.103342 3.399516 4.568862 25 C 2.433560 3.782316 4.470475 4.625497 5.761467 26 H 3.416601 4.649072 5.155868 5.162127 6.125840 27 H 2.153741 2.696828 2.850762 3.017115 3.941668 28 H 2.128742 2.724720 3.958557 4.676802 6.082113 29 H 3.404497 4.667923 5.848560 6.288770 7.692265 30 H 6.043844 7.517897 8.504654 8.667990 9.904467 31 H 5.077204 6.464019 7.622504 8.039535 9.367981 32 H 5.172716 6.599863 7.603748 7.736259 9.048727 33 O 2.870455 2.211608 2.964898 3.807258 5.019736 34 H 3.451237 2.423668 2.752862 3.588158 4.612268 11 12 13 14 15 11 C 0.000000 12 C 1.403550 0.000000 13 C 2.431258 1.403784 0.000000 14 C 2.793675 2.406243 1.374164 0.000000 15 H 3.873487 3.379878 2.119049 1.080138 0.000000 16 H 3.405632 2.150686 1.080693 2.137511 2.446922 17 N 2.446580 1.421918 2.447428 3.703654 4.564618 18 O 2.732743 2.300990 3.571139 4.705497 5.652344 19 O 3.570650 2.301807 2.734900 4.107858 4.750938 20 H 1.080541 2.152845 3.407225 3.874104 4.953820 21 H 2.123875 3.379692 3.865968 3.405134 4.308164 22 H 3.969303 4.778343 4.557210 3.434484 3.808459 23 H 5.816486 6.242423 5.534015 4.169376 3.911390 24 C 5.388552 5.309896 4.380130 3.320561 2.901146 25 C 6.407042 6.116355 5.095104 4.254962 3.691168 26 H 6.640363 6.330052 5.437941 4.792995 4.387181 27 H 4.758439 4.860070 4.182574 3.218929 3.160367 28 H 7.031006 6.864875 5.678792 4.462473 3.565927 29 H 8.433757 7.988297 6.671250 5.714310 4.696737 30 H 10.390900 9.757345 8.526077 7.929422 7.061859 31 H 10.053955 9.579736 8.315422 7.476071 6.543540 32 H 9.536190 8.841129 7.512062 6.890146 5.915384 33 O 6.072219 6.176660 5.251153 4.002141 3.477921 34 H 5.693364 5.953214 5.208217 4.012137 3.729318 16 17 18 19 20 16 H 0.000000 17 N 2.660669 0.000000 18 O 3.898547 1.245864 0.000000 19 O 2.424935 1.245783 2.177340 0.000000 20 H 4.292461 2.663307 2.427208 3.900345 0.000000 21 H 4.946263 4.567949 4.758009 5.653537 2.456347 22 H 5.519077 6.172425 6.694044 7.015612 4.646730 23 H 6.236846 7.657749 8.416141 8.248579 6.672238 24 C 4.790758 6.523394 7.421572 6.862252 6.344960 25 C 5.256291 7.171676 8.124501 7.323475 7.359565 26 H 5.566373 7.264185 8.146231 7.404120 7.516355 27 H 4.759895 6.075395 6.843089 6.568161 5.626412 28 H 5.898988 8.115972 9.163766 8.280329 8.069330 29 H 6.580425 9.056345 10.190724 8.973706 9.499408 30 H 8.213764 10.546527 11.639459 10.269665 11.384409 31 H 8.157157 10.553529 11.654840 10.414182 11.081433 32 H 7.148020 9.661292 10.825084 9.341426 10.579457 33 O 5.725531 7.491715 8.404149 7.859217 7.015029 34 H 5.799844 7.271852 8.089826 7.746142 6.557763 21 22 23 24 25 21 H 0.000000 22 H 2.344053 0.000000 23 H 4.562469 2.323947 0.000000 24 C 5.077662 4.007465 3.187717 0.000000 25 C 6.347226 5.392265 4.387225 1.385125 0.000000 26 H 6.702890 6.030474 5.256886 2.151087 1.083490 27 H 4.362951 3.627829 3.385062 1.083025 2.132989 28 H 6.558189 4.725606 2.920880 3.368137 3.852380 29 H 8.312424 6.754121 4.969723 3.857859 3.398500 30 H 10.597021 9.461304 7.913506 5.624499 4.358317 31 H 9.963896 8.505854 6.684227 4.989613 3.981682 32 H 9.800226 8.600547 7.061555 5.084473 4.061455 33 O 5.329294 3.423670 2.312124 4.236910 5.233068 34 H 4.807314 2.967711 2.480763 4.727143 5.857674 26 27 28 29 30 26 H 0.000000 27 H 2.465506 0.000000 28 H 4.935861 4.266351 0.000000 29 H 4.291291 4.940855 2.465728 0.000000 30 H 4.427429 6.490102 5.974887 3.628060 0.000000 31 H 4.418308 5.971253 4.658115 2.342739 1.780510 32 H 4.492551 6.074168 4.718919 2.346666 1.779866 33 O 6.252976 4.729940 2.194190 4.633910 8.084769 34 H 6.823664 5.031932 3.141776 5.573119 8.969128 31 32 33 34 31 H 0.000000 32 H 1.785833 0.000000 33 O 6.837371 6.795740 0.000000 34 H 7.758415 7.698526 0.964716 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.445827 -2.320316 0.397017 2 8 0 4.333046 -2.181663 -0.486232 3 6 0 3.542338 -1.074856 -0.361669 4 6 0 3.686062 -0.105493 0.631500 5 6 0 2.822219 0.987526 0.663654 6 6 0 1.796533 1.140286 -0.270867 7 6 0 0.938578 2.353901 -0.328524 8 6 0 -0.412180 2.361483 -0.611090 9 6 0 -1.386359 1.346290 -0.359390 10 6 0 -2.688857 1.487698 -0.915544 11 6 0 -3.678645 0.558590 -0.707879 12 6 0 -3.418472 -0.560326 0.098524 13 6 0 -2.157681 -0.717481 0.695448 14 6 0 -1.169383 0.210241 0.469778 15 1 0 -0.212001 0.081485 0.953039 16 1 0 -1.977348 -1.569100 1.335857 17 7 0 -4.437120 -1.526785 0.322499 18 8 0 -5.522962 -1.411441 -0.277350 19 8 0 -4.219439 -2.465379 1.112202 20 1 0 -4.655710 0.679526 -1.153176 21 1 0 -2.899329 2.354594 -1.531215 22 1 0 -0.812983 3.288261 -1.011590 23 1 0 1.471354 3.259332 -0.585329 24 6 0 1.666203 0.149285 -1.257029 25 6 0 2.522116 -0.938586 -1.307222 26 1 0 2.416539 -1.691377 -2.079303 27 1 0 0.888604 0.242178 -2.005130 28 1 0 2.911744 1.729867 1.443847 29 1 0 4.456916 -0.190751 1.384821 30 1 0 5.970115 -3.217339 0.076077 31 1 0 6.116200 -1.460375 0.324982 32 1 0 5.116482 -2.442325 1.432021 33 8 0 1.254269 3.142128 1.713595 34 1 0 0.460157 3.684896 1.639656 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5264387 0.1609033 0.1353855 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1423.7523552412 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.35D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.40D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000673 -0.000087 -0.000061 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 20719152. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2404 364. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2502 2284. Error on total polarization charges = 0.02540 SCF Done: E(RB3LYP) = -935.941316149 A.U. after 14 cycles NFock= 14 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 0.000165119 -0.000028917 -0.000354712 2 8 -0.000337450 0.000060841 0.000732125 3 6 0.000242404 -0.000039943 -0.000524966 4 6 -0.000070125 -0.000014078 0.000039843 5 6 -0.000098725 -0.000289605 0.000003872 6 6 -0.000295343 0.001932733 -0.000496788 7 6 0.000133507 -0.001074492 -0.000340066 8 6 -0.000132715 -0.000008426 -0.000091518 9 6 0.000727229 0.000181354 0.000239034 10 6 -0.000000850 0.000034411 -0.000008652 11 6 -0.000179003 -0.000232087 0.000070357 12 6 -0.000038404 -0.000048713 0.000036507 13 6 0.000160690 0.000173234 -0.000076785 14 6 0.000096560 -0.000350457 -0.000040226 15 1 -0.000007233 -0.000234601 0.000006140 16 1 0.000060505 0.000070464 -0.000023388 17 7 0.000018017 0.000025065 0.000005107 18 8 0.000320787 0.000330292 -0.000117832 19 8 -0.000308077 -0.000324673 0.000100280 20 1 -0.000000542 0.000009075 -0.000003528 21 1 -0.000013030 -0.000019307 0.000004572 22 1 0.000031731 0.000075624 -0.000046055 23 1 0.000050835 -0.000220904 0.000149133 24 6 -0.000109320 0.000056688 0.000273276 25 6 0.000042034 -0.000036436 -0.000109139 26 1 0.000020239 -0.000009854 -0.000057527 27 1 -0.000056334 -0.000000564 0.000085987 28 1 -0.000346484 -0.000034020 0.000379206 29 1 -0.000024912 0.000013974 0.000054042 30 1 0.000044696 -0.000009390 -0.000117466 31 1 -0.000094242 -0.000066420 0.000026236 32 1 0.000054188 0.000087993 0.000065684 33 8 -0.000144169 -0.000108753 0.000262931 34 1 0.000088417 0.000099891 -0.000125685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001932733 RMS 0.000291915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002503572 RMS 0.000374699 Search for a saddle point. Step number 46 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 25 28 34 35 36 37 38 39 40 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 --- -0.01314 0.00137 0.00228 0.00433 0.00839 Eigenvalues --- 0.01235 0.01275 0.01391 0.01518 0.01701 Eigenvalues --- 0.01743 0.01761 0.01802 0.01840 0.01992 Eigenvalues --- 0.02085 0.02232 0.02313 0.02333 0.02457 Eigenvalues --- 0.02540 0.02608 0.02734 0.02822 0.02939 Eigenvalues --- 0.03073 0.03314 0.03904 0.06253 0.07098 Eigenvalues --- 0.08520 0.08557 0.09708 0.10867 0.10913 Eigenvalues --- 0.11043 0.11251 0.11358 0.11566 0.11781 Eigenvalues --- 0.12124 0.12436 0.12565 0.12759 0.14697 Eigenvalues --- 0.17296 0.17601 0.17689 0.18272 0.18541 Eigenvalues --- 0.18899 0.19142 0.19716 0.19986 0.21880 Eigenvalues --- 0.21979 0.23315 0.24828 0.25719 0.27121 Eigenvalues --- 0.27958 0.31591 0.32097 0.32320 0.32882 Eigenvalues --- 0.33057 0.33837 0.34170 0.34760 0.35196 Eigenvalues --- 0.35331 0.35468 0.35526 0.35592 0.35866 Eigenvalues --- 0.36154 0.36516 0.36655 0.37168 0.38595 Eigenvalues --- 0.39288 0.40307 0.40751 0.42785 0.43694 Eigenvalues --- 0.44129 0.44768 0.46094 0.46395 0.48496 Eigenvalues --- 0.48582 0.51855 0.51883 0.52131 0.64430 Eigenvalues --- 2.36828 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D26 D41 1 0.79573 0.25392 -0.20784 -0.17616 0.16027 D36 D32 D35 D40 D43 1 -0.15980 -0.15250 0.12714 0.12662 0.12259 RFO step: Lambda0=3.182552503D-07 Lambda=-1.30037879D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00528142 RMS(Int)= 0.00001693 Iteration 2 RMS(Cart)= 0.00001823 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69750 0.00000 0.00000 -0.00002 -0.00002 2.69749 R2 2.05497 -0.00000 0.00000 -0.00000 -0.00000 2.05497 R3 2.06498 0.00000 0.00000 0.00001 0.00001 2.06500 R4 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R5 2.58123 -0.00001 0.00000 0.00004 0.00004 2.58127 R6 2.63663 -0.00008 0.00000 -0.00009 -0.00009 2.63654 R7 2.64122 -0.00007 0.00000 0.00002 0.00002 2.64124 R8 2.63341 0.00005 0.00000 0.00012 0.00012 2.63352 R9 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R10 2.63798 -0.00001 0.00000 -0.00007 -0.00007 2.63791 R11 2.04212 -0.00015 0.00000 -0.00005 -0.00005 2.04207 R12 2.81072 0.00033 0.00000 0.00000 0.00000 2.81073 R13 2.65342 0.00007 0.00000 0.00009 0.00009 2.65352 R14 2.60786 0.00080 0.00000 -0.00067 -0.00067 2.60719 R15 2.04371 -0.00005 0.00000 0.00001 0.00001 2.04372 R16 4.17933 -0.00020 0.00000 0.00414 0.00414 4.18347 R17 2.70105 0.00039 0.00000 0.00030 0.00030 2.70135 R18 2.05273 -0.00001 0.00000 -0.00001 -0.00001 2.05272 R19 2.68966 0.00006 0.00000 -0.00009 -0.00009 2.68957 R20 2.68926 0.00009 0.00000 0.00001 0.00001 2.68927 R21 2.59523 -0.00000 0.00000 0.00005 0.00005 2.59528 R22 2.04829 -0.00000 0.00000 -0.00001 -0.00001 2.04828 R23 2.65232 -0.00010 0.00000 -0.00014 -0.00014 2.65218 R24 2.04193 -0.00001 0.00000 -0.00002 -0.00002 2.04191 R25 2.65277 -0.00006 0.00000 -0.00010 -0.00010 2.65267 R26 2.68703 0.00001 0.00000 0.00028 0.00028 2.68732 R27 2.59679 0.00004 0.00000 0.00008 0.00008 2.59688 R28 2.04221 0.00000 0.00000 -0.00001 -0.00001 2.04220 R29 2.04117 -0.00014 0.00000 -0.00000 -0.00000 2.04117 R30 2.35434 0.00000 0.00000 -0.00016 -0.00016 2.35418 R31 2.35419 -0.00000 0.00000 -0.00016 -0.00016 2.35403 R32 4.36928 0.00016 0.00000 0.00172 0.00173 4.37101 R33 2.61751 0.00000 0.00000 -0.00001 -0.00001 2.61749 R34 2.04662 0.00000 0.00000 0.00004 0.00004 2.04666 R35 2.04750 -0.00000 0.00000 0.00000 0.00000 2.04750 R36 1.82305 0.00004 0.00000 0.00015 0.00015 1.82320 A1 1.84768 0.00000 0.00000 0.00001 0.00001 1.84768 A2 1.94015 0.00001 0.00000 0.00003 0.00003 1.94018 A3 1.94108 -0.00000 0.00000 -0.00001 -0.00001 1.94107 A4 1.91126 -0.00000 0.00000 -0.00002 -0.00002 1.91124 A5 1.90994 0.00000 0.00000 0.00002 0.00002 1.90995 A6 1.91254 -0.00000 0.00000 -0.00002 -0.00002 1.91252 A7 2.06411 -0.00000 0.00000 -0.00002 -0.00002 2.06409 A8 2.17517 0.00003 0.00000 0.00003 0.00003 2.17520 A9 2.02624 0.00003 0.00000 0.00002 0.00002 2.02625 A10 2.08176 -0.00006 0.00000 -0.00005 -0.00005 2.08171 A11 2.09152 0.00003 0.00000 0.00015 0.00015 2.09166 A12 2.11136 -0.00001 0.00000 0.00002 0.00002 2.11138 A13 2.08029 -0.00002 0.00000 -0.00016 -0.00016 2.08013 A14 2.12451 0.00011 0.00000 -0.00012 -0.00012 2.12439 A15 2.09915 -0.00017 0.00000 -0.00000 -0.00000 2.09914 A16 2.05898 0.00006 0.00000 0.00014 0.00014 2.05912 A17 2.14012 0.00079 0.00000 0.00059 0.00059 2.14071 A18 2.05007 -0.00024 0.00000 -0.00000 -0.00000 2.05007 A19 2.08876 -0.00056 0.00000 -0.00058 -0.00058 2.08818 A20 2.18587 0.00187 0.00000 0.00018 0.00018 2.18604 A21 1.99123 -0.00066 0.00000 0.00038 0.00038 1.99162 A22 1.74434 -0.00094 0.00000 -0.00109 -0.00109 1.74325 A23 2.01415 -0.00104 0.00000 -0.00003 -0.00003 2.01412 A24 1.90373 -0.00006 0.00000 0.00085 0.00085 1.90458 A25 2.24869 0.00250 0.00000 0.00049 0.00049 2.24918 A26 2.02788 -0.00129 0.00000 -0.00007 -0.00007 2.02780 A27 2.00361 -0.00121 0.00000 -0.00036 -0.00036 2.00325 A28 2.07640 -0.00067 0.00000 -0.00037 -0.00037 2.07603 A29 2.17205 0.00093 0.00000 0.00047 0.00047 2.17252 A30 2.03365 -0.00026 0.00000 -0.00008 -0.00008 2.03357 A31 2.13323 0.00017 0.00000 0.00015 0.00015 2.13338 A32 2.07043 -0.00008 0.00000 -0.00003 -0.00003 2.07040 A33 2.07948 -0.00009 0.00000 -0.00012 -0.00012 2.07936 A34 2.08589 0.00000 0.00000 -0.00008 -0.00008 2.08581 A35 2.11025 -0.00000 0.00000 -0.00001 -0.00001 2.11024 A36 2.08704 -0.00000 0.00000 0.00009 0.00009 2.08712 A37 2.09445 -0.00005 0.00000 0.00001 0.00001 2.09445 A38 2.09388 0.00003 0.00000 0.00002 0.00002 2.09390 A39 2.09480 0.00002 0.00000 -0.00003 -0.00003 2.09476 A40 2.09501 0.00004 0.00000 0.00008 0.00008 2.09508 A41 2.08297 -0.00002 0.00000 -0.00003 -0.00003 2.08294 A42 2.10519 -0.00001 0.00000 -0.00004 -0.00004 2.10515 A43 2.12348 0.00010 0.00000 -0.00006 -0.00006 2.12342 A44 2.08401 0.00003 0.00000 0.00046 0.00046 2.08447 A45 2.07546 -0.00013 0.00000 -0.00040 -0.00040 2.07506 A46 2.07786 0.00002 0.00000 -0.00002 -0.00002 2.07784 A47 2.07917 -0.00000 0.00000 -0.00004 -0.00004 2.07913 A48 2.12616 -0.00001 0.00000 0.00006 0.00006 2.12621 A49 2.12047 0.00015 0.00000 0.00007 0.00007 2.12053 A50 2.08431 -0.00006 0.00000 -0.00003 -0.00003 2.08428 A51 2.07831 -0.00009 0.00000 -0.00003 -0.00003 2.07827 A52 2.09800 -0.00000 0.00000 -0.00004 -0.00004 2.09795 A53 2.07769 0.00000 0.00000 0.00002 0.00002 2.07771 A54 2.10748 0.00000 0.00000 0.00002 0.00002 2.10750 A55 1.58305 0.00015 0.00000 0.00260 0.00259 1.58564 A56 1.54335 0.00009 0.00000 -0.00470 -0.00470 1.53866 D1 -3.06867 -0.00023 0.00000 -0.00269 -0.00269 -3.07136 D2 -0.99464 -0.00023 0.00000 -0.00270 -0.00270 -0.99734 D3 1.14157 -0.00023 0.00000 -0.00271 -0.00271 1.13886 D4 -0.08123 0.00033 0.00000 0.00288 0.00288 -0.07835 D5 3.06730 0.00025 0.00000 0.00264 0.00264 3.06994 D6 3.14007 0.00002 0.00000 0.00034 0.00034 3.14040 D7 -0.00787 0.00007 0.00000 0.00024 0.00024 -0.00763 D8 -0.00868 0.00011 0.00000 0.00059 0.00059 -0.00809 D9 3.12657 0.00015 0.00000 0.00049 0.00049 3.12706 D10 3.13675 0.00000 0.00000 -0.00029 -0.00029 3.13645 D11 -0.01099 0.00002 0.00000 -0.00021 -0.00021 -0.01120 D12 0.00170 -0.00008 0.00000 -0.00052 -0.00052 0.00118 D13 3.13715 -0.00006 0.00000 -0.00044 -0.00044 3.13671 D14 0.01016 0.00003 0.00000 -0.00018 -0.00018 0.00998 D15 3.11544 0.00018 0.00000 0.00049 0.00049 3.11592 D16 -3.12520 -0.00002 0.00000 -0.00008 -0.00008 -3.12528 D17 -0.01993 0.00014 0.00000 0.00058 0.00058 -0.01934 D18 -3.04679 -0.00005 0.00000 -0.00036 -0.00036 -3.04716 D19 -0.00436 -0.00019 0.00000 -0.00029 -0.00029 -0.00464 D20 0.13031 -0.00019 0.00000 -0.00102 -0.00102 0.12930 D21 -3.11044 -0.00034 0.00000 -0.00094 -0.00094 -3.11137 D22 -2.48721 -0.00033 0.00000 0.00593 0.00593 -2.48128 D23 1.12518 -0.00038 0.00000 0.00466 0.00466 1.12984 D24 -0.35768 -0.00008 0.00000 0.00619 0.00619 -0.35149 D25 0.75565 -0.00020 0.00000 0.00582 0.00582 0.76147 D26 -1.91514 -0.00025 0.00000 0.00455 0.00455 -1.91059 D27 2.88519 0.00005 0.00000 0.00608 0.00608 2.89127 D28 -0.00280 0.00022 0.00000 0.00036 0.00036 -0.00244 D29 -3.12900 0.00012 0.00000 0.00024 0.00024 -3.12875 D30 3.04268 0.00016 0.00000 0.00050 0.00050 3.04318 D31 -0.08352 0.00006 0.00000 0.00039 0.00039 -0.08313 D32 0.51034 -0.00039 0.00000 -0.00319 -0.00319 0.50715 D33 -2.71969 -0.00034 0.00000 -0.00237 -0.00237 -2.72206 D34 -3.10747 -0.00024 0.00000 -0.00180 -0.00180 -3.10927 D35 -0.05431 -0.00019 0.00000 -0.00099 -0.00098 -0.05529 D36 -1.54751 -0.00041 0.00000 -0.00258 -0.00258 -1.55009 D37 1.50565 -0.00036 0.00000 -0.00176 -0.00176 1.50389 D38 -2.82106 -0.00066 0.00000 -0.01488 -0.01488 -2.83593 D39 -0.50185 0.00095 0.00000 -0.01488 -0.01488 -0.51673 D40 -2.97958 -0.00028 0.00000 0.00079 0.00079 -2.97879 D41 0.21369 -0.00043 0.00000 0.00035 0.00035 0.21404 D42 0.24943 -0.00032 0.00000 -0.00004 -0.00004 0.24939 D43 -2.84049 -0.00047 0.00000 -0.00047 -0.00047 -2.84096 D44 -3.13249 -0.00009 0.00000 0.00000 0.00000 -3.13249 D45 0.01989 -0.00011 0.00000 0.00014 0.00014 0.02003 D46 -0.03852 0.00008 0.00000 0.00042 0.00042 -0.03810 D47 3.11386 0.00006 0.00000 0.00055 0.00055 3.11442 D48 3.11675 0.00010 0.00000 0.00024 0.00024 3.11699 D49 -0.00120 -0.00000 0.00000 -0.00008 -0.00008 -0.00128 D50 0.02568 -0.00003 0.00000 -0.00018 -0.00018 0.02550 D51 -3.09226 -0.00013 0.00000 -0.00050 -0.00050 -3.09276 D52 0.02147 -0.00008 0.00000 -0.00030 -0.00030 0.02117 D53 -3.12480 -0.00003 0.00000 -0.00004 -0.00004 -3.12484 D54 -3.13096 -0.00006 0.00000 -0.00043 -0.00043 -3.13140 D55 0.00595 -0.00001 0.00000 -0.00017 -0.00017 0.00578 D56 0.00970 0.00003 0.00000 -0.00007 -0.00007 0.00963 D57 3.13913 0.00003 0.00000 -0.00002 -0.00002 3.13910 D58 -3.12727 -0.00002 0.00000 -0.00033 -0.00033 -3.12760 D59 0.00215 -0.00002 0.00000 -0.00028 -0.00028 0.00187 D60 -0.02209 0.00003 0.00000 0.00031 0.00031 -0.02178 D61 3.11292 -0.00001 0.00000 0.00030 0.00030 3.11322 D62 3.13168 0.00002 0.00000 0.00026 0.00026 3.13194 D63 -0.01650 -0.00001 0.00000 0.00025 0.00025 -0.01625 D64 0.08450 -0.00048 0.00000 -0.00424 -0.00424 0.08027 D65 -3.05759 -0.00049 0.00000 -0.00428 -0.00428 -3.06186 D66 -3.06926 -0.00047 0.00000 -0.00419 -0.00419 -3.07345 D67 0.07184 -0.00049 0.00000 -0.00423 -0.00423 0.06761 D68 0.00359 -0.00002 0.00000 -0.00018 -0.00018 0.00341 D69 3.12165 0.00008 0.00000 0.00015 0.00015 3.12180 D70 -3.13134 0.00001 0.00000 -0.00017 -0.00017 -3.13150 D71 -0.01328 0.00011 0.00000 0.00017 0.00017 -0.01312 D72 1.65000 0.00015 0.00000 0.01473 0.01473 1.66473 D73 0.00411 -0.00009 0.00000 0.00004 0.00004 0.00416 D74 -3.13123 -0.00011 0.00000 -0.00004 -0.00004 -3.13127 D75 3.13036 0.00001 0.00000 0.00016 0.00016 3.13052 D76 -0.00498 -0.00001 0.00000 0.00007 0.00007 -0.00491 Item Value Threshold Converged? Maximum Force 0.002504 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.028839 0.001800 NO RMS Displacement 0.005281 0.001200 NO Predicted change in Energy=-6.349453D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.075603 0.203894 0.918478 2 8 0 -0.169394 -0.776339 1.423985 3 6 0 1.019915 -0.350703 1.943780 4 6 0 1.458975 0.973597 1.938294 5 6 0 2.692948 1.297433 2.499153 6 6 0 3.520419 0.325154 3.063569 7 6 0 4.785159 0.660030 3.771076 8 6 0 5.950516 -0.075983 3.710263 9 6 0 6.437403 -0.898818 2.647560 10 6 0 7.571685 -1.726154 2.881190 11 6 0 8.101907 -2.534749 1.905917 12 6 0 7.531120 -2.536685 0.623756 13 6 0 6.433817 -1.707609 0.342645 14 6 0 5.901624 -0.912722 1.329240 15 1 0 5.069144 -0.268211 1.087823 16 1 0 6.019311 -1.697944 -0.655341 17 7 0 8.074129 -3.367852 -0.394369 18 8 0 9.000078 -4.150105 -0.106867 19 8 0 7.610844 -3.294298 -1.548370 20 1 0 8.954529 -3.165966 2.111224 21 1 0 8.023132 -1.722256 3.866598 22 1 0 6.632345 0.035824 4.548450 23 1 0 4.645975 1.234397 4.676807 24 6 0 3.061240 -1.001780 3.052400 25 6 0 1.833637 -1.338177 2.506159 26 1 0 1.487015 -2.364706 2.512539 27 1 0 3.672450 -1.779970 3.492659 28 1 0 3.050414 2.316983 2.477554 29 1 0 0.857765 1.757310 1.498616 30 1 0 -1.970642 -0.340796 0.627364 31 1 0 -1.329458 0.939410 1.685730 32 1 0 -0.660155 0.713740 0.045523 33 8 0 5.159027 2.679777 2.945394 34 1 0 6.081056 2.639766 3.226625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427448 0.000000 3 C 2.397920 1.365947 0.000000 4 C 2.838407 2.445071 1.395196 0.000000 5 C 4.230406 3.694526 2.413261 1.393601 0.000000 6 C 5.073415 4.185241 2.821919 2.436447 1.395923 7 C 6.534057 5.667414 4.305537 3.810632 2.530102 8 C 7.565629 6.570454 5.244689 4.941198 3.736952 9 C 7.787872 6.720261 5.490438 5.365980 4.343557 10 C 9.074850 7.934097 6.759903 6.748550 5.752400 11 C 9.628182 8.469870 7.411215 7.512529 6.655403 12 C 9.037329 7.939591 6.994052 7.135897 6.451781 13 C 7.770252 6.755661 5.806476 5.872309 5.260694 14 C 7.077941 6.073289 4.952232 4.864799 4.068056 15 H 6.165182 5.273849 4.139531 3.911356 3.176382 16 H 7.512103 6.593408 5.793483 5.887337 5.476112 17 N 9.909517 8.830517 8.020727 8.249228 7.687292 18 O 11.023973 9.889643 9.073236 9.343620 8.731947 19 O 9.683855 8.700984 8.018742 8.259373 7.851888 20 H 10.648105 9.456669 8.420917 8.564416 7.699339 21 H 9.756457 8.601082 7.390767 7.353512 6.276886 22 H 8.521585 7.528981 6.199442 5.869931 4.616289 23 H 6.922675 6.149121 4.809395 4.210040 2.925827 24 C 4.808403 3.624853 2.412456 2.776796 2.393345 25 C 3.655460 2.344973 1.397682 2.409800 2.772166 26 H 3.963048 2.539991 2.144266 3.387449 3.855609 27 H 5.753792 4.477327 3.387886 3.859748 3.378889 28 H 4.890795 4.587571 3.394759 2.151317 1.080615 29 H 2.547072 2.734959 2.160598 1.081192 2.140200 30 H 1.087442 2.017126 3.267489 3.899800 5.285495 31 H 1.092750 2.087595 2.692682 2.800056 4.119416 32 H 1.092973 2.088381 2.749374 2.853212 4.195748 33 O 7.007781 6.530811 5.226785 4.197105 2.862088 34 H 7.904352 7.347613 6.016955 5.079326 3.716228 6 7 8 9 10 6 C 0.000000 7 C 1.487372 0.000000 8 C 2.546468 1.379663 0.000000 9 C 3.190606 2.534206 1.429493 0.000000 10 C 4.544654 3.774983 2.457359 1.423258 0.000000 11 C 5.523517 4.968526 3.732248 2.448853 1.373361 12 C 5.498048 5.259744 4.252045 2.823935 2.398878 13 C 4.474756 4.480840 3.773146 2.442702 2.781959 14 C 3.195367 3.111688 2.524241 1.423103 2.420604 15 H 2.579575 2.853441 2.773258 2.168543 3.406534 16 H 4.916064 5.164914 4.657680 3.423823 3.862346 17 N 6.806755 6.662739 5.673988 4.245979 3.698231 18 O 7.752824 7.479397 6.361508 4.972429 4.104185 19 O 7.148567 7.205395 6.384940 4.972035 4.699108 20 H 6.528739 5.897203 4.596630 3.429802 2.139664 21 H 5.011105 4.021055 2.651489 2.163017 1.083905 22 H 3.460154 2.099057 1.086255 2.127191 2.601285 23 H 2.167056 1.081489 2.086416 3.446398 4.533087 24 C 1.404181 2.500001 3.104481 3.401907 4.571449 25 C 2.433641 3.782106 4.471207 4.626845 5.763364 26 H 3.416682 4.648731 5.157096 5.164630 6.129181 27 H 2.153782 2.696152 2.853158 3.022514 3.947255 28 H 2.128779 2.725442 3.956823 4.673539 6.078797 29 H 3.404390 4.668246 5.847090 6.285495 7.689132 30 H 6.044033 7.518339 8.504066 8.665322 9.902270 31 H 5.079080 6.466472 7.624157 8.039174 9.368281 32 H 5.170764 6.598036 7.599668 7.729571 9.041973 33 O 2.871106 2.213799 2.967438 3.811730 5.023670 34 H 3.455558 2.427990 2.761565 3.603315 4.626290 11 12 13 14 15 11 C 0.000000 12 C 1.403474 0.000000 13 C 2.431153 1.403732 0.000000 14 C 2.793703 2.406288 1.374207 0.000000 15 H 3.873516 3.379742 2.118841 1.080138 0.000000 16 H 3.405509 2.150614 1.080688 2.137519 2.446543 17 N 2.446661 1.422068 2.447493 3.703819 4.564493 18 O 2.732652 2.301037 3.571210 4.705685 5.652312 19 O 3.570736 2.301840 2.734761 4.107795 4.750469 20 H 1.080532 2.152824 3.407149 3.874124 4.953842 21 H 2.123823 3.379556 3.865796 3.405045 4.308351 22 H 3.968683 4.777952 4.557167 3.434677 3.809459 23 H 5.816164 6.242783 5.535046 4.170488 3.913785 24 C 5.391915 5.313574 4.383519 3.323401 2.903337 25 C 6.409625 6.118919 5.096953 4.256133 3.691207 26 H 6.644826 6.334689 5.441605 4.795542 4.388252 27 H 4.765243 4.867500 4.189627 3.225170 3.165345 28 H 7.027351 6.860859 5.674733 4.458589 3.562282 29 H 8.430022 7.983573 6.665905 5.709489 4.691183 30 H 10.387703 9.752201 8.519635 7.924159 7.055202 31 H 10.053304 9.577101 8.311379 7.473019 6.538956 32 H 9.528247 8.831568 7.501710 6.881152 5.905547 33 O 6.077198 6.182904 5.258188 4.008671 3.485582 34 H 5.709967 5.972710 5.228906 4.031431 3.748970 16 17 18 19 20 16 H 0.000000 17 N 2.660635 0.000000 18 O 3.898576 1.245777 0.000000 19 O 2.424629 1.245697 2.177225 0.000000 20 H 4.292374 2.663430 2.427042 3.900588 0.000000 21 H 4.946092 4.567979 4.757867 5.653599 2.456244 22 H 5.519167 6.172133 6.693291 7.015583 4.645866 23 H 6.238307 7.658313 8.416330 8.249385 6.671510 24 C 4.793973 6.527448 7.427161 6.864520 6.348257 25 C 5.257792 7.174705 8.129743 7.324053 7.362329 26 H 5.569716 7.269559 8.154450 7.406511 7.521093 27 H 4.766591 6.083185 6.852573 6.573897 5.632913 28 H 5.894830 8.111905 9.159747 8.275994 8.065699 29 H 6.574182 9.051331 10.186874 8.966992 9.495869 30 H 8.205275 10.540609 11.636435 10.259721 11.381687 31 H 8.151114 10.550202 11.654007 10.407338 11.081315 32 H 7.136014 9.650938 10.816668 9.328145 10.571726 33 O 5.733221 7.498377 8.409355 7.867331 7.019571 34 H 5.821444 7.292148 8.107726 7.768781 6.573241 21 22 23 24 25 21 H 0.000000 22 H 2.343087 0.000000 23 H 4.561077 2.323514 0.000000 24 C 5.079604 4.008439 3.185996 0.000000 25 C 6.348871 5.393184 4.386239 1.385118 0.000000 26 H 6.705747 6.031741 5.255152 2.151093 1.083490 27 H 4.367104 3.629433 3.381769 1.083045 2.132978 28 H 6.555366 4.724672 2.924811 3.368197 3.852474 29 H 8.310066 6.753575 4.972410 3.857735 3.398456 30 H 10.596065 9.461931 7.915733 5.624725 4.358575 31 H 9.965520 8.508933 6.688748 4.991416 3.983173 32 H 9.794599 8.597469 7.062216 5.082627 4.060060 33 O 5.331942 3.425046 2.313036 4.238634 5.234032 34 H 4.817517 2.971810 2.477408 4.733973 5.863759 26 27 28 29 30 26 H 0.000000 27 H 2.465497 0.000000 28 H 4.935955 4.266426 0.000000 29 H 4.291272 4.940750 2.465616 0.000000 30 H 4.427809 6.490425 5.974780 3.627811 0.000000 31 H 4.419651 5.973198 4.659181 2.342630 1.780501 32 H 4.491474 6.072298 4.717360 2.346189 1.779876 33 O 6.254426 4.732732 2.190147 4.630871 8.082654 34 H 6.830804 5.040459 3.138485 5.572029 8.970493 31 32 33 34 31 H 0.000000 32 H 1.785826 0.000000 33 O 6.834915 6.792454 0.000000 34 H 7.757660 7.698891 0.964795 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.439855 -2.325291 0.400642 2 8 0 4.331726 -2.182170 -0.487712 3 6 0 3.541486 -1.075029 -0.362939 4 6 0 3.683165 -0.107913 0.632646 5 6 0 2.819826 0.985573 0.665146 6 6 0 1.796722 1.140982 -0.271714 7 6 0 0.938793 2.354622 -0.329256 8 6 0 -0.412155 2.362245 -0.609169 9 6 0 -1.386093 1.346510 -0.357817 10 6 0 -2.689048 1.489100 -0.912471 11 6 0 -3.679006 0.559996 -0.705422 12 6 0 -3.418320 -0.560408 0.098615 13 6 0 -2.156929 -0.719124 0.693733 14 6 0 -1.168553 0.208782 0.468908 15 1 0 -0.210774 0.078264 0.950906 16 1 0 -1.976120 -1.572120 1.332163 17 7 0 -4.437144 -1.527024 0.322061 18 8 0 -5.525202 -1.407687 -0.272791 19 8 0 -4.217181 -2.469584 1.106254 20 1 0 -4.656423 0.682032 -1.149622 21 1 0 -2.899837 2.356958 -1.526670 22 1 0 -0.813829 3.289416 -1.007871 23 1 0 1.471055 3.260108 -0.586959 24 6 0 1.668731 0.152452 -1.260728 25 6 0 2.524136 -0.935799 -1.311163 26 1 0 2.420344 -1.686623 -2.085399 27 1 0 0.893292 0.247601 -2.010812 28 1 0 2.908151 1.726325 1.446949 29 1 0 4.452011 -0.195200 1.387784 30 1 0 5.963303 -3.223160 0.080700 31 1 0 6.112881 -1.467032 0.333332 32 1 0 5.105186 -2.448163 1.433835 33 8 0 1.260684 3.144598 1.713593 34 1 0 0.474889 3.699309 1.638419 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5258935 0.1609657 0.1353894 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1423.6712956261 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.35D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.37D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000284 -0.000024 0.000164 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 20703387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 487. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1791 751. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 688. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2094 458. Error on total polarization charges = 0.02541 SCF Done: E(RB3LYP) = -935.941327028 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 0.000162390 -0.000031983 -0.000340794 2 8 -0.000333459 0.000061452 0.000713425 3 6 0.000233718 -0.000039370 -0.000503245 4 6 -0.000049156 -0.000001210 0.000010234 5 6 -0.000155514 -0.000307299 0.000018071 6 6 -0.000335433 0.001885542 -0.000471452 7 6 0.000123562 -0.001113050 -0.000294908 8 6 -0.000109418 -0.000024036 -0.000078262 9 6 0.000725333 0.000134232 0.000153610 10 6 -0.000007340 0.000046832 0.000013480 11 6 -0.000159678 -0.000220057 0.000055322 12 6 -0.000056159 -0.000021686 0.000045619 13 6 0.000161086 0.000131586 -0.000087565 14 6 0.000088913 -0.000342768 0.000010276 15 1 -0.000006340 -0.000193597 0.000057476 16 1 0.000059761 0.000076534 -0.000025753 17 7 0.000018518 0.000006672 -0.000008266 18 8 0.000307193 0.000313559 -0.000101739 19 8 -0.000295311 -0.000298315 0.000092874 20 1 0.000003602 0.000008390 -0.000004352 21 1 -0.000011370 -0.000012276 0.000005286 22 1 0.000031712 0.000073485 -0.000036431 23 1 0.000044386 -0.000184684 0.000119893 24 6 -0.000085497 0.000056160 0.000256754 25 6 0.000038311 -0.000034641 -0.000110676 26 1 0.000024312 -0.000012013 -0.000061911 27 1 -0.000051932 0.000001666 0.000077516 28 1 -0.000321161 -0.000041655 0.000374678 29 1 -0.000029373 0.000011210 0.000050740 30 1 0.000044133 -0.000010824 -0.000112216 31 1 -0.000090930 -0.000063861 0.000025987 32 1 0.000051618 0.000084579 0.000063674 33 8 -0.000070222 0.000037618 0.000262484 34 1 0.000049745 0.000023806 -0.000169828 ------------------------------------------------------------------- Cartesian Forces: Max 0.001885542 RMS 0.000284870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002358013 RMS 0.000355624 Search for a saddle point. Step number 47 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 24 25 28 34 35 36 37 38 39 40 41 42 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 --- -0.01328 0.00213 0.00285 0.00445 0.00829 Eigenvalues --- 0.01256 0.01277 0.01380 0.01512 0.01692 Eigenvalues --- 0.01741 0.01755 0.01800 0.01824 0.01995 Eigenvalues --- 0.02076 0.02225 0.02312 0.02333 0.02459 Eigenvalues --- 0.02540 0.02609 0.02735 0.02823 0.02940 Eigenvalues --- 0.03074 0.03315 0.03894 0.06256 0.07125 Eigenvalues --- 0.08520 0.08557 0.09709 0.10867 0.10913 Eigenvalues --- 0.11047 0.11251 0.11360 0.11566 0.11782 Eigenvalues --- 0.12167 0.12437 0.12566 0.12759 0.14704 Eigenvalues --- 0.17300 0.17599 0.17691 0.18272 0.18549 Eigenvalues --- 0.18921 0.19147 0.19720 0.19987 0.21880 Eigenvalues --- 0.21979 0.23319 0.24835 0.25722 0.27139 Eigenvalues --- 0.27973 0.31598 0.32098 0.32327 0.32882 Eigenvalues --- 0.33058 0.33836 0.34170 0.34760 0.35197 Eigenvalues --- 0.35330 0.35469 0.35527 0.35592 0.35866 Eigenvalues --- 0.36156 0.36517 0.36656 0.37169 0.38598 Eigenvalues --- 0.39298 0.40310 0.40752 0.42787 0.43695 Eigenvalues --- 0.44129 0.44761 0.46093 0.46390 0.48496 Eigenvalues --- 0.48582 0.51854 0.51883 0.52131 0.64430 Eigenvalues --- 2.32404 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D26 D36 1 -0.79570 -0.24723 0.20413 0.17377 0.16460 D41 D32 D35 D40 D37 1 -0.15897 0.15748 -0.12606 -0.12590 0.12586 RFO step: Lambda0=5.184641919D-09 Lambda=-3.97536200D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02290782 RMS(Int)= 0.00017248 Iteration 2 RMS(Cart)= 0.00023092 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69749 -0.00000 0.00000 -0.00010 -0.00010 2.69739 R2 2.05497 -0.00000 0.00000 -0.00000 -0.00000 2.05496 R3 2.06500 0.00000 0.00000 0.00002 0.00002 2.06502 R4 2.06542 0.00000 0.00000 0.00004 0.00004 2.06546 R5 2.58127 -0.00000 0.00000 0.00016 0.00016 2.58142 R6 2.63654 -0.00007 0.00000 -0.00033 -0.00033 2.63621 R7 2.64124 -0.00007 0.00000 0.00016 0.00016 2.64139 R8 2.63352 0.00005 0.00000 0.00045 0.00045 2.63398 R9 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R10 2.63791 -0.00001 0.00000 -0.00082 -0.00082 2.63709 R11 2.04207 -0.00015 0.00000 -0.00023 -0.00023 2.04184 R12 2.81073 0.00038 0.00000 0.00105 0.00105 2.81178 R13 2.65352 0.00006 0.00000 0.00028 0.00028 2.65379 R14 2.60719 0.00081 0.00000 -0.00044 -0.00044 2.60674 R15 2.04372 -0.00006 0.00000 0.00022 0.00022 2.04393 R16 4.18347 -0.00012 0.00000 0.00421 0.00421 4.18768 R17 2.70135 0.00036 0.00000 0.00022 0.00022 2.70157 R18 2.05272 -0.00000 0.00000 0.00008 0.00008 2.05281 R19 2.68957 0.00004 0.00000 -0.00026 -0.00026 2.68931 R20 2.68927 -0.00001 0.00000 -0.00037 -0.00037 2.68890 R21 2.59528 0.00001 0.00000 0.00005 0.00005 2.59532 R22 2.04828 -0.00000 0.00000 -0.00001 -0.00001 2.04827 R23 2.65218 -0.00008 0.00000 -0.00001 -0.00001 2.65217 R24 2.04191 -0.00000 0.00000 -0.00003 -0.00003 2.04188 R25 2.65267 -0.00006 0.00000 -0.00008 -0.00008 2.65259 R26 2.68732 0.00002 0.00000 0.00038 0.00038 2.68770 R27 2.59688 0.00005 0.00000 0.00011 0.00011 2.59698 R28 2.04220 0.00000 0.00000 -0.00003 -0.00003 2.04217 R29 2.04117 -0.00012 0.00000 -0.00011 -0.00011 2.04105 R30 2.35418 0.00001 0.00000 -0.00015 -0.00015 2.35403 R31 2.35403 0.00000 0.00000 -0.00015 -0.00015 2.35387 R32 4.37101 0.00018 0.00000 0.00480 0.00480 4.37580 R33 2.61749 0.00000 0.00000 -0.00006 -0.00006 2.61744 R34 2.04666 0.00000 0.00000 0.00012 0.00012 2.04678 R35 2.04750 0.00000 0.00000 0.00001 0.00001 2.04751 R36 1.82320 -0.00000 0.00000 0.00007 0.00007 1.82327 A1 1.84768 -0.00000 0.00000 0.00001 0.00001 1.84769 A2 1.94018 0.00001 0.00000 0.00013 0.00013 1.94032 A3 1.94107 -0.00000 0.00000 -0.00006 -0.00006 1.94101 A4 1.91124 -0.00000 0.00000 -0.00006 -0.00006 1.91118 A5 1.90995 0.00000 0.00000 0.00004 0.00004 1.90999 A6 1.91252 -0.00000 0.00000 -0.00007 -0.00007 1.91245 A7 2.06409 0.00000 0.00000 -0.00008 -0.00008 2.06401 A8 2.17520 0.00004 0.00000 0.00017 0.00017 2.17537 A9 2.02625 0.00002 0.00000 -0.00010 -0.00010 2.02615 A10 2.08171 -0.00006 0.00000 -0.00006 -0.00006 2.08165 A11 2.09166 0.00002 0.00000 0.00018 0.00018 2.09184 A12 2.11138 -0.00001 0.00000 0.00005 0.00005 2.11143 A13 2.08013 -0.00001 0.00000 -0.00023 -0.00023 2.07990 A14 2.12439 0.00012 0.00000 -0.00017 -0.00017 2.12423 A15 2.09914 -0.00015 0.00000 0.00041 0.00041 2.09956 A16 2.05912 0.00003 0.00000 -0.00018 -0.00018 2.05894 A17 2.14071 0.00082 0.00000 0.00341 0.00341 2.14412 A18 2.05007 -0.00024 0.00000 0.00017 0.00017 2.05024 A19 2.08818 -0.00059 0.00000 -0.00324 -0.00324 2.08493 A20 2.18604 0.00178 0.00000 0.00054 0.00054 2.18659 A21 1.99162 -0.00062 0.00000 0.00079 0.00078 1.99240 A22 1.74325 -0.00084 0.00000 -0.00185 -0.00185 1.74140 A23 2.01412 -0.00099 0.00000 -0.00141 -0.00140 2.01271 A24 1.90458 -0.00011 0.00000 0.00150 0.00150 1.90608 A25 2.24918 0.00236 0.00000 0.00146 0.00146 2.25065 A26 2.02780 -0.00122 0.00000 -0.00088 -0.00088 2.02693 A27 2.00325 -0.00113 0.00000 -0.00058 -0.00058 2.00267 A28 2.07603 -0.00058 0.00000 -0.00039 -0.00039 2.07564 A29 2.17252 0.00078 0.00000 0.00001 0.00001 2.17254 A30 2.03357 -0.00020 0.00000 0.00046 0.00045 2.03402 A31 2.13338 0.00013 0.00000 -0.00026 -0.00026 2.13311 A32 2.07040 -0.00007 0.00000 0.00009 0.00009 2.07049 A33 2.07936 -0.00006 0.00000 0.00018 0.00018 2.07954 A34 2.08581 -0.00000 0.00000 -0.00003 -0.00003 2.08578 A35 2.11024 0.00000 0.00000 0.00003 0.00003 2.11027 A36 2.08712 0.00000 0.00000 0.00000 0.00000 2.08713 A37 2.09445 -0.00004 0.00000 0.00020 0.00020 2.09465 A38 2.09390 0.00002 0.00000 -0.00010 -0.00010 2.09380 A39 2.09476 0.00002 0.00000 -0.00009 -0.00009 2.09468 A40 2.09508 0.00001 0.00000 -0.00017 -0.00017 2.09491 A41 2.08294 -0.00001 0.00000 0.00011 0.00011 2.08305 A42 2.10515 -0.00001 0.00000 0.00006 0.00006 2.10520 A43 2.12342 0.00010 0.00000 -0.00012 -0.00012 2.12330 A44 2.08447 -0.00004 0.00000 -0.00064 -0.00064 2.08383 A45 2.07506 -0.00007 0.00000 0.00077 0.00077 2.07583 A46 2.07784 0.00001 0.00000 0.00005 0.00005 2.07789 A47 2.07913 -0.00001 0.00000 -0.00006 -0.00006 2.07907 A48 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622 A49 2.12053 0.00015 0.00000 -0.00000 -0.00000 2.12053 A50 2.08428 -0.00007 0.00000 -0.00011 -0.00011 2.08417 A51 2.07827 -0.00009 0.00000 0.00014 0.00014 2.07841 A52 2.09795 -0.00000 0.00000 -0.00012 -0.00012 2.09784 A53 2.07771 0.00000 0.00000 0.00008 0.00008 2.07779 A54 2.10750 0.00000 0.00000 0.00004 0.00004 2.10754 A55 1.58564 0.00009 0.00000 0.00162 0.00159 1.58723 A56 1.53866 0.00006 0.00000 -0.01675 -0.01672 1.52194 D1 -3.07136 -0.00022 0.00000 -0.00302 -0.00302 -3.07438 D2 -0.99734 -0.00022 0.00000 -0.00301 -0.00301 -1.00035 D3 1.13886 -0.00022 0.00000 -0.00304 -0.00304 1.13582 D4 -0.07835 0.00032 0.00000 0.00477 0.00477 -0.07358 D5 3.06994 0.00024 0.00000 0.00467 0.00467 3.07461 D6 3.14040 0.00001 0.00000 0.00098 0.00099 3.14139 D7 -0.00763 0.00007 0.00000 0.00163 0.00162 -0.00601 D8 -0.00809 0.00010 0.00000 0.00108 0.00109 -0.00701 D9 3.12706 0.00015 0.00000 0.00173 0.00172 3.12878 D10 3.13645 0.00000 0.00000 -0.00146 -0.00146 3.13500 D11 -0.01120 0.00003 0.00000 -0.00018 -0.00019 -0.01139 D12 0.00118 -0.00007 0.00000 -0.00155 -0.00155 -0.00037 D13 3.13671 -0.00005 0.00000 -0.00028 -0.00028 3.13644 D14 0.00998 0.00004 0.00000 0.00070 0.00070 0.01068 D15 3.11592 0.00018 0.00000 0.00286 0.00286 3.11878 D16 -3.12528 -0.00001 0.00000 0.00007 0.00007 -3.12521 D17 -0.01934 0.00013 0.00000 0.00223 0.00223 -0.01711 D18 -3.04716 -0.00006 0.00000 -0.00573 -0.00574 -3.05290 D19 -0.00464 -0.00019 0.00000 -0.00196 -0.00196 -0.00660 D20 0.12930 -0.00019 0.00000 -0.00786 -0.00786 0.12143 D21 -3.11137 -0.00032 0.00000 -0.00408 -0.00408 -3.11545 D22 -2.48128 -0.00031 0.00000 0.02609 0.02609 -2.45519 D23 1.12984 -0.00038 0.00000 0.02665 0.02665 1.15649 D24 -0.35149 -0.00010 0.00000 0.02678 0.02678 -0.32471 D25 0.76147 -0.00020 0.00000 0.02204 0.02204 0.78352 D26 -1.91059 -0.00027 0.00000 0.02260 0.02260 -1.88799 D27 2.89127 0.00001 0.00000 0.02272 0.02272 2.91399 D28 -0.00244 0.00021 0.00000 0.00148 0.00148 -0.00096 D29 -3.12875 0.00011 0.00000 -0.00044 -0.00044 -3.12919 D30 3.04318 0.00017 0.00000 0.00553 0.00552 3.04870 D31 -0.08313 0.00007 0.00000 0.00361 0.00360 -0.07953 D32 0.50715 -0.00036 0.00000 -0.00508 -0.00508 0.50207 D33 -2.72206 -0.00033 0.00000 -0.00495 -0.00495 -2.72701 D34 -3.10927 -0.00020 0.00000 -0.00511 -0.00511 -3.11439 D35 -0.05529 -0.00016 0.00000 -0.00499 -0.00499 -0.06028 D36 -1.55009 -0.00041 0.00000 -0.00429 -0.00429 -1.55439 D37 1.50389 -0.00037 0.00000 -0.00417 -0.00417 1.49972 D38 -2.83593 -0.00059 0.00000 -0.03859 -0.03858 -2.87452 D39 -0.51673 0.00095 0.00000 -0.03827 -0.03827 -0.55500 D40 -2.97879 -0.00029 0.00000 -0.00618 -0.00618 -2.98497 D41 0.21404 -0.00042 0.00000 -0.00812 -0.00812 0.20592 D42 0.24939 -0.00031 0.00000 -0.00628 -0.00628 0.24310 D43 -2.84096 -0.00045 0.00000 -0.00823 -0.00823 -2.84919 D44 -3.13249 -0.00007 0.00000 0.00028 0.00028 -3.13220 D45 0.02003 -0.00010 0.00000 -0.00030 -0.00030 0.01973 D46 -0.03810 0.00008 0.00000 0.00206 0.00206 -0.03603 D47 3.11442 0.00006 0.00000 0.00148 0.00148 3.11590 D48 3.11699 0.00009 0.00000 0.00139 0.00139 3.11838 D49 -0.00128 0.00000 0.00000 0.00073 0.00073 -0.00055 D50 0.02550 -0.00003 0.00000 -0.00049 -0.00049 0.02502 D51 -3.09276 -0.00012 0.00000 -0.00115 -0.00115 -3.09391 D52 0.02117 -0.00008 0.00000 -0.00202 -0.00202 0.01915 D53 -3.12484 -0.00003 0.00000 -0.00115 -0.00115 -3.12599 D54 -3.13140 -0.00005 0.00000 -0.00144 -0.00144 -3.13283 D55 0.00578 -0.00001 0.00000 -0.00056 -0.00056 0.00521 D56 0.00963 0.00002 0.00000 0.00036 0.00036 0.00999 D57 3.13910 0.00003 0.00000 0.00059 0.00059 3.13969 D58 -3.12760 -0.00002 0.00000 -0.00050 -0.00050 -3.12810 D59 0.00187 -0.00001 0.00000 -0.00027 -0.00027 0.00160 D60 -0.02178 0.00002 0.00000 0.00117 0.00117 -0.02061 D61 3.11322 -0.00001 0.00000 0.00015 0.00015 3.11337 D62 3.13194 0.00002 0.00000 0.00094 0.00094 3.13288 D63 -0.01625 -0.00002 0.00000 -0.00008 -0.00008 -0.01633 D64 0.08027 -0.00045 0.00000 -0.02030 -0.02030 0.05997 D65 -3.06186 -0.00046 0.00000 -0.02026 -0.02026 -3.08213 D66 -3.07345 -0.00045 0.00000 -0.02006 -0.02006 -3.09351 D67 0.06761 -0.00046 0.00000 -0.02003 -0.02003 0.04758 D68 0.00341 -0.00002 0.00000 -0.00108 -0.00108 0.00233 D69 3.12180 0.00007 0.00000 -0.00043 -0.00043 3.12136 D70 -3.13150 0.00002 0.00000 -0.00005 -0.00005 -3.13155 D71 -0.01312 0.00011 0.00000 0.00059 0.00059 -0.01252 D72 1.66473 0.00009 0.00000 0.03595 0.03597 1.70070 D73 0.00416 -0.00009 0.00000 0.00025 0.00025 0.00440 D74 -3.13127 -0.00011 0.00000 -0.00105 -0.00105 -3.13231 D75 3.13052 0.00002 0.00000 0.00216 0.00216 3.13267 D76 -0.00491 -0.00001 0.00000 0.00087 0.00086 -0.00404 Item Value Threshold Converged? Maximum Force 0.002358 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.089385 0.001800 NO RMS Displacement 0.022887 0.001200 NO Predicted change in Energy=-2.008414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059626 0.201133 0.896071 2 8 0 -0.166474 -0.776843 1.428331 3 6 0 1.022005 -0.351321 1.950336 4 6 0 1.470256 0.969533 1.928108 5 6 0 2.703073 1.293445 2.492054 6 6 0 3.520297 0.324148 3.075147 7 6 0 4.787730 0.655246 3.780784 8 6 0 5.953347 -0.079200 3.711850 9 6 0 6.436760 -0.899983 2.645822 10 6 0 7.578030 -1.719680 2.871385 11 6 0 8.105693 -2.525624 1.892500 12 6 0 7.523277 -2.533977 0.615612 13 6 0 6.417299 -1.713728 0.342947 14 6 0 5.888986 -0.920124 1.332735 15 1 0 5.049808 -0.281759 1.098555 16 1 0 5.993634 -1.709007 -0.651205 17 7 0 8.063210 -3.363137 -0.406063 18 8 0 9.011831 -4.122185 -0.130877 19 8 0 7.574547 -3.310867 -1.550629 20 1 0 8.964562 -3.150438 2.091160 21 1 0 8.037419 -1.711608 3.853083 22 1 0 6.639248 0.032309 4.546806 23 1 0 4.652117 1.223377 4.691114 24 6 0 3.051419 -0.999573 3.082162 25 6 0 1.824785 -1.335710 2.533662 26 1 0 1.470991 -2.359628 2.553278 27 1 0 3.655119 -1.775327 3.537001 28 1 0 3.066734 2.310401 2.460149 29 1 0 0.877081 1.750903 1.473593 30 1 0 -1.955627 -0.341842 0.604717 31 1 0 -1.316164 0.951869 1.647541 32 1 0 -0.630851 0.692556 0.018981 33 8 0 5.154072 2.682736 2.964787 34 1 0 6.067740 2.659395 3.273926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427396 0.000000 3 C 2.397889 1.366031 0.000000 4 C 2.838282 2.445095 1.395020 0.000000 5 C 4.230628 3.694847 2.413443 1.393840 0.000000 6 C 5.073382 4.185268 2.821865 2.436163 1.395490 7 C 6.536005 5.668249 4.306321 3.812718 2.532572 8 C 7.562340 6.569122 5.243578 4.937579 3.733141 9 C 7.776239 6.715664 5.486739 5.355032 4.333035 10 C 9.066448 7.934020 6.760340 6.739921 5.743520 11 C 9.614112 8.467729 7.410100 7.499762 6.643272 12 C 9.012531 7.929710 6.986560 7.115919 6.434638 13 C 7.738026 6.738091 5.792154 5.846868 5.239965 14 C 7.052028 6.057908 4.938873 4.842566 4.048944 15 H 6.131833 5.250091 4.117471 3.881635 3.151234 16 H 7.469348 6.568129 5.773077 5.855628 5.451842 17 N 9.880573 8.819388 8.012629 8.227237 7.669023 18 O 11.008176 9.892609 9.076793 9.329543 8.718328 19 O 9.636878 8.672882 7.996966 8.227139 7.827786 20 H 10.636993 9.457754 8.422535 8.553676 7.688632 21 H 9.754933 8.605641 7.395056 7.349944 6.272001 22 H 8.522268 7.529772 6.200182 5.869792 4.615837 23 H 6.933350 6.153491 4.813445 4.221715 2.939311 24 C 4.808469 3.624858 2.412422 2.776562 2.393221 25 C 3.655601 2.345038 1.397765 2.409675 2.772288 26 H 3.963314 2.540080 2.144393 3.387352 3.855738 27 H 5.754105 4.477502 3.388006 3.859588 3.378709 28 H 4.891033 4.587958 3.394936 2.151682 1.080494 29 H 2.546793 2.735060 2.160471 1.081193 2.140275 30 H 1.087440 2.017086 3.267579 3.899711 5.285801 31 H 1.092760 2.087651 2.693886 2.800565 4.121182 32 H 1.092992 2.088312 2.748044 2.852391 4.194306 33 O 7.003427 6.529746 5.225762 4.192883 2.856747 34 H 7.905479 7.353868 6.022935 5.079736 3.714583 6 7 8 9 10 6 C 0.000000 7 C 1.487930 0.000000 8 C 2.547118 1.379429 0.000000 9 C 3.191954 2.534990 1.429612 0.000000 10 C 4.547960 3.775321 2.457061 1.423123 0.000000 11 C 5.526817 4.969148 3.731973 2.448579 1.373386 12 C 5.499276 5.260482 4.251741 2.823510 2.398873 13 C 4.473307 4.481769 3.773121 2.442497 2.782145 14 C 3.192945 3.112474 2.524180 1.422905 2.420661 15 H 2.571662 2.853247 2.772495 2.167919 3.406236 16 H 4.912922 5.165889 4.657697 3.423633 3.862520 17 N 6.808300 6.663772 5.673885 4.245759 3.698380 18 O 7.759214 7.481174 6.361337 4.972286 4.103826 19 O 7.144794 7.205579 6.384799 4.971632 4.699585 20 H 6.533069 5.897795 4.596363 3.429574 2.139694 21 H 5.015363 4.020908 2.651048 2.162943 1.083898 22 H 3.461041 2.098324 1.086300 2.126949 2.599579 23 H 2.168174 1.081603 2.085393 3.446278 4.531442 24 C 1.404327 2.498254 3.108823 3.414798 4.588376 25 C 2.433741 3.781304 4.473474 4.633870 5.775925 26 H 3.416819 4.647256 5.160829 5.176677 6.148711 27 H 2.153899 2.692568 2.861691 3.049255 3.979368 28 H 2.128178 2.728634 3.950884 4.658123 6.063205 29 H 3.403997 4.670842 5.841879 6.269876 7.674730 30 H 6.044197 7.520269 8.501478 8.655044 9.895799 31 H 5.081678 6.472730 7.626943 8.033290 9.367051 32 H 5.167969 6.596481 7.588448 7.706335 9.018914 33 O 2.871295 2.216027 2.970730 3.818757 5.026486 34 H 3.461554 2.431449 2.775745 3.633161 4.649656 11 12 13 14 15 11 C 0.000000 12 C 1.403468 0.000000 13 C 2.431248 1.403688 0.000000 14 C 2.793700 2.406179 1.374265 0.000000 15 H 3.873463 3.379906 2.119318 1.080078 0.000000 16 H 3.405598 2.150630 1.080672 2.137593 2.447345 17 N 2.446758 1.422270 2.447568 3.703914 4.565014 18 O 2.732059 2.301183 3.571662 4.706115 5.653140 19 O 3.571255 2.301909 2.734174 4.107378 4.750576 20 H 1.080515 2.152805 3.407189 3.874103 4.953774 21 H 2.123952 3.379624 3.865986 3.405050 4.307866 22 H 3.967219 4.777198 4.557449 3.435153 3.809908 23 H 5.815019 6.242675 5.536155 4.171709 3.915364 24 C 5.412007 5.332521 4.398007 3.334455 2.905773 25 C 6.424701 6.130870 5.102285 4.258246 3.683900 26 H 6.669592 6.357288 5.456071 4.804224 4.386535 27 H 4.803638 4.906395 4.223200 3.252740 3.181497 28 H 7.007173 6.836014 5.648225 4.435364 3.536356 29 H 8.409340 7.954134 6.631444 5.680970 4.656611 30 H 10.375811 9.729090 8.488609 7.899517 7.023077 31 H 10.046112 9.557809 8.283346 7.451016 6.507598 32 H 9.497050 8.789555 7.454634 6.843607 5.863843 33 O 6.081849 6.192403 5.272446 4.022971 3.504558 34 H 5.739862 6.013013 5.276081 4.075921 3.797211 16 17 18 19 20 16 H 0.000000 17 N 2.660712 0.000000 18 O 3.899191 1.245698 0.000000 19 O 2.423677 1.245615 2.177090 0.000000 20 H 4.292401 2.663418 2.425690 3.901347 0.000000 21 H 4.946279 4.568210 4.757342 5.654378 2.456461 22 H 5.519811 6.171518 6.691015 7.016433 4.644045 23 H 6.240105 7.658517 8.416278 8.249808 6.669873 24 C 4.806033 6.547687 7.456597 6.874847 6.369739 25 C 5.259470 7.188211 8.155847 7.324100 7.380072 26 H 5.580888 7.295347 8.196070 7.416219 7.549340 27 H 4.797303 6.123737 6.903291 6.603316 5.671999 28 H 5.865398 8.085108 9.134317 8.246537 8.046197 29 H 6.531833 9.018146 10.160789 8.923199 9.476913 30 H 8.163162 10.513182 11.623994 10.211995 11.373137 31 H 8.111574 10.526596 11.643723 10.365517 11.077863 32 H 7.078167 9.602916 10.778938 9.263888 10.542034 33 O 5.750449 7.508548 8.412633 7.884856 7.022035 34 H 5.873250 7.334514 8.139421 7.822456 6.598838 21 22 23 24 25 21 H 0.000000 22 H 2.340379 0.000000 23 H 4.558147 2.321241 0.000000 24 C 5.095244 4.010298 3.176864 0.000000 25 C 6.362310 5.394746 4.381476 1.385089 0.000000 26 H 6.725132 6.033771 5.246697 2.151097 1.083495 27 H 4.394146 3.632119 3.364255 1.083110 2.133090 28 H 6.544045 4.722997 2.944871 3.367946 3.852528 29 H 8.301891 6.752835 4.988148 3.857506 3.398392 30 H 10.596655 9.463189 7.925328 5.625020 4.358913 31 H 9.972363 8.517037 6.705030 4.994201 3.985448 32 H 9.778509 8.590196 7.072506 5.079910 4.058033 33 O 5.330386 3.425391 2.315576 4.241972 5.236213 34 H 4.829153 2.974631 2.464662 4.745841 5.874651 26 27 28 29 30 26 H 0.000000 27 H 2.465670 0.000000 28 H 4.936014 4.266027 0.000000 29 H 4.291260 4.940591 2.465951 0.000000 30 H 4.428325 6.491043 5.975043 3.627501 0.000000 31 H 4.422059 5.976730 4.660014 2.340734 1.780473 32 H 4.489569 6.069303 4.716870 2.347307 1.779915 33 O 6.257784 4.737997 2.179512 4.624351 8.078727 34 H 6.843977 5.055364 3.128908 5.568617 8.972543 31 32 33 34 31 H 0.000000 32 H 1.785807 0.000000 33 O 6.826052 6.789987 0.000000 34 H 7.751310 7.702872 0.964832 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.414838 -2.343736 0.413988 2 8 0 4.325919 -2.180965 -0.494427 3 6 0 3.538011 -1.072296 -0.367567 4 6 0 3.666645 -0.119529 0.643259 5 6 0 2.806286 0.976566 0.677156 6 6 0 1.798675 1.147769 -0.273002 7 6 0 0.938032 2.360324 -0.327215 8 6 0 -0.413711 2.366306 -0.602134 9 6 0 -1.385969 1.348143 -0.353439 10 6 0 -2.692724 1.496692 -0.897132 11 6 0 -3.681465 0.565916 -0.691611 12 6 0 -3.414435 -0.563392 0.097744 13 6 0 -2.148217 -0.729342 0.680404 14 6 0 -1.161745 0.201390 0.458559 15 1 0 -0.199868 0.066098 0.930850 16 1 0 -1.962399 -1.589497 1.307664 17 7 0 -4.431897 -1.532270 0.318879 18 8 0 -5.532289 -1.394235 -0.248436 19 8 0 -4.198245 -2.495265 1.073601 20 1 0 -4.662419 0.692953 -1.126472 21 1 0 -2.907734 2.370762 -1.500960 22 1 0 -0.818083 3.295036 -0.994550 23 1 0 1.466958 3.267263 -0.587145 24 6 0 1.684337 0.174186 -1.278585 25 6 0 2.537257 -0.915894 -1.330778 26 1 0 2.443650 -1.655467 -2.117054 27 1 0 0.920592 0.281987 -2.038979 28 1 0 2.885858 1.707677 1.468744 29 1 0 4.423316 -0.219386 1.409062 30 1 0 5.939114 -3.240381 0.091981 31 1 0 6.094474 -1.489039 0.372602 32 1 0 5.058444 -2.478945 1.438358 33 8 0 1.269858 3.148923 1.716991 34 1 0 0.504524 3.730544 1.634037 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5236624 0.1614145 0.1355360 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1423.6803706243 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.36D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.28D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.002103 0.000068 0.000161 Ang= -0.24 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= 20750700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 495. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1578 1410. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 495. Iteration 1 A^-1*A deviation from orthogonality is 9.92D-15 for 2280 2255. Error on total polarization charges = 0.02542 SCF Done: E(RB3LYP) = -935.941347539 A.U. after 13 cycles NFock= 13 Conv=0.44D-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 0.000158514 -0.000036957 -0.000329822 2 8 -0.000336500 0.000077001 0.000707113 3 6 0.000243747 -0.000078787 -0.000488543 4 6 -0.000056177 0.000002552 0.000057988 5 6 -0.000247743 -0.000178922 0.000083778 6 6 -0.000140085 0.001450086 -0.000385466 7 6 0.000087648 -0.001060004 -0.000122011 8 6 -0.000141802 0.000086581 0.000021447 9 6 0.000538274 0.000137454 0.000199967 10 6 0.000002648 0.000036926 -0.000034596 11 6 -0.000098608 -0.000148497 0.000020743 12 6 -0.000042229 -0.000029671 0.000045324 13 6 0.000103516 0.000086328 -0.000052321 14 6 0.000100192 -0.000342676 0.000024701 15 1 0.000011714 -0.000181409 -0.000043464 16 1 0.000051499 0.000062100 -0.000026172 17 7 0.000036072 0.000004147 -0.000032666 18 8 0.000216406 0.000244231 -0.000089787 19 8 -0.000226146 -0.000221135 0.000100304 20 1 -0.000002618 -0.000001142 -0.000002824 21 1 -0.000007494 -0.000018284 -0.000002202 22 1 0.000030564 0.000075370 -0.000061183 23 1 -0.000015918 -0.000073976 0.000033626 24 6 -0.000045576 0.000047581 0.000109092 25 6 0.000026989 -0.000023307 -0.000104177 26 1 0.000018094 -0.000010271 -0.000055697 27 1 -0.000049277 0.000005630 0.000062251 28 1 -0.000273698 -0.000016328 0.000263351 29 1 -0.000022204 0.000008422 0.000037870 30 1 0.000041148 -0.000012095 -0.000108930 31 1 -0.000092858 -0.000063855 0.000029529 32 1 0.000049093 0.000085603 0.000066828 33 8 0.000020471 0.000139931 0.000330086 34 1 0.000062344 -0.000052628 -0.000254137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001450086 RMS 0.000239714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002064632 RMS 0.000308395 Search for a saddle point. Step number 48 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 24 25 27 28 30 32 33 34 35 36 37 38 39 40 41 42 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 --- -0.01306 0.00182 0.00233 0.00557 0.00923 Eigenvalues --- 0.01270 0.01272 0.01330 0.01494 0.01675 Eigenvalues --- 0.01731 0.01747 0.01790 0.01815 0.01994 Eigenvalues --- 0.02070 0.02214 0.02307 0.02333 0.02466 Eigenvalues --- 0.02541 0.02609 0.02734 0.02822 0.02950 Eigenvalues --- 0.03079 0.03316 0.03889 0.06261 0.07074 Eigenvalues --- 0.08520 0.08557 0.09703 0.10866 0.10914 Eigenvalues --- 0.11052 0.11251 0.11362 0.11564 0.11782 Eigenvalues --- 0.12199 0.12437 0.12568 0.12759 0.14704 Eigenvalues --- 0.17305 0.17596 0.17694 0.18272 0.18558 Eigenvalues --- 0.18941 0.19153 0.19725 0.19989 0.21880 Eigenvalues --- 0.21979 0.23303 0.24842 0.25732 0.27161 Eigenvalues --- 0.27991 0.31606 0.32099 0.32335 0.32882 Eigenvalues --- 0.33059 0.33836 0.34170 0.34761 0.35198 Eigenvalues --- 0.35328 0.35470 0.35527 0.35591 0.35866 Eigenvalues --- 0.36160 0.36518 0.36658 0.37169 0.38604 Eigenvalues --- 0.39307 0.40312 0.40754 0.42788 0.43695 Eigenvalues --- 0.44127 0.44741 0.46091 0.46369 0.48496 Eigenvalues --- 0.48580 0.51853 0.51883 0.52131 0.64431 Eigenvalues --- 2.21923 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D36 D32 1 0.79932 0.25537 -0.17165 -0.16505 -0.16082 D41 D26 D37 D27 D35 1 0.15096 -0.14551 -0.12464 0.12317 0.12295 RFO step: Lambda0=5.978815112D-08 Lambda=-5.31636551D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02217417 RMS(Int)= 0.00025525 Iteration 2 RMS(Cart)= 0.00029613 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69739 0.00000 0.00000 0.00003 0.00003 2.69741 R2 2.05496 0.00000 0.00000 0.00001 0.00001 2.05498 R3 2.06502 0.00000 0.00000 -0.00005 -0.00005 2.06497 R4 2.06546 -0.00000 0.00000 0.00005 0.00005 2.06551 R5 2.58142 0.00000 0.00000 0.00009 0.00009 2.58151 R6 2.63621 -0.00006 0.00000 -0.00019 -0.00019 2.63601 R7 2.64139 -0.00009 0.00000 -0.00005 -0.00005 2.64135 R8 2.63398 0.00004 0.00000 0.00029 0.00029 2.63427 R9 2.04316 0.00000 0.00000 0.00001 0.00001 2.04317 R10 2.63709 0.00012 0.00000 -0.00026 -0.00026 2.63684 R11 2.04184 -0.00011 0.00000 -0.00011 -0.00011 2.04172 R12 2.81178 0.00034 0.00000 0.00068 0.00068 2.81246 R13 2.65379 0.00005 0.00000 0.00013 0.00013 2.65392 R14 2.60674 0.00060 0.00000 -0.00058 -0.00058 2.60616 R15 2.04393 -0.00005 0.00000 0.00005 0.00005 2.04398 R16 4.18768 -0.00005 0.00000 0.00451 0.00451 4.19219 R17 2.70157 0.00038 0.00000 -0.00019 -0.00019 2.70139 R18 2.05281 -0.00002 0.00000 -0.00002 -0.00002 2.05278 R19 2.68931 0.00007 0.00000 0.00001 0.00001 2.68933 R20 2.68890 0.00007 0.00000 0.00004 0.00004 2.68894 R21 2.59532 0.00002 0.00000 0.00000 0.00000 2.59533 R22 2.04827 -0.00001 0.00000 -0.00002 -0.00002 2.04826 R23 2.65217 -0.00010 0.00000 -0.00004 -0.00004 2.65213 R24 2.04188 -0.00000 0.00000 -0.00003 -0.00003 2.04185 R25 2.65259 -0.00008 0.00000 -0.00001 -0.00001 2.65257 R26 2.68770 0.00001 0.00000 0.00008 0.00008 2.68778 R27 2.59698 0.00003 0.00000 -0.00003 -0.00003 2.59696 R28 2.04217 0.00000 0.00000 -0.00003 -0.00003 2.04215 R29 2.04105 -0.00011 0.00000 0.00007 0.00007 2.04112 R30 2.35403 -0.00000 0.00000 -0.00007 -0.00007 2.35395 R31 2.35387 -0.00001 0.00000 -0.00009 -0.00009 2.35378 R32 4.37580 0.00014 0.00000 0.00385 0.00385 4.37966 R33 2.61744 0.00001 0.00000 0.00002 0.00002 2.61746 R34 2.04678 -0.00001 0.00000 0.00013 0.00013 2.04692 R35 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04750 R36 1.82327 -0.00002 0.00000 -0.00010 -0.00010 1.82317 A1 1.84769 0.00000 0.00000 0.00004 0.00004 1.84773 A2 1.94032 0.00000 0.00000 0.00000 0.00000 1.94032 A3 1.94101 0.00000 0.00000 0.00001 0.00001 1.94102 A4 1.91118 -0.00000 0.00000 0.00003 0.00003 1.91121 A5 1.90999 0.00000 0.00000 -0.00006 -0.00006 1.90993 A6 1.91245 -0.00000 0.00000 -0.00002 -0.00002 1.91243 A7 2.06401 0.00000 0.00000 -0.00003 -0.00003 2.06398 A8 2.17537 0.00003 0.00000 0.00003 0.00003 2.17540 A9 2.02615 0.00002 0.00000 0.00004 0.00004 2.02619 A10 2.08165 -0.00005 0.00000 -0.00008 -0.00008 2.08157 A11 2.09184 0.00004 0.00000 0.00024 0.00024 2.09208 A12 2.11143 -0.00002 0.00000 -0.00006 -0.00006 2.11138 A13 2.07990 -0.00002 0.00000 -0.00018 -0.00018 2.07972 A14 2.12423 0.00009 0.00000 -0.00017 -0.00017 2.12406 A15 2.09956 -0.00015 0.00000 -0.00008 -0.00008 2.09947 A16 2.05894 0.00006 0.00000 0.00027 0.00027 2.05920 A17 2.14412 0.00072 0.00000 0.00296 0.00296 2.14708 A18 2.05024 -0.00025 0.00000 -0.00007 -0.00007 2.05017 A19 2.08493 -0.00048 0.00000 -0.00304 -0.00304 2.08189 A20 2.18659 0.00149 0.00000 0.00199 0.00199 2.18857 A21 1.99240 -0.00054 0.00000 -0.00043 -0.00044 1.99197 A22 1.74140 -0.00056 0.00000 0.00150 0.00150 1.74291 A23 2.01271 -0.00080 0.00000 -0.00098 -0.00098 2.01173 A24 1.90608 -0.00023 0.00000 -0.00306 -0.00306 1.90302 A25 2.25065 0.00206 0.00000 0.00173 0.00173 2.25238 A26 2.02693 -0.00106 0.00000 -0.00136 -0.00136 2.02557 A27 2.00267 -0.00100 0.00000 -0.00035 -0.00035 2.00232 A28 2.07564 -0.00053 0.00000 -0.00046 -0.00046 2.07519 A29 2.17254 0.00081 0.00000 0.00070 0.00070 2.17324 A30 2.03402 -0.00027 0.00000 -0.00016 -0.00016 2.03387 A31 2.13311 0.00017 0.00000 0.00019 0.00018 2.13330 A32 2.07049 -0.00008 0.00000 -0.00004 -0.00004 2.07045 A33 2.07954 -0.00009 0.00000 -0.00014 -0.00014 2.07940 A34 2.08578 -0.00000 0.00000 0.00004 0.00004 2.08582 A35 2.11027 0.00000 0.00000 -0.00010 -0.00010 2.11017 A36 2.08713 -0.00000 0.00000 0.00007 0.00007 2.08719 A37 2.09465 -0.00005 0.00000 -0.00016 -0.00016 2.09449 A38 2.09380 0.00006 0.00000 0.00022 0.00022 2.09402 A39 2.09468 -0.00001 0.00000 -0.00006 -0.00006 2.09462 A40 2.09491 0.00004 0.00000 0.00018 0.00018 2.09509 A41 2.08305 -0.00003 0.00000 -0.00003 -0.00003 2.08302 A42 2.10520 -0.00002 0.00000 -0.00016 -0.00016 2.10504 A43 2.12330 0.00011 0.00000 0.00002 0.00002 2.12332 A44 2.08383 0.00005 0.00000 0.00038 0.00039 2.08422 A45 2.07583 -0.00016 0.00000 -0.00040 -0.00039 2.07544 A46 2.07789 0.00003 0.00000 0.00016 0.00016 2.07805 A47 2.07907 -0.00004 0.00000 -0.00013 -0.00013 2.07895 A48 2.12622 0.00001 0.00000 -0.00004 -0.00004 2.12619 A49 2.12053 0.00016 0.00000 0.00019 0.00018 2.12072 A50 2.08417 -0.00007 0.00000 -0.00020 -0.00020 2.08397 A51 2.07841 -0.00009 0.00000 0.00004 0.00004 2.07844 A52 2.09784 0.00001 0.00000 -0.00011 -0.00011 2.09772 A53 2.07779 -0.00001 0.00000 0.00008 0.00008 2.07787 A54 2.10754 0.00000 0.00000 0.00003 0.00003 2.10758 A55 1.58723 0.00006 0.00000 -0.00114 -0.00116 1.58607 A56 1.52194 0.00008 0.00000 0.02087 0.02089 1.54283 D1 -3.07438 -0.00022 0.00000 0.01046 0.01046 -3.06392 D2 -1.00035 -0.00022 0.00000 0.01053 0.01053 -0.98982 D3 1.13582 -0.00022 0.00000 0.01051 0.01051 1.14633 D4 -0.07358 0.00030 0.00000 -0.01053 -0.01053 -0.08412 D5 3.07461 0.00022 0.00000 -0.00929 -0.00929 3.06533 D6 3.14139 0.00001 0.00000 0.00222 0.00222 -3.13958 D7 -0.00601 0.00004 0.00000 0.00245 0.00245 -0.00356 D8 -0.00701 0.00008 0.00000 0.00094 0.00094 -0.00607 D9 3.12878 0.00012 0.00000 0.00117 0.00117 3.12995 D10 3.13500 0.00001 0.00000 -0.00256 -0.00256 3.13244 D11 -0.01139 0.00003 0.00000 -0.00199 -0.00199 -0.01338 D12 -0.00037 -0.00005 0.00000 -0.00139 -0.00139 -0.00175 D13 3.13644 -0.00004 0.00000 -0.00082 -0.00082 3.13562 D14 0.01068 0.00002 0.00000 0.00113 0.00114 0.01182 D15 3.11878 0.00013 0.00000 0.00164 0.00164 3.12042 D16 -3.12521 -0.00001 0.00000 0.00091 0.00091 -3.12430 D17 -0.01711 0.00010 0.00000 0.00141 0.00141 -0.01570 D18 -3.05290 -0.00003 0.00000 -0.00064 -0.00064 -3.05354 D19 -0.00660 -0.00014 0.00000 -0.00266 -0.00266 -0.00926 D20 0.12143 -0.00013 0.00000 -0.00113 -0.00113 0.12031 D21 -3.11545 -0.00025 0.00000 -0.00315 -0.00315 -3.11860 D22 -2.45519 -0.00031 0.00000 0.02479 0.02479 -2.43039 D23 1.15649 -0.00039 0.00000 0.02375 0.02375 1.18024 D24 -0.32471 -0.00019 0.00000 0.02325 0.02325 -0.30146 D25 0.78352 -0.00020 0.00000 0.02669 0.02669 0.81021 D26 -1.88799 -0.00028 0.00000 0.02565 0.02565 -1.86234 D27 2.91399 -0.00009 0.00000 0.02515 0.02515 2.93914 D28 -0.00096 0.00017 0.00000 0.00220 0.00220 0.00124 D29 -3.12919 0.00009 0.00000 0.00068 0.00068 -3.12851 D30 3.04870 0.00013 0.00000 0.00059 0.00059 3.04929 D31 -0.07953 0.00005 0.00000 -0.00094 -0.00093 -0.08046 D32 0.50207 -0.00031 0.00000 -0.00593 -0.00593 0.49614 D33 -2.72701 -0.00028 0.00000 -0.00558 -0.00558 -2.73258 D34 -3.11439 -0.00016 0.00000 -0.00474 -0.00475 -3.11913 D35 -0.06028 -0.00013 0.00000 -0.00439 -0.00439 -0.06467 D36 -1.55439 -0.00042 0.00000 -0.00661 -0.00661 -1.56100 D37 1.49972 -0.00039 0.00000 -0.00626 -0.00625 1.49347 D38 -2.87452 -0.00043 0.00000 0.04708 0.04709 -2.82743 D39 -0.55500 0.00087 0.00000 0.04870 0.04870 -0.50630 D40 -2.98497 -0.00026 0.00000 -0.01256 -0.01256 -2.99753 D41 0.20592 -0.00036 0.00000 -0.01481 -0.01481 0.19111 D42 0.24310 -0.00028 0.00000 -0.01287 -0.01287 0.23024 D43 -2.84919 -0.00039 0.00000 -0.01512 -0.01512 -2.86431 D44 -3.13220 -0.00005 0.00000 0.00142 0.00143 -3.13078 D45 0.01973 -0.00008 0.00000 0.00078 0.00078 0.02051 D46 -0.03603 0.00007 0.00000 0.00353 0.00353 -0.03251 D47 3.11590 0.00005 0.00000 0.00288 0.00288 3.11878 D48 3.11838 0.00007 0.00000 0.00108 0.00108 3.11946 D49 -0.00055 0.00001 0.00000 0.00061 0.00061 0.00006 D50 0.02502 -0.00003 0.00000 -0.00111 -0.00111 0.02390 D51 -3.09391 -0.00009 0.00000 -0.00159 -0.00159 -3.09550 D52 0.01915 -0.00007 0.00000 -0.00299 -0.00299 0.01616 D53 -3.12599 -0.00003 0.00000 -0.00171 -0.00171 -3.12770 D54 -3.13283 -0.00004 0.00000 -0.00234 -0.00234 -3.13517 D55 0.00521 -0.00000 0.00000 -0.00106 -0.00106 0.00415 D56 0.00999 0.00002 0.00000 -0.00004 -0.00004 0.00995 D57 3.13969 0.00002 0.00000 0.00040 0.00040 3.14009 D58 -3.12810 -0.00002 0.00000 -0.00130 -0.00130 -3.12940 D59 0.00160 -0.00002 0.00000 -0.00086 -0.00086 0.00074 D60 -0.02061 0.00002 0.00000 0.00238 0.00238 -0.01823 D61 3.11337 -0.00002 0.00000 0.00105 0.00105 3.11442 D62 3.13288 0.00002 0.00000 0.00194 0.00194 3.13482 D63 -0.01633 -0.00002 0.00000 0.00061 0.00061 -0.01572 D64 0.05997 -0.00034 0.00000 -0.02296 -0.02296 0.03701 D65 -3.08213 -0.00035 0.00000 -0.02301 -0.02301 -3.10513 D66 -3.09351 -0.00034 0.00000 -0.02252 -0.02252 -3.11603 D67 0.04758 -0.00035 0.00000 -0.02257 -0.02257 0.02501 D68 0.00233 -0.00002 0.00000 -0.00175 -0.00175 0.00058 D69 3.12136 0.00004 0.00000 -0.00127 -0.00127 3.12009 D70 -3.13155 0.00002 0.00000 -0.00040 -0.00040 -3.13196 D71 -0.01252 0.00008 0.00000 0.00008 0.00008 -0.01245 D72 1.70070 -0.00002 0.00000 -0.04292 -0.04290 1.65780 D73 0.00440 -0.00008 0.00000 -0.00022 -0.00021 0.00419 D74 -3.13231 -0.00009 0.00000 -0.00079 -0.00079 -3.13311 D75 3.13267 0.00000 0.00000 0.00130 0.00130 3.13398 D76 -0.00404 -0.00001 0.00000 0.00072 0.00072 -0.00332 Item Value Threshold Converged? Maximum Force 0.002065 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.083625 0.001800 NO RMS Displacement 0.022149 0.001200 NO Predicted change in Energy=-2.693383D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055948 0.209081 0.885303 2 8 0 -0.170415 -0.770685 1.426957 3 6 0 1.017885 -0.348534 1.952220 4 6 0 1.478577 0.967571 1.914434 5 6 0 2.711203 1.288137 2.481082 6 6 0 3.516530 0.319377 3.081052 7 6 0 4.784259 0.644105 3.789866 8 6 0 5.950949 -0.087542 3.715675 9 6 0 6.435728 -0.903772 2.646907 10 6 0 7.588621 -1.709114 2.864990 11 6 0 8.119792 -2.508930 1.882977 12 6 0 7.526911 -2.528012 0.611051 13 6 0 6.406781 -1.724466 0.346579 14 6 0 5.876862 -0.934874 1.338694 15 1 0 5.027162 -0.308572 1.109766 16 1 0 5.974108 -1.728310 -0.643674 17 7 0 8.069870 -3.351242 -0.413870 18 8 0 9.047167 -4.077932 -0.152192 19 8 0 7.554979 -3.326227 -1.547758 20 1 0 8.988638 -3.121623 2.075835 21 1 0 8.054857 -1.694413 3.843369 22 1 0 6.637307 0.022859 4.550386 23 1 0 4.648209 1.204512 4.704938 24 6 0 3.034357 -0.999430 3.105265 25 6 0 1.807593 -1.331873 2.554783 26 1 0 1.443918 -2.351995 2.587183 27 1 0 3.628497 -1.774337 3.574092 28 1 0 3.083557 2.301484 2.438473 29 1 0 0.895232 1.748054 1.445883 30 1 0 -1.957662 -0.329020 0.602634 31 1 0 -1.303597 0.971033 1.628383 32 1 0 -0.624972 0.686077 0.001319 33 8 0 5.155168 2.680323 2.991370 34 1 0 6.080205 2.633781 3.261447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427410 0.000000 3 C 2.397922 1.366078 0.000000 4 C 2.838703 2.445065 1.394918 0.000000 5 C 4.231111 3.695085 2.413651 1.393994 0.000000 6 C 5.073562 4.185431 2.821984 2.436063 1.395354 7 C 6.537105 5.668665 4.306721 3.814368 2.534808 8 C 7.562777 6.570846 5.245285 4.935569 3.729969 9 C 7.776047 6.719160 5.490346 5.348998 4.324818 10 C 9.073434 7.946775 6.771920 6.738014 5.737605 11 C 9.621702 8.482746 7.423557 7.496185 6.635382 12 C 9.012900 7.937426 6.994017 7.106352 6.422699 13 C 7.727947 6.733233 5.788910 5.830302 5.223905 14 C 7.041168 6.050149 4.932531 4.826560 4.033389 15 H 6.109221 5.227711 4.097027 3.855968 3.129482 16 H 7.450701 6.554367 5.762516 5.832794 5.432274 17 N 9.881513 8.828942 8.021541 8.216950 7.656363 18 O 11.023965 9.919446 9.099798 9.328000 8.710527 19 O 9.621136 8.663800 7.990626 8.206469 7.809358 20 H 10.649163 9.478197 8.440273 8.552694 7.682214 21 H 9.766279 8.622495 7.409913 7.352170 6.269456 22 H 8.523713 7.531972 6.202121 5.869687 4.614894 23 H 6.936707 6.153512 4.813384 4.229613 2.950343 24 C 4.808257 3.624860 2.412331 2.776261 2.393115 25 C 3.655349 2.345089 1.397741 2.409511 2.772436 26 H 3.962933 2.540223 2.144421 3.387227 3.855883 27 H 5.753917 4.477638 3.388021 3.859363 3.378587 28 H 4.891420 4.587998 3.395002 2.151720 1.080433 29 H 2.547507 2.734961 2.160347 1.081197 2.140306 30 H 1.087448 2.017134 3.267360 3.899962 5.286025 31 H 1.092734 2.087643 2.689870 2.796843 4.116584 32 H 1.093021 2.088354 2.752346 2.857300 4.200210 33 O 7.008603 6.535953 5.231722 4.196502 2.858591 34 H 7.902525 7.350238 6.019581 5.075990 3.710782 6 7 8 9 10 6 C 0.000000 7 C 1.488288 0.000000 8 C 2.548475 1.379123 0.000000 9 C 3.194728 2.535672 1.429513 0.000000 10 C 4.554490 3.775909 2.456650 1.423130 0.000000 11 C 5.533961 4.970276 3.731726 2.448713 1.373389 12 C 5.503788 5.262065 4.251851 2.823746 2.398883 13 C 4.473051 4.483184 3.773343 2.442516 2.781973 14 C 3.190630 3.113712 2.524579 1.422927 2.420568 15 H 2.561698 2.854738 2.773626 2.168207 3.406377 16 H 4.909815 5.167240 4.657958 3.423577 3.862349 17 N 6.813282 6.665541 5.674037 4.246043 3.698527 18 O 7.770336 7.483972 6.361617 4.972913 4.103905 19 O 7.143205 7.206293 6.384804 4.971541 4.699843 20 H 6.541781 5.898764 4.595898 3.429626 2.139625 21 H 5.023235 4.020988 2.650428 2.162918 1.083890 22 H 3.462097 2.097171 1.086287 2.126620 2.597170 23 H 2.168218 1.081630 2.084508 3.446096 4.529972 24 C 1.404396 2.496406 3.116191 3.433448 4.615485 25 C 2.433937 3.780272 4.479222 4.648805 5.801622 26 H 3.416995 4.645529 5.168614 5.197988 6.184485 27 H 2.153895 2.689090 2.873866 3.081898 4.023638 28 H 2.128174 2.732317 3.944697 4.642646 6.046687 29 H 3.403836 4.673060 5.837949 6.258733 7.665986 30 H 6.043985 7.520566 8.502674 8.657851 9.907292 31 H 5.076271 6.468452 7.622716 8.028040 9.369308 32 H 5.174095 6.604137 7.591947 7.705857 9.022232 33 O 2.875282 2.218412 2.969674 3.821548 5.020441 34 H 3.458531 2.432594 2.761998 3.608094 4.614460 11 12 13 14 15 11 C 0.000000 12 C 1.403448 0.000000 13 C 2.431113 1.403682 0.000000 14 C 2.793678 2.406287 1.374250 0.000000 15 H 3.873473 3.379848 2.119094 1.080116 0.000000 16 H 3.405480 2.150594 1.080657 2.137470 2.446817 17 N 2.446934 1.422313 2.447559 3.703997 4.564797 18 O 2.731978 2.301298 3.572004 4.706632 5.653410 19 O 3.571684 2.301824 2.733589 4.106854 4.749582 20 H 1.080500 2.152815 3.407104 3.874068 4.953770 21 H 2.123862 3.379570 3.865824 3.404991 4.308141 22 H 3.965197 4.776683 4.558320 3.436641 3.813172 23 H 5.814207 6.243282 5.537760 4.173507 3.918966 24 C 5.443732 5.361036 4.416930 3.347353 2.903545 25 C 6.456054 6.157876 5.116915 4.265610 3.674349 26 H 6.714747 6.398350 5.481251 4.818501 4.381549 27 H 4.855020 4.954318 4.258895 3.279763 3.190240 28 H 6.986582 6.812261 5.623888 4.414304 3.515033 29 H 8.396859 7.934788 6.606364 5.659172 4.627692 30 H 10.389724 9.736157 8.483911 7.892313 7.003240 31 H 10.048643 9.552808 8.267930 7.434741 6.479572 32 H 9.498400 8.783811 7.441470 6.833000 5.845049 33 O 6.078312 6.198212 5.288064 4.040029 3.534164 34 H 5.701541 5.980106 5.253326 4.058772 3.794216 16 17 18 19 20 16 H 0.000000 17 N 2.660627 0.000000 18 O 3.899483 1.245658 0.000000 19 O 2.422779 1.245568 2.176991 0.000000 20 H 4.292370 2.663736 2.425295 3.902265 0.000000 21 H 4.946131 4.568303 4.757136 5.654816 2.456227 22 H 5.521293 6.170950 6.688658 7.017539 4.641113 23 H 6.242363 7.659298 8.417051 8.250643 6.668354 24 C 4.819537 6.578124 7.499472 6.892070 6.404443 25 C 5.267555 7.218508 8.202437 7.337624 7.416199 26 H 5.599111 7.342210 8.263923 7.442576 7.601093 27 H 4.826340 6.173836 6.968050 6.637693 5.726348 28 H 5.839020 8.059310 9.108959 8.219172 8.025683 29 H 6.499719 8.996496 10.146428 8.891707 9.466458 30 H 8.150109 10.522286 11.650337 10.202831 11.392561 31 H 8.087872 10.522106 11.653360 10.345466 11.085132 32 H 7.056425 9.595447 10.782839 9.241743 10.546265 33 O 5.772369 7.514713 8.408546 7.901988 7.014006 34 H 5.855686 7.299809 8.093385 7.799045 6.556625 21 22 23 24 25 21 H 0.000000 22 H 2.336310 0.000000 23 H 4.555361 2.318771 0.000000 24 C 5.121837 4.014311 3.165570 0.000000 25 C 6.389068 5.398506 4.373273 1.385099 0.000000 26 H 6.761282 6.038658 5.234607 2.151125 1.083493 27 H 4.435262 3.638132 3.345470 1.083181 2.133180 28 H 6.531061 4.720323 2.964516 3.367947 3.852648 29 H 8.298117 6.751716 5.000172 3.857211 3.398238 30 H 10.612125 9.464780 7.925791 5.624311 4.358182 31 H 9.979550 8.514405 6.704006 4.988161 3.980088 32 H 9.786087 8.595032 7.085143 5.085873 4.063210 33 O 5.317181 3.418974 2.317616 4.248693 5.243528 34 H 4.792823 2.964564 2.485375 4.743606 5.872052 26 27 28 29 30 26 H 0.000000 27 H 2.465779 0.000000 28 H 4.936132 4.266018 0.000000 29 H 4.291157 4.940370 2.465824 0.000000 30 H 4.427370 6.490276 5.975261 3.628265 0.000000 31 H 4.417086 5.970628 4.655476 2.339212 1.780477 32 H 4.494094 6.075389 4.722546 2.350655 1.779905 33 O 6.265857 4.744922 2.177335 4.626523 8.084216 34 H 6.841619 5.053723 3.125317 5.564596 8.969659 31 32 33 34 31 H 0.000000 32 H 1.785796 0.000000 33 O 6.818728 6.806426 0.000000 34 H 7.742878 7.705931 0.964780 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.413999 -2.342194 0.424078 2 8 0 4.334622 -2.173186 -0.494552 3 6 0 3.544531 -1.066039 -0.367467 4 6 0 3.653883 -0.127421 0.658610 5 6 0 2.791454 0.967229 0.692915 6 6 0 1.799686 1.149791 -0.271493 7 6 0 0.935445 2.360166 -0.326993 8 6 0 -0.416624 2.364524 -0.598780 9 6 0 -1.388035 1.345076 -0.352627 10 6 0 -2.699991 1.503253 -0.880880 11 6 0 -3.689268 0.572969 -0.675699 12 6 0 -3.416376 -0.567797 0.094919 13 6 0 -2.143556 -0.745589 0.659400 14 6 0 -1.157523 0.186222 0.440244 15 1 0 -0.190822 0.041549 0.899820 16 1 0 -1.952532 -1.615224 1.271826 17 7 0 -4.434029 -1.536708 0.315300 18 8 0 -5.548764 -1.375163 -0.216615 19 8 0 -4.186074 -2.523304 1.034040 20 1 0 -4.674708 0.708571 -1.097600 21 1 0 -2.919002 2.384995 -1.471966 22 1 0 -0.822273 3.294392 -0.987126 23 1 0 1.461974 3.267826 -0.589374 24 6 0 1.705797 0.191225 -1.293581 25 6 0 2.561385 -0.896741 -1.346468 26 1 0 2.483131 -1.624853 -2.145021 27 1 0 0.955065 0.308734 -2.065511 28 1 0 2.857219 1.687888 1.495199 29 1 0 4.397254 -0.236969 1.436031 30 1 0 5.948801 -3.229791 0.094380 31 1 0 6.087560 -1.481969 0.404161 32 1 0 5.046624 -2.496142 1.441933 33 8 0 1.265094 3.156442 1.717177 34 1 0 0.472042 3.701586 1.648700 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5235569 0.1612551 0.1353379 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1423.2885185598 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.38D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.23D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.002026 0.000353 -0.000506 Ang= -0.24 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= 20719152. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 360. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1361 503. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 1.24D-14 for 2281 2256. Error on total polarization charges = 0.02543 SCF Done: E(RB3LYP) = -935.941371488 A.U. after 13 cycles NFock= 13 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 0.000187398 -0.000043436 -0.000382772 2 8 -0.000428662 0.000102398 0.000858377 3 6 0.000310089 -0.000085243 -0.000586746 4 6 -0.000070839 -0.000011591 0.000081007 5 6 -0.000155905 -0.000123013 0.000167236 6 6 -0.000345091 0.001227515 -0.000150247 7 6 0.000102754 -0.000838223 -0.000087540 8 6 -0.000161945 0.000050547 0.000163138 9 6 0.000387270 0.000021674 0.000036139 10 6 -0.000019523 0.000026155 -0.000007170 11 6 -0.000045699 -0.000101255 -0.000015121 12 6 -0.000078356 0.000002446 0.000087867 13 6 0.000098596 0.000012881 -0.000062189 14 6 0.000085193 -0.000249867 0.000018126 15 1 0.000065025 -0.000201944 -0.000023478 16 1 0.000047238 0.000057236 -0.000031010 17 7 0.000042652 -0.000030468 -0.000062998 18 8 0.000146937 0.000164984 -0.000050895 19 8 -0.000168694 -0.000126025 0.000082108 20 1 0.000000316 -0.000009228 -0.000003542 21 1 0.000008130 0.000006931 -0.000008149 22 1 0.000092017 0.000098808 -0.000098443 23 1 -0.000006454 0.000040651 -0.000029673 24 6 0.000085866 -0.000002049 -0.000061548 25 6 0.000039380 -0.000028789 -0.000110410 26 1 0.000024540 -0.000014813 -0.000062781 27 1 -0.000045767 0.000000706 0.000057172 28 1 -0.000215886 -0.000025344 0.000260264 29 1 -0.000016389 0.000010775 0.000025153 30 1 0.000046472 -0.000015585 -0.000128884 31 1 -0.000113811 -0.000074009 0.000040287 32 1 0.000061274 0.000102694 0.000081668 33 8 0.000036944 0.000085625 0.000062439 34 1 0.000004929 -0.000031144 -0.000057381 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227515 RMS 0.000215796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001770277 RMS 0.000266638 Search for a saddle point. Step number 49 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 24 25 28 30 33 34 36 37 38 39 40 41 42 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 --- -0.01228 0.00163 0.00297 0.00531 0.00775 Eigenvalues --- 0.01219 0.01255 0.01298 0.01484 0.01640 Eigenvalues --- 0.01731 0.01745 0.01787 0.01811 0.01993 Eigenvalues --- 0.02071 0.02207 0.02302 0.02332 0.02470 Eigenvalues --- 0.02541 0.02608 0.02733 0.02820 0.02954 Eigenvalues --- 0.03082 0.03315 0.03867 0.06251 0.07105 Eigenvalues --- 0.08520 0.08557 0.09701 0.10866 0.10915 Eigenvalues --- 0.11053 0.11251 0.11366 0.11559 0.11782 Eigenvalues --- 0.12228 0.12435 0.12571 0.12759 0.14708 Eigenvalues --- 0.17307 0.17591 0.17700 0.18272 0.18562 Eigenvalues --- 0.18944 0.19154 0.19727 0.19987 0.21880 Eigenvalues --- 0.21979 0.23277 0.24840 0.25726 0.27171 Eigenvalues --- 0.28003 0.31606 0.32099 0.32340 0.32882 Eigenvalues --- 0.33059 0.33835 0.34170 0.34760 0.35198 Eigenvalues --- 0.35329 0.35471 0.35528 0.35592 0.35866 Eigenvalues --- 0.36160 0.36518 0.36656 0.37170 0.38607 Eigenvalues --- 0.39309 0.40313 0.40754 0.42783 0.43695 Eigenvalues --- 0.44126 0.44724 0.46090 0.46358 0.48496 Eigenvalues --- 0.48578 0.51853 0.51883 0.52131 0.64431 Eigenvalues --- 2.14689 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D36 D32 1 0.80413 0.26046 -0.17426 -0.15330 -0.14741 D41 D26 D27 D35 D40 1 0.14629 -0.14000 0.12971 0.12895 0.11760 RFO step: Lambda0=2.020834413D-08 Lambda=-2.49815716D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01971493 RMS(Int)= 0.00010462 Iteration 2 RMS(Cart)= 0.00018110 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69741 0.00001 0.00000 0.00013 0.00013 2.69754 R2 2.05498 0.00000 0.00000 0.00001 0.00001 2.05498 R3 2.06497 0.00000 0.00000 -0.00007 -0.00007 2.06490 R4 2.06551 0.00000 0.00000 0.00002 0.00002 2.06553 R5 2.58151 0.00001 0.00000 -0.00012 -0.00012 2.58139 R6 2.63601 -0.00006 0.00000 0.00015 0.00015 2.63616 R7 2.64135 -0.00005 0.00000 0.00003 0.00003 2.64138 R8 2.63427 0.00003 0.00000 -0.00030 -0.00030 2.63396 R9 2.04317 0.00001 0.00000 0.00001 0.00001 2.04317 R10 2.63684 -0.00002 0.00000 0.00011 0.00011 2.63695 R11 2.04172 -0.00011 0.00000 -0.00006 -0.00006 2.04166 R12 2.81246 0.00027 0.00000 -0.00107 -0.00107 2.81139 R13 2.65392 0.00004 0.00000 0.00006 0.00006 2.65399 R14 2.60616 0.00057 0.00000 0.00047 0.00047 2.60664 R15 2.04398 -0.00004 0.00000 0.00000 0.00000 2.04399 R16 4.19219 -0.00004 0.00000 0.00056 0.00056 4.19275 R17 2.70139 0.00047 0.00000 -0.00014 -0.00014 2.70125 R18 2.05278 -0.00001 0.00000 -0.00002 -0.00002 2.05277 R19 2.68933 0.00007 0.00000 0.00008 0.00008 2.68940 R20 2.68894 0.00005 0.00000 0.00057 0.00057 2.68952 R21 2.59533 0.00003 0.00000 0.00004 0.00004 2.59537 R22 2.04826 -0.00000 0.00000 0.00000 0.00000 2.04826 R23 2.65213 -0.00010 0.00000 0.00000 0.00000 2.65214 R24 2.04185 0.00001 0.00000 0.00001 0.00001 2.04186 R25 2.65257 -0.00011 0.00000 0.00020 0.00020 2.65278 R26 2.68778 0.00003 0.00000 -0.00034 -0.00034 2.68745 R27 2.59696 0.00004 0.00000 -0.00023 -0.00023 2.59672 R28 2.04215 0.00001 0.00000 -0.00000 -0.00000 2.04214 R29 2.04112 -0.00016 0.00000 0.00014 0.00014 2.04126 R30 2.35395 0.00001 0.00000 0.00018 0.00018 2.35413 R31 2.35378 -0.00001 0.00000 0.00017 0.00017 2.35395 R32 4.37966 0.00012 0.00000 0.00098 0.00098 4.38064 R33 2.61746 0.00002 0.00000 -0.00003 -0.00003 2.61742 R34 2.04692 -0.00000 0.00000 -0.00006 -0.00006 2.04686 R35 2.04750 0.00000 0.00000 -0.00001 -0.00001 2.04750 R36 1.82317 -0.00001 0.00000 0.00001 0.00001 1.82318 A1 1.84773 0.00001 0.00000 0.00003 0.00003 1.84776 A2 1.94032 0.00000 0.00000 -0.00010 -0.00010 1.94021 A3 1.94102 -0.00000 0.00000 0.00001 0.00001 1.94103 A4 1.91121 -0.00001 0.00000 0.00010 0.00010 1.91131 A5 1.90993 -0.00000 0.00000 -0.00009 -0.00009 1.90984 A6 1.91243 -0.00000 0.00000 0.00005 0.00005 1.91248 A7 2.06398 -0.00003 0.00000 0.00004 0.00004 2.06403 A8 2.17540 -0.00001 0.00000 -0.00020 -0.00020 2.17520 A9 2.02619 0.00005 0.00000 0.00010 0.00010 2.02629 A10 2.08157 -0.00003 0.00000 0.00009 0.00009 2.08166 A11 2.09208 0.00003 0.00000 -0.00014 -0.00014 2.09193 A12 2.11138 -0.00001 0.00000 -0.00002 -0.00002 2.11136 A13 2.07972 -0.00001 0.00000 0.00016 0.00016 2.07988 A14 2.12406 0.00007 0.00000 0.00015 0.00015 2.12421 A15 2.09947 -0.00009 0.00000 0.00033 0.00033 2.09981 A16 2.05920 0.00002 0.00000 -0.00049 -0.00049 2.05871 A17 2.14708 0.00041 0.00000 -0.00247 -0.00247 2.14461 A18 2.05017 -0.00014 0.00000 -0.00003 -0.00003 2.05014 A19 2.08189 -0.00027 0.00000 0.00207 0.00207 2.08396 A20 2.18857 0.00122 0.00000 0.00104 0.00104 2.18961 A21 1.99197 -0.00046 0.00000 -0.00078 -0.00078 1.99118 A22 1.74291 -0.00053 0.00000 -0.00037 -0.00037 1.74253 A23 2.01173 -0.00063 0.00000 -0.00001 -0.00001 2.01172 A24 1.90302 -0.00014 0.00000 -0.00062 -0.00062 1.90240 A25 2.25238 0.00177 0.00000 0.00025 0.00024 2.25262 A26 2.02557 -0.00086 0.00000 -0.00033 -0.00033 2.02524 A27 2.00232 -0.00090 0.00000 -0.00009 -0.00010 2.00223 A28 2.07519 -0.00054 0.00000 0.00043 0.00043 2.07562 A29 2.17324 0.00079 0.00000 -0.00020 -0.00021 2.17304 A30 2.03387 -0.00025 0.00000 -0.00028 -0.00028 2.03359 A31 2.13330 0.00015 0.00000 0.00014 0.00014 2.13344 A32 2.07045 -0.00007 0.00000 -0.00004 -0.00004 2.07041 A33 2.07940 -0.00008 0.00000 -0.00010 -0.00010 2.07930 A34 2.08582 -0.00001 0.00000 0.00011 0.00011 2.08593 A35 2.11017 0.00001 0.00000 -0.00008 -0.00008 2.11009 A36 2.08719 0.00000 0.00000 -0.00003 -0.00003 2.08716 A37 2.09449 -0.00003 0.00000 -0.00015 -0.00015 2.09434 A38 2.09402 0.00007 0.00000 0.00021 0.00021 2.09423 A39 2.09462 -0.00004 0.00000 -0.00006 -0.00006 2.09456 A40 2.09509 0.00003 0.00000 0.00012 0.00012 2.09521 A41 2.08302 -0.00002 0.00000 -0.00009 -0.00009 2.08292 A42 2.10504 -0.00001 0.00000 -0.00004 -0.00004 2.10501 A43 2.12332 0.00010 0.00000 0.00008 0.00008 2.12341 A44 2.08422 0.00004 0.00000 0.00016 0.00016 2.08438 A45 2.07544 -0.00015 0.00000 -0.00026 -0.00026 2.07517 A46 2.07805 0.00003 0.00000 0.00016 0.00016 2.07822 A47 2.07895 -0.00007 0.00000 -0.00008 -0.00008 2.07887 A48 2.12619 0.00005 0.00000 -0.00008 -0.00008 2.12610 A49 2.12072 0.00009 0.00000 -0.00007 -0.00007 2.12065 A50 2.08397 -0.00003 0.00000 0.00018 0.00018 2.08414 A51 2.07844 -0.00006 0.00000 -0.00012 -0.00012 2.07833 A52 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A53 2.07787 -0.00000 0.00000 -0.00005 -0.00005 2.07782 A54 2.10758 0.00001 0.00000 0.00005 0.00005 2.10763 A55 1.58607 -0.00000 0.00000 0.00107 0.00107 1.58714 A56 1.54283 -0.00002 0.00000 0.00423 0.00423 1.54706 D1 -3.06392 -0.00027 0.00000 0.01362 0.01362 -3.05030 D2 -0.98982 -0.00027 0.00000 0.01370 0.01370 -0.97613 D3 1.14633 -0.00027 0.00000 0.01370 0.01370 1.16003 D4 -0.08412 0.00034 0.00000 -0.01472 -0.01472 -0.09883 D5 3.06533 0.00027 0.00000 -0.01362 -0.01362 3.05170 D6 -3.13958 -0.00000 0.00000 0.00146 0.00146 -3.13811 D7 -0.00356 0.00002 0.00000 0.00108 0.00108 -0.00248 D8 -0.00607 0.00007 0.00000 0.00034 0.00034 -0.00573 D9 3.12995 0.00009 0.00000 -0.00004 -0.00005 3.12991 D10 3.13244 0.00003 0.00000 -0.00145 -0.00145 3.13099 D11 -0.01338 0.00004 0.00000 -0.00228 -0.00228 -0.01566 D12 -0.00175 -0.00004 0.00000 -0.00042 -0.00041 -0.00217 D13 3.13562 -0.00002 0.00000 -0.00125 -0.00125 3.13436 D14 0.01182 0.00001 0.00000 0.00053 0.00053 0.01234 D15 3.12042 0.00011 0.00000 0.00029 0.00029 3.12071 D16 -3.12430 -0.00002 0.00000 0.00091 0.00091 -3.12340 D17 -0.01570 0.00008 0.00000 0.00067 0.00067 -0.01503 D18 -3.05354 -0.00008 0.00000 0.00368 0.00367 -3.04986 D19 -0.00926 -0.00011 0.00000 -0.00127 -0.00127 -0.01054 D20 0.12031 -0.00017 0.00000 0.00390 0.00389 0.12420 D21 -3.11860 -0.00020 0.00000 -0.00106 -0.00106 -3.11966 D22 -2.43039 -0.00033 0.00000 -0.02353 -0.02352 -2.45392 D23 1.18024 -0.00043 0.00000 -0.02406 -0.02406 1.15618 D24 -0.30146 -0.00023 0.00000 -0.02406 -0.02406 -0.32552 D25 0.81021 -0.00031 0.00000 -0.01837 -0.01837 0.79184 D26 -1.86234 -0.00041 0.00000 -0.01890 -0.01890 -1.88124 D27 2.93914 -0.00021 0.00000 -0.01891 -0.01891 2.92023 D28 0.00124 0.00014 0.00000 0.00120 0.00120 0.00244 D29 -3.12851 0.00006 0.00000 0.00202 0.00202 -3.12649 D30 3.04929 0.00015 0.00000 -0.00383 -0.00383 3.04546 D31 -0.08046 0.00007 0.00000 -0.00300 -0.00301 -0.08347 D32 0.49614 -0.00032 0.00000 0.00556 0.00556 0.50170 D33 -2.73258 -0.00029 0.00000 0.00287 0.00287 -2.72971 D34 -3.11913 -0.00017 0.00000 0.00592 0.00592 -3.11321 D35 -0.06467 -0.00014 0.00000 0.00323 0.00323 -0.06143 D36 -1.56100 -0.00036 0.00000 0.00592 0.00592 -1.55508 D37 1.49347 -0.00033 0.00000 0.00323 0.00323 1.49670 D38 -2.82743 -0.00044 0.00000 0.00638 0.00638 -2.82105 D39 -0.50630 0.00061 0.00000 0.00704 0.00704 -0.49926 D40 -2.99753 -0.00019 0.00000 -0.00279 -0.00279 -3.00032 D41 0.19111 -0.00027 0.00000 -0.00145 -0.00145 0.18966 D42 0.23024 -0.00022 0.00000 -0.00013 -0.00013 0.23011 D43 -2.86431 -0.00030 0.00000 0.00122 0.00122 -2.86310 D44 -3.13078 -0.00006 0.00000 0.00227 0.00227 -3.12851 D45 0.02051 -0.00008 0.00000 0.00230 0.00231 0.02281 D46 -0.03251 0.00005 0.00000 0.00103 0.00103 -0.03147 D47 3.11878 0.00003 0.00000 0.00107 0.00107 3.11985 D48 3.11946 0.00006 0.00000 -0.00147 -0.00147 3.11799 D49 0.00006 0.00000 0.00000 -0.00058 -0.00058 -0.00051 D50 0.02390 -0.00002 0.00000 -0.00018 -0.00018 0.02373 D51 -3.09550 -0.00007 0.00000 0.00072 0.00072 -3.09478 D52 0.01616 -0.00005 0.00000 -0.00094 -0.00094 0.01522 D53 -3.12770 -0.00002 0.00000 -0.00034 -0.00034 -3.12804 D54 -3.13517 -0.00003 0.00000 -0.00097 -0.00097 -3.13614 D55 0.00415 0.00000 0.00000 -0.00037 -0.00037 0.00378 D56 0.00995 0.00002 0.00000 -0.00002 -0.00002 0.00993 D57 3.14009 0.00002 0.00000 -0.00020 -0.00020 3.13989 D58 -3.12940 -0.00001 0.00000 -0.00061 -0.00061 -3.13001 D59 0.00074 -0.00002 0.00000 -0.00080 -0.00080 -0.00006 D60 -0.01823 0.00001 0.00000 0.00085 0.00085 -0.01738 D61 3.11442 -0.00002 0.00000 0.00007 0.00007 3.11449 D62 3.13482 0.00001 0.00000 0.00103 0.00103 3.13585 D63 -0.01572 -0.00002 0.00000 0.00026 0.00026 -0.01546 D64 0.03701 -0.00022 0.00000 -0.01038 -0.01038 0.02663 D65 -3.10513 -0.00023 0.00000 -0.01038 -0.01038 -3.11552 D66 -3.11603 -0.00023 0.00000 -0.01057 -0.01057 -3.12660 D67 0.02501 -0.00024 0.00000 -0.01057 -0.01057 0.01444 D68 0.00058 -0.00001 0.00000 -0.00074 -0.00074 -0.00016 D69 3.12009 0.00005 0.00000 -0.00163 -0.00163 3.11846 D70 -3.13196 0.00002 0.00000 0.00005 0.00005 -3.13191 D71 -0.01245 0.00007 0.00000 -0.00084 -0.00084 -0.01329 D72 1.65780 0.00003 0.00000 -0.00582 -0.00582 1.65198 D73 0.00419 -0.00006 0.00000 -0.00037 -0.00037 0.00382 D74 -3.13311 -0.00008 0.00000 0.00048 0.00048 -3.13263 D75 3.13398 0.00001 0.00000 -0.00119 -0.00119 3.13278 D76 -0.00332 -0.00001 0.00000 -0.00034 -0.00034 -0.00366 Item Value Threshold Converged? Maximum Force 0.001770 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.073684 0.001800 NO RMS Displacement 0.019706 0.001200 NO Predicted change in Energy=-1.253719D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073999 0.218905 0.906885 2 8 0 -0.174272 -0.765353 1.416218 3 6 0 1.013747 -0.344706 1.943152 4 6 0 1.468146 0.974023 1.921019 5 6 0 2.701781 1.292509 2.486249 6 6 0 3.514725 0.319430 3.068846 7 6 0 4.780918 0.644392 3.779106 8 6 0 5.946716 -0.089895 3.712734 9 6 0 6.436661 -0.908040 2.647894 10 6 0 7.588552 -1.713109 2.872453 11 6 0 8.125763 -2.512624 1.893454 12 6 0 7.539791 -2.532696 0.618344 13 6 0 6.420177 -1.730276 0.347763 14 6 0 5.884750 -0.940289 1.336429 15 1 0 5.036527 -0.313868 1.102063 16 1 0 5.992789 -1.734869 -0.644776 17 7 0 8.089013 -3.355272 -0.403514 18 8 0 9.072818 -4.072549 -0.139811 19 8 0 7.572984 -3.339257 -1.537144 20 1 0 8.993862 -3.124788 2.091322 21 1 0 8.049084 -1.698481 3.853533 22 1 0 6.629059 0.021963 4.550525 23 1 0 4.643092 1.210347 4.690493 24 6 0 3.038374 -1.001714 3.078299 25 6 0 1.810576 -1.332365 2.529089 26 1 0 1.451169 -2.354286 2.550360 27 1 0 3.637487 -1.779923 3.535100 28 1 0 3.069500 2.307960 2.456097 29 1 0 0.879135 1.757917 1.465421 30 1 0 -1.977698 -0.319047 0.630328 31 1 0 -1.312589 0.966493 1.667263 32 1 0 -0.660745 0.713412 0.024046 33 8 0 5.159305 2.675203 2.969602 34 1 0 6.085130 2.626343 3.236577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427478 0.000000 3 C 2.397955 1.366013 0.000000 4 C 2.839220 2.444951 1.394996 0.000000 5 C 4.231256 3.694785 2.413480 1.393834 0.000000 6 C 5.073516 4.185287 2.821906 2.436079 1.395414 7 C 6.535346 5.667850 4.305882 3.812559 2.532656 8 C 7.566940 6.572421 5.246955 4.939611 3.734289 9 C 7.791735 6.726204 5.497455 5.362523 4.337958 10 C 9.090430 7.954891 6.779689 6.751686 5.750080 11 C 9.647289 8.495368 7.435261 7.515406 6.652069 12 C 9.047206 7.954047 7.009399 7.131544 6.444192 13 C 7.763672 6.749773 5.804702 5.857558 5.247554 14 C 7.067703 6.062071 4.944644 4.848992 4.054475 15 H 6.136812 5.239747 4.109883 3.881069 3.153959 16 H 7.494290 6.574214 5.781071 5.864622 5.458853 17 N 9.922332 8.848784 8.039262 8.245128 7.679510 18 O 11.066619 9.943211 9.120536 9.356599 8.733279 19 O 9.664580 8.681434 8.006459 8.236038 7.833873 20 H 10.674503 9.490910 8.451808 8.571211 7.697972 21 H 9.777000 8.627561 7.414730 7.361089 6.277670 22 H 8.523614 7.531869 6.201981 5.869902 4.615088 23 H 6.927032 6.150712 4.810220 4.219730 2.938390 24 C 4.807968 3.624841 2.412329 2.776409 2.393173 25 C 3.654963 2.345124 1.397759 2.409654 2.772372 26 H 3.962170 2.540284 2.144400 3.387329 3.855808 27 H 5.753340 4.477557 3.387943 3.859471 3.378680 28 H 4.892115 4.587882 3.394978 2.151751 1.080401 29 H 2.548578 2.734772 2.160410 1.081200 2.140264 30 H 1.087451 2.017216 3.266942 3.900225 5.285743 31 H 1.092697 2.087602 2.684622 2.792299 4.110011 32 H 1.093033 2.088431 2.757989 2.863320 4.207656 33 O 7.010156 6.534330 5.230593 4.197404 2.860926 34 H 7.904198 7.348293 6.018223 5.077145 3.713375 6 7 8 9 10 6 C 0.000000 7 C 1.487721 0.000000 8 C 2.548867 1.379372 0.000000 9 C 3.197123 2.535975 1.429437 0.000000 10 C 4.556956 3.776590 2.456933 1.423170 0.000000 11 C 5.537486 4.970957 3.731975 2.448864 1.373412 12 C 5.508243 5.262669 4.252107 2.824089 2.398981 13 C 4.477414 4.483339 3.773333 2.442733 2.781987 14 C 3.194554 3.113892 2.524645 1.423231 2.420653 15 H 2.566160 2.854847 2.773844 2.168642 3.406609 16 H 4.914462 5.167228 4.657892 3.423791 3.862361 17 N 6.817978 6.665966 5.674118 4.246210 3.698529 18 O 7.776719 7.485175 6.362087 4.973403 4.104112 19 O 7.146370 7.206081 6.384694 4.971578 4.699909 20 H 6.545161 5.899511 4.596156 3.429726 2.139603 21 H 5.024750 4.021877 2.650909 2.162930 1.083892 22 H 3.461638 2.097172 1.086277 2.126482 2.597504 23 H 2.167184 1.081632 2.084725 3.446254 4.530739 24 C 1.404429 2.497449 3.113258 3.426716 4.610051 25 C 2.433903 3.780613 4.477990 4.647024 5.800678 26 H 3.416994 4.646409 5.166094 5.191944 6.179184 27 H 2.154008 2.691519 2.867105 3.063118 4.006804 28 H 2.127895 2.728876 3.950597 4.660174 6.063347 29 H 3.403902 4.670866 5.843390 6.276278 7.684012 30 H 6.043239 7.518106 8.505885 8.672885 9.923894 31 H 5.068144 6.457125 7.615604 8.032833 9.373530 32 H 5.182718 6.611878 7.609879 7.738660 9.058273 33 O 2.874745 2.218708 2.969517 3.817691 5.016768 34 H 3.457884 2.433811 2.761129 3.600275 4.606919 11 12 13 14 15 11 C 0.000000 12 C 1.403450 0.000000 13 C 2.431100 1.403790 0.000000 14 C 2.793681 2.406360 1.374126 0.000000 15 H 3.873526 3.379869 2.118884 1.080191 0.000000 16 H 3.405450 2.150631 1.080655 2.137336 2.446452 17 N 2.446929 1.422135 2.447456 3.703825 4.564490 18 O 2.732114 2.301330 3.572181 4.706816 5.653458 19 O 3.571818 2.301688 2.733250 4.106410 4.748896 20 H 1.080506 2.152803 3.407127 3.874078 4.953828 21 H 2.123822 3.379607 3.865847 3.405145 4.308508 22 H 3.965385 4.776794 4.558199 3.436617 3.813244 23 H 5.814889 6.243688 5.537563 4.173331 3.918527 24 C 5.437668 5.353321 4.407179 3.337625 2.893312 25 C 6.455898 6.157568 5.115167 4.263221 3.671579 26 H 6.708711 6.390293 5.471002 4.809330 4.372146 27 H 4.834922 4.929717 4.231424 3.254125 3.166433 28 H 7.008594 6.840525 5.655039 4.441892 3.546348 29 H 8.422253 7.968139 6.642274 5.687982 4.659209 30 H 10.415718 9.771539 8.520312 7.918498 7.030072 31 H 10.061705 9.576492 8.295138 7.452983 6.501542 32 H 9.544878 8.839637 7.497723 6.877541 5.888661 33 O 6.072192 6.190100 5.279402 4.033027 3.526659 34 H 5.690091 5.965472 5.238094 4.046180 3.781608 16 17 18 19 20 16 H 0.000000 17 N 2.660464 0.000000 18 O 3.899528 1.245752 0.000000 19 O 2.422271 1.245657 2.177099 0.000000 20 H 4.292383 2.663847 2.425375 3.902648 0.000000 21 H 4.946156 4.568260 4.757208 5.654929 2.456083 22 H 5.521091 6.170873 6.688515 7.017728 4.641337 23 H 6.241881 7.659514 8.418034 8.250250 6.669204 24 C 4.809093 6.570480 7.496718 6.879616 6.399173 25 C 5.265580 7.218801 8.208032 7.332612 7.416469 26 H 5.587386 7.334052 8.263110 7.426606 7.595829 27 H 4.798004 6.149023 6.950103 6.606612 5.708232 28 H 5.874138 8.089813 9.137257 8.253387 8.046482 29 H 6.542319 9.034377 10.183691 8.933319 9.491120 30 H 8.195066 10.565329 11.695974 10.248665 11.418486 31 H 8.124742 10.552530 11.683927 10.380805 11.096907 32 H 7.121159 9.658947 10.847788 9.308905 10.593245 33 O 5.762565 7.505180 8.397392 7.893690 7.008216 34 H 5.838972 7.283235 8.074740 7.783990 6.545825 21 22 23 24 25 21 H 0.000000 22 H 2.337134 0.000000 23 H 4.556595 2.318602 0.000000 24 C 5.117977 4.013525 3.172933 0.000000 25 C 6.388049 5.397979 4.377236 1.385081 0.000000 26 H 6.757279 6.038027 5.241675 2.151137 1.083490 27 H 4.423824 3.636947 3.359746 1.083150 2.133066 28 H 6.542221 4.720474 2.945076 3.367796 3.852555 29 H 8.310110 6.752261 4.986812 3.857363 3.398355 30 H 10.622064 9.463641 7.915734 5.623129 4.356963 31 H 9.976111 8.501477 6.683527 4.979532 3.972613 32 H 9.815462 8.608621 7.081903 5.094467 4.070364 33 O 5.316132 3.420406 2.318134 4.246161 5.241053 34 H 4.789765 2.967341 2.489656 4.740313 5.868877 26 27 28 29 30 26 H 0.000000 27 H 2.465683 0.000000 28 H 4.936033 4.265870 0.000000 29 H 4.291215 4.940485 2.466108 0.000000 30 H 4.425590 6.488618 5.975685 3.629415 0.000000 31 H 4.409739 5.961113 4.650215 2.338963 1.780510 32 H 4.500356 6.084325 4.729924 2.353674 1.779864 33 O 6.262731 4.741716 2.183080 4.628589 8.085453 34 H 6.837482 5.049282 3.131220 5.567185 8.970901 31 32 33 34 31 H 0.000000 32 H 1.785809 0.000000 33 O 6.819179 6.811601 0.000000 34 H 7.742358 7.712748 0.964787 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.446364 -2.317274 0.412572 2 8 0 4.344687 -2.172315 -0.483524 3 6 0 3.552625 -1.066131 -0.361109 4 6 0 3.671251 -0.114345 0.651829 5 6 0 2.804767 0.976972 0.683554 6 6 0 1.799473 1.143230 -0.269820 7 6 0 0.934602 2.352281 -0.329044 8 6 0 -0.416571 2.356704 -0.606500 9 6 0 -1.390345 1.339914 -0.359130 10 6 0 -2.701023 1.498178 -0.890628 11 6 0 -3.692956 0.571427 -0.682154 12 6 0 -3.424084 -0.566335 0.094298 13 6 0 -2.152291 -0.744626 0.661203 14 6 0 -1.163905 0.183933 0.439632 15 1 0 -0.198660 0.039450 0.902492 16 1 0 -1.964286 -1.611817 1.278008 17 7 0 -4.444348 -1.531383 0.318377 18 8 0 -5.561733 -1.363956 -0.206330 19 8 0 -4.196120 -2.520871 1.033190 20 1 0 -4.677349 0.707311 -1.106417 21 1 0 -2.916886 2.377117 -1.487026 22 1 0 -0.819722 3.285911 -0.998981 23 1 0 1.462160 3.260107 -0.588780 24 6 0 1.697063 0.172129 -1.279224 25 6 0 2.556547 -0.912857 -1.329646 26 1 0 2.471936 -1.650594 -2.118655 27 1 0 0.936991 0.277595 -2.043672 28 1 0 2.877616 1.708192 1.475563 29 1 0 4.424798 -0.211429 1.421072 30 1 0 5.985450 -3.201379 0.080467 31 1 0 6.107738 -1.448581 0.368497 32 1 0 5.103727 -2.464978 1.439950 33 8 0 1.254397 3.147833 1.717293 34 1 0 0.457980 3.688062 1.648823 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5269392 0.1605147 0.1349402 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1422.9315402869 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.35D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.30D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001272 -0.000102 -0.000339 Ang= 0.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 20766483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1407. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2408 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1224. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2505 2304. Error on total polarization charges = 0.02543 SCF Done: E(RB3LYP) = -935.941389875 A.U. after 13 cycles NFock= 13 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 0.000207628 -0.000026213 -0.000450062 2 8 -0.000487940 0.000096728 0.001030999 3 6 0.000357787 -0.000117891 -0.000676105 4 6 -0.000059047 0.000037296 0.000084471 5 6 -0.000194501 -0.000165576 0.000072214 6 6 -0.000419988 0.001223126 0.000019085 7 6 0.000163555 -0.000928359 -0.000079426 8 6 -0.000120467 0.000032706 0.000119231 9 6 0.000297010 0.000056777 -0.000094775 10 6 -0.000021017 0.000003510 0.000016236 11 6 -0.000027639 -0.000062091 0.000004622 12 6 -0.000105042 0.000008699 0.000083999 13 6 0.000090475 -0.000035828 -0.000056899 14 6 0.000122577 -0.000178890 0.000112345 15 1 0.000092919 -0.000229833 0.000024044 16 1 0.000053154 0.000067800 -0.000033762 17 7 0.000033301 -0.000049886 -0.000064699 18 8 0.000096252 0.000140812 -0.000039852 19 8 -0.000113289 -0.000100060 0.000072147 20 1 0.000000162 -0.000003627 -0.000003118 21 1 0.000018499 0.000023949 -0.000010346 22 1 0.000114993 0.000113063 -0.000110169 23 1 0.000027745 0.000009238 -0.000033870 24 6 0.000109617 0.000015205 -0.000086445 25 6 0.000036919 -0.000007376 -0.000146542 26 1 0.000036107 -0.000014872 -0.000075686 27 1 -0.000044063 0.000013262 0.000065499 28 1 -0.000218806 0.000052147 0.000148403 29 1 -0.000027944 0.000009234 0.000026608 30 1 0.000049440 -0.000015710 -0.000154221 31 1 -0.000132023 -0.000091464 0.000042146 32 1 0.000074319 0.000116860 0.000100058 33 8 -0.000011656 0.000041376 0.000131521 34 1 0.000000960 -0.000034112 -0.000037651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223126 RMS 0.000231063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001732350 RMS 0.000265550 Search for a saddle point. Step number 50 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 24 25 28 33 34 36 37 38 39 40 41 42 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 --- -0.01250 0.00195 0.00286 0.00471 0.00707 Eigenvalues --- 0.01180 0.01253 0.01299 0.01477 0.01626 Eigenvalues --- 0.01729 0.01745 0.01786 0.01811 0.01993 Eigenvalues --- 0.02072 0.02203 0.02302 0.02332 0.02471 Eigenvalues --- 0.02541 0.02611 0.02734 0.02822 0.02951 Eigenvalues --- 0.03082 0.03316 0.03846 0.06245 0.07123 Eigenvalues --- 0.08520 0.08557 0.09702 0.10865 0.10915 Eigenvalues --- 0.11053 0.11251 0.11375 0.11557 0.11781 Eigenvalues --- 0.12228 0.12432 0.12573 0.12758 0.14712 Eigenvalues --- 0.17309 0.17588 0.17704 0.18272 0.18566 Eigenvalues --- 0.18947 0.19154 0.19725 0.19987 0.21880 Eigenvalues --- 0.21979 0.23268 0.24839 0.25713 0.27174 Eigenvalues --- 0.28011 0.31606 0.32100 0.32343 0.32882 Eigenvalues --- 0.33059 0.33834 0.34170 0.34760 0.35198 Eigenvalues --- 0.35329 0.35471 0.35529 0.35592 0.35866 Eigenvalues --- 0.36160 0.36518 0.36652 0.37170 0.38609 Eigenvalues --- 0.39309 0.40316 0.40755 0.42781 0.43695 Eigenvalues --- 0.44126 0.44719 0.46090 0.46356 0.48496 Eigenvalues --- 0.48577 0.51853 0.51882 0.52131 0.64431 Eigenvalues --- 2.12369 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D41 D36 1 0.79790 0.25155 -0.16875 0.16658 -0.15412 D32 D26 D40 D27 D35 1 -0.14547 -0.13834 0.13532 0.13197 0.13086 RFO step: Lambda0=2.053651633D-07 Lambda=-1.93802285D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01194022 RMS(Int)= 0.00004182 Iteration 2 RMS(Cart)= 0.00006904 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69754 0.00002 0.00000 0.00014 0.00014 2.69769 R2 2.05498 0.00001 0.00000 0.00002 0.00002 2.05501 R3 2.06490 -0.00000 0.00000 -0.00004 -0.00004 2.06485 R4 2.06553 -0.00001 0.00000 -0.00003 -0.00003 2.06550 R5 2.58139 0.00001 0.00000 -0.00004 -0.00004 2.58135 R6 2.63616 -0.00004 0.00000 0.00017 0.00017 2.63633 R7 2.64138 -0.00007 0.00000 -0.00020 -0.00020 2.64118 R8 2.63396 0.00002 0.00000 -0.00023 -0.00023 2.63373 R9 2.04317 0.00001 0.00000 0.00002 0.00002 2.04319 R10 2.63695 0.00015 0.00000 0.00070 0.00070 2.63765 R11 2.04166 -0.00003 0.00000 0.00020 0.00020 2.04186 R12 2.81139 0.00034 0.00000 -0.00034 -0.00034 2.81105 R13 2.65399 -0.00001 0.00000 -0.00006 -0.00006 2.65393 R14 2.60664 0.00057 0.00000 -0.00037 -0.00037 2.60627 R15 2.04399 -0.00005 0.00000 -0.00026 -0.00026 2.04373 R16 4.19275 -0.00007 0.00000 0.00249 0.00249 4.19525 R17 2.70125 0.00040 0.00000 0.00018 0.00018 2.70142 R18 2.05277 -0.00000 0.00000 -0.00002 -0.00002 2.05275 R19 2.68940 0.00006 0.00000 0.00009 0.00009 2.68949 R20 2.68952 -0.00010 0.00000 -0.00053 -0.00053 2.68898 R21 2.59537 -0.00000 0.00000 0.00001 0.00001 2.59539 R22 2.04826 -0.00000 0.00000 -0.00001 -0.00001 2.04825 R23 2.65214 -0.00009 0.00000 0.00001 0.00001 2.65214 R24 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R25 2.65278 -0.00011 0.00000 -0.00017 -0.00017 2.65261 R26 2.68745 0.00004 0.00000 0.00014 0.00014 2.68759 R27 2.59672 0.00007 0.00000 0.00011 0.00011 2.59683 R28 2.04214 0.00001 0.00000 0.00000 0.00000 2.04214 R29 2.04126 -0.00021 0.00000 -0.00011 -0.00011 2.04115 R30 2.35413 -0.00001 0.00000 -0.00007 -0.00007 2.35406 R31 2.35395 -0.00002 0.00000 -0.00008 -0.00008 2.35387 R32 4.38064 0.00006 0.00000 -0.00482 -0.00482 4.37581 R33 2.61742 0.00001 0.00000 0.00001 0.00001 2.61744 R34 2.04686 -0.00001 0.00000 -0.00006 -0.00006 2.04680 R35 2.04750 -0.00000 0.00000 -0.00001 -0.00001 2.04749 R36 1.82318 -0.00001 0.00000 0.00004 0.00004 1.82322 A1 1.84776 0.00001 0.00000 0.00005 0.00005 1.84781 A2 1.94021 0.00000 0.00000 -0.00008 -0.00008 1.94014 A3 1.94103 -0.00001 0.00000 -0.00002 -0.00002 1.94102 A4 1.91131 -0.00001 0.00000 0.00002 0.00002 1.91133 A5 1.90984 0.00000 0.00000 -0.00002 -0.00002 1.90983 A6 1.91248 -0.00000 0.00000 0.00003 0.00003 1.91252 A7 2.06403 -0.00001 0.00000 0.00006 0.00006 2.06408 A8 2.17520 -0.00001 0.00000 -0.00017 -0.00017 2.17503 A9 2.02629 0.00004 0.00000 0.00016 0.00016 2.02645 A10 2.08166 -0.00003 0.00000 0.00001 0.00001 2.08166 A11 2.09193 0.00002 0.00000 -0.00001 -0.00001 2.09193 A12 2.11136 -0.00002 0.00000 -0.00018 -0.00018 2.11118 A13 2.07988 -0.00000 0.00000 0.00019 0.00019 2.08007 A14 2.12421 0.00006 0.00000 0.00012 0.00012 2.12433 A15 2.09981 -0.00016 0.00000 -0.00077 -0.00077 2.09903 A16 2.05871 0.00011 0.00000 0.00066 0.00066 2.05937 A17 2.14461 0.00057 0.00000 -0.00066 -0.00066 2.14395 A18 2.05014 -0.00017 0.00000 -0.00038 -0.00039 2.04976 A19 2.08396 -0.00039 0.00000 0.00060 0.00059 2.08455 A20 2.18961 0.00122 0.00000 0.00082 0.00082 2.19043 A21 1.99118 -0.00044 0.00000 -0.00056 -0.00057 1.99062 A22 1.74253 -0.00055 0.00000 -0.00030 -0.00030 1.74223 A23 2.01172 -0.00065 0.00000 0.00109 0.00109 2.01281 A24 1.90240 -0.00010 0.00000 0.00028 0.00028 1.90268 A25 2.25262 0.00173 0.00000 -0.00013 -0.00013 2.25249 A26 2.02524 -0.00083 0.00000 -0.00003 -0.00003 2.02521 A27 2.00223 -0.00089 0.00000 -0.00004 -0.00004 2.00218 A28 2.07562 -0.00058 0.00000 -0.00016 -0.00016 2.07546 A29 2.17304 0.00079 0.00000 0.00018 0.00018 2.17322 A30 2.03359 -0.00020 0.00000 -0.00011 -0.00011 2.03348 A31 2.13344 0.00013 0.00000 0.00010 0.00010 2.13354 A32 2.07041 -0.00007 0.00000 -0.00002 -0.00002 2.07038 A33 2.07930 -0.00007 0.00000 -0.00008 -0.00008 2.07922 A34 2.08593 -0.00002 0.00000 -0.00009 -0.00009 2.08584 A35 2.11009 0.00001 0.00000 0.00001 0.00001 2.11010 A36 2.08716 0.00001 0.00000 0.00008 0.00008 2.08724 A37 2.09434 -0.00004 0.00000 -0.00002 -0.00002 2.09432 A38 2.09423 0.00004 0.00000 0.00016 0.00016 2.09439 A39 2.09456 -0.00001 0.00000 -0.00014 -0.00014 2.09442 A40 2.09521 0.00002 0.00000 -0.00003 -0.00003 2.09519 A41 2.08292 -0.00001 0.00000 0.00006 0.00006 2.08298 A42 2.10501 -0.00000 0.00000 -0.00004 -0.00004 2.10497 A43 2.12341 0.00011 0.00000 0.00016 0.00016 2.12357 A44 2.08438 0.00001 0.00000 0.00015 0.00015 2.08453 A45 2.07517 -0.00011 0.00000 -0.00031 -0.00031 2.07487 A46 2.07822 0.00001 0.00000 0.00007 0.00007 2.07829 A47 2.07887 -0.00004 0.00000 -0.00014 -0.00014 2.07873 A48 2.12610 0.00003 0.00000 0.00007 0.00007 2.12617 A49 2.12065 0.00011 0.00000 0.00025 0.00025 2.12090 A50 2.08414 -0.00005 0.00000 -0.00010 -0.00010 2.08404 A51 2.07833 -0.00006 0.00000 -0.00016 -0.00016 2.07817 A52 2.09772 0.00001 0.00000 0.00001 0.00001 2.09774 A53 2.07782 -0.00000 0.00000 0.00002 0.00001 2.07783 A54 2.10763 -0.00001 0.00000 -0.00003 -0.00003 2.10760 A55 1.58714 -0.00001 0.00000 0.00230 0.00230 1.58944 A56 1.54706 -0.00003 0.00000 -0.00260 -0.00260 1.54446 D1 -3.05030 -0.00031 0.00000 0.00385 0.00385 -3.04645 D2 -0.97613 -0.00032 0.00000 0.00387 0.00387 -0.97226 D3 1.16003 -0.00032 0.00000 0.00385 0.00385 1.16388 D4 -0.09883 0.00038 0.00000 -0.00501 -0.00501 -0.10384 D5 3.05170 0.00030 0.00000 -0.00507 -0.00507 3.04664 D6 -3.13811 -0.00003 0.00000 -0.00052 -0.00052 -3.13863 D7 -0.00248 0.00000 0.00000 0.00007 0.00007 -0.00241 D8 -0.00573 0.00005 0.00000 -0.00046 -0.00046 -0.00619 D9 3.12991 0.00008 0.00000 0.00013 0.00013 3.13003 D10 3.13099 0.00005 0.00000 0.00072 0.00072 3.13171 D11 -0.01566 0.00006 0.00000 -0.00048 -0.00048 -0.01614 D12 -0.00217 -0.00002 0.00000 0.00067 0.00067 -0.00150 D13 3.13436 -0.00001 0.00000 -0.00053 -0.00053 3.13384 D14 0.01234 -0.00000 0.00000 0.00024 0.00024 0.01259 D15 3.12071 0.00008 0.00000 0.00045 0.00045 3.12116 D16 -3.12340 -0.00003 0.00000 -0.00034 -0.00034 -3.12373 D17 -0.01503 0.00005 0.00000 -0.00013 -0.00013 -0.01516 D18 -3.04986 -0.00007 0.00000 0.00485 0.00485 -3.04501 D19 -0.01054 -0.00007 0.00000 -0.00021 -0.00021 -0.01075 D20 0.12420 -0.00014 0.00000 0.00467 0.00467 0.12887 D21 -3.11966 -0.00014 0.00000 -0.00039 -0.00039 -3.12005 D22 -2.45392 -0.00026 0.00000 -0.01260 -0.01260 -2.46652 D23 1.15618 -0.00036 0.00000 -0.01613 -0.01613 1.14006 D24 -0.32552 -0.00014 0.00000 -0.01196 -0.01196 -0.33748 D25 0.79184 -0.00028 0.00000 -0.00739 -0.00739 0.78445 D26 -1.88124 -0.00037 0.00000 -0.01092 -0.01091 -1.89216 D27 2.92023 -0.00015 0.00000 -0.00675 -0.00675 2.91349 D28 0.00244 0.00010 0.00000 0.00042 0.00042 0.00286 D29 -3.12649 0.00004 0.00000 0.00147 0.00147 -3.12502 D30 3.04546 0.00016 0.00000 -0.00453 -0.00453 3.04092 D31 -0.08347 0.00010 0.00000 -0.00348 -0.00348 -0.08696 D32 0.50170 -0.00034 0.00000 0.00066 0.00066 0.50235 D33 -2.72971 -0.00030 0.00000 -0.00223 -0.00223 -2.73194 D34 -3.11321 -0.00019 0.00000 0.00384 0.00384 -3.10938 D35 -0.06143 -0.00015 0.00000 0.00095 0.00095 -0.06049 D36 -1.55508 -0.00037 0.00000 0.00018 0.00018 -1.55490 D37 1.49670 -0.00033 0.00000 -0.00271 -0.00271 1.49399 D38 -2.82105 -0.00044 0.00000 -0.01105 -0.01105 -2.83210 D39 -0.49926 0.00061 0.00000 -0.01010 -0.01010 -0.50936 D40 -3.00032 -0.00015 0.00000 -0.00094 -0.00094 -3.00126 D41 0.18966 -0.00026 0.00000 0.00112 0.00112 0.19078 D42 0.23011 -0.00019 0.00000 0.00191 0.00191 0.23202 D43 -2.86310 -0.00030 0.00000 0.00397 0.00397 -2.85912 D44 -3.12851 -0.00010 0.00000 0.00273 0.00273 -3.12578 D45 0.02281 -0.00011 0.00000 0.00321 0.00321 0.02603 D46 -0.03147 0.00003 0.00000 0.00084 0.00084 -0.03064 D47 3.11985 0.00002 0.00000 0.00132 0.00132 3.12117 D48 3.11799 0.00009 0.00000 -0.00184 -0.00184 3.11615 D49 -0.00051 0.00001 0.00000 -0.00224 -0.00224 -0.00275 D50 0.02373 -0.00001 0.00000 0.00018 0.00018 0.02390 D51 -3.09478 -0.00008 0.00000 -0.00022 -0.00022 -3.09500 D52 0.01522 -0.00004 0.00000 -0.00117 -0.00117 0.01405 D53 -3.12804 -0.00001 0.00000 0.00006 0.00006 -3.12797 D54 -3.13614 -0.00003 0.00000 -0.00166 -0.00166 -3.13781 D55 0.00378 0.00001 0.00000 -0.00042 -0.00042 0.00335 D56 0.00993 0.00003 0.00000 0.00049 0.00049 0.01043 D57 3.13989 0.00003 0.00000 0.00066 0.00066 3.14054 D58 -3.13001 -0.00000 0.00000 -0.00073 -0.00073 -3.13074 D59 -0.00006 -0.00001 0.00000 -0.00057 -0.00057 -0.00062 D60 -0.01738 -0.00001 0.00000 0.00049 0.00049 -0.01689 D61 3.11449 -0.00003 0.00000 -0.00043 -0.00043 3.11406 D62 3.13585 -0.00001 0.00000 0.00033 0.00033 3.13618 D63 -0.01546 -0.00002 0.00000 -0.00060 -0.00060 -0.01605 D64 0.02663 -0.00017 0.00000 -0.01821 -0.01821 0.00842 D65 -3.11552 -0.00018 0.00000 -0.01826 -0.01826 -3.13378 D66 -3.12660 -0.00017 0.00000 -0.01805 -0.01805 3.13854 D67 0.01444 -0.00018 0.00000 -0.01810 -0.01810 -0.00366 D68 -0.00016 -0.00001 0.00000 -0.00083 -0.00083 -0.00099 D69 3.11846 0.00007 0.00000 -0.00042 -0.00042 3.11804 D70 -3.13191 0.00001 0.00000 0.00011 0.00011 -3.13180 D71 -0.01329 0.00009 0.00000 0.00051 0.00051 -0.01278 D72 1.65198 0.00005 0.00000 0.00999 0.00999 1.66196 D73 0.00382 -0.00006 0.00000 -0.00066 -0.00066 0.00316 D74 -3.13263 -0.00007 0.00000 0.00056 0.00056 -3.13207 D75 3.13278 0.00000 0.00000 -0.00170 -0.00171 3.13108 D76 -0.00366 -0.00001 0.00000 -0.00049 -0.00049 -0.00415 Item Value Threshold Converged? Maximum Force 0.001732 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.045281 0.001800 NO RMS Displacement 0.011924 0.001200 NO Predicted change in Energy=-9.613586D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.085459 0.225280 0.920468 2 8 0 -0.179234 -0.761287 1.413773 3 6 0 1.010250 -0.342209 1.938585 4 6 0 1.462209 0.977550 1.923337 5 6 0 2.697240 1.294585 2.486024 6 6 0 3.514542 0.319047 3.059225 7 6 0 4.779402 0.643276 3.771815 8 6 0 5.944634 -0.091941 3.710005 9 6 0 6.437098 -0.911842 2.647554 10 6 0 7.588346 -1.716706 2.876397 11 6 0 8.129944 -2.515517 1.899232 12 6 0 7.548394 -2.536103 0.622103 13 6 0 6.429225 -1.734537 0.347635 14 6 0 5.890203 -0.944398 1.334303 15 1 0 5.042644 -0.318440 1.096595 16 1 0 6.005459 -1.739149 -0.646456 17 7 0 8.101475 -3.358493 -0.397926 18 8 0 9.096780 -4.060467 -0.136391 19 8 0 7.577056 -3.357517 -1.527763 20 1 0 8.997379 -3.127535 2.100424 21 1 0 8.044530 -1.702845 3.859513 22 1 0 6.625711 0.022573 4.548453 23 1 0 4.639958 1.213746 4.679970 24 6 0 3.040325 -1.002863 3.061658 25 6 0 1.811202 -1.332208 2.514612 26 1 0 1.453517 -2.354818 2.531022 27 1 0 3.641859 -1.782831 3.512160 28 1 0 3.062171 2.311292 2.461078 29 1 0 0.869714 1.763271 1.475443 30 1 0 -1.990258 -0.312328 0.646804 31 1 0 -1.319299 0.965679 1.689275 32 1 0 -0.680714 0.728328 0.038533 33 8 0 5.161501 2.673996 2.960209 34 1 0 6.084520 2.630905 3.237753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427553 0.000000 3 C 2.398041 1.365989 0.000000 4 C 2.839414 2.444902 1.395085 0.000000 5 C 4.231216 3.694649 2.413445 1.393711 0.000000 6 C 5.073764 4.185525 2.822157 2.436378 1.395785 7 C 6.534638 5.667560 4.305626 3.812136 2.532363 8 C 7.569964 6.574380 5.248687 4.942482 3.737131 9 C 7.801586 6.732067 5.502527 5.370644 4.345221 10 C 9.101201 7.961620 6.785284 6.759948 5.757011 11 C 9.664036 8.506199 7.444115 7.527336 6.661492 12 C 9.069602 7.968246 7.020942 7.147070 6.456165 13 C 7.787137 6.764288 5.816786 5.874479 5.260799 14 C 7.085144 6.072718 4.953961 4.862918 4.066266 15 H 6.154697 5.250211 4.119431 3.896486 3.167535 16 H 7.522989 6.591751 5.795343 5.884337 5.473599 17 N 9.948937 8.865544 8.052498 8.262529 7.692467 18 O 11.097863 9.966545 9.139088 9.376074 8.746871 19 O 9.688624 8.692127 8.014399 8.251924 7.846346 20 H 10.690991 9.501623 8.460405 8.582649 7.706853 21 H 9.783269 8.631249 7.417708 7.366156 6.282083 22 H 8.524407 7.533122 6.203054 5.870687 4.615681 23 H 6.920355 6.147634 4.807386 4.213419 2.931567 24 C 4.807819 3.624837 2.412252 2.776376 2.393184 25 C 3.654820 2.345130 1.397652 2.409644 2.772349 26 H 3.961967 2.540366 2.144309 3.387334 3.855776 27 H 5.752991 4.477446 3.387756 3.859396 3.378720 28 H 4.891601 4.587406 3.394767 2.151258 1.080505 29 H 2.548748 2.734500 2.160393 1.081211 2.140279 30 H 1.087462 2.017328 3.266900 3.900365 5.285597 31 H 1.092674 2.087598 2.683193 2.791364 4.107989 32 H 1.093017 2.088474 2.759639 2.864737 4.209683 33 O 7.012936 6.535754 5.232025 4.199737 2.863600 34 H 7.909832 7.353127 6.022911 5.082030 3.718133 6 7 8 9 10 6 C 0.000000 7 C 1.487542 0.000000 8 C 2.549073 1.379177 0.000000 9 C 3.197795 2.535806 1.429532 0.000000 10 C 4.557806 3.776434 2.456940 1.423217 0.000000 11 C 5.539158 4.970983 3.732051 2.448977 1.373419 12 C 5.510300 5.262742 4.252190 2.824120 2.398927 13 C 4.479431 4.483405 3.773392 2.442646 2.781819 14 C 3.196155 3.113848 2.524600 1.422948 2.420372 15 H 2.567761 2.854995 2.773951 2.168433 3.406383 16 H 4.916595 5.167232 4.657870 3.423631 3.862192 17 N 6.820274 6.666113 5.674278 4.246316 3.698643 18 O 7.781612 7.485922 6.362389 4.973741 4.104325 19 O 7.145740 7.205466 6.384592 4.971328 4.699895 20 H 6.546734 5.899482 4.596176 3.429822 2.139613 21 H 5.024868 4.021571 2.650835 2.162954 1.083888 22 H 3.461946 2.096973 1.086266 2.126529 2.597601 23 H 2.166532 1.081493 2.085145 3.446528 4.531382 24 C 1.404398 2.497696 3.112097 3.423132 4.607428 25 C 2.434053 3.780649 4.478000 4.646858 5.801217 26 H 3.417071 4.646466 5.165341 5.189590 6.177589 27 H 2.153892 2.692103 2.863743 3.052790 3.997916 28 H 2.128723 2.729321 3.955242 4.670493 6.073180 29 H 3.404301 4.670479 5.847213 6.286958 7.694994 30 H 6.043280 7.517125 8.508483 8.682324 9.934435 31 H 5.065660 6.452524 7.613582 8.037728 9.378197 32 H 5.185775 6.614945 7.618910 7.756314 9.077941 33 O 2.875424 2.220028 2.970841 3.818787 5.017456 34 H 3.461408 2.437052 2.767034 3.608837 4.614520 11 12 13 14 15 11 C 0.000000 12 C 1.403453 0.000000 13 C 2.431013 1.403702 0.000000 14 C 2.793564 2.406315 1.374183 0.000000 15 H 3.873344 3.379639 2.118698 1.080132 0.000000 16 H 3.405394 2.150587 1.080655 2.137363 2.446152 17 N 2.447111 1.422211 2.447348 3.703808 4.564205 18 O 2.732289 2.301412 3.572125 4.706906 5.653233 19 O 3.571966 2.301623 2.732892 4.106098 4.748315 20 H 1.080504 2.152855 3.407070 3.873960 4.953647 21 H 2.123779 3.379541 3.865683 3.404857 4.308320 22 H 3.965223 4.776441 4.557732 3.436097 3.812836 23 H 5.815489 6.243930 5.537417 4.173031 3.917949 24 C 5.435400 5.350228 4.402944 3.333013 2.887765 25 C 6.457972 6.160058 5.117010 4.264009 3.671609 26 H 6.708178 6.389394 5.468967 4.806829 4.368781 27 H 4.825067 4.917404 4.217341 3.240537 3.153029 28 H 7.021117 6.856039 5.672075 4.457231 3.563646 29 H 8.437924 7.988590 6.664442 5.705848 4.678716 30 H 10.432693 9.794471 8.543996 7.935605 7.047273 31 H 10.072288 9.593608 8.314493 7.466680 6.517249 32 H 9.571438 8.872163 7.530769 6.903186 5.913716 33 O 6.071933 6.189437 5.278999 4.033280 3.527301 34 H 5.697461 5.973485 5.246779 4.055080 3.790606 16 17 18 19 20 16 H 0.000000 17 N 2.660324 0.000000 18 O 3.899352 1.245713 0.000000 19 O 2.421927 1.245612 2.177066 0.000000 20 H 4.292383 2.664158 2.425611 3.903070 0.000000 21 H 4.945997 4.568392 4.757401 5.655017 2.456024 22 H 5.520458 6.170588 6.687687 7.017868 4.641210 23 H 6.241395 7.659798 8.418903 8.249785 6.669925 24 C 4.804607 6.567568 7.500474 6.869433 6.397241 25 C 5.267803 7.221927 8.218933 7.327192 7.418617 26 H 5.585302 7.333583 8.273077 7.414639 7.595549 27 H 4.783577 6.136747 6.946634 6.585305 5.699370 28 H 5.892860 8.106476 9.152195 8.272269 8.058387 29 H 6.568507 9.057613 10.207769 8.957129 9.506288 30 H 8.224344 10.593094 11.729635 10.273043 11.435321 31 H 8.150081 10.573828 11.708540 10.401177 11.106632 32 H 7.159788 9.696362 10.888643 9.345490 10.620007 33 O 5.761610 7.504095 8.392159 7.896578 7.007920 34 H 5.847282 7.291033 8.076696 7.797372 6.552701 21 22 23 24 25 21 H 0.000000 22 H 2.337681 0.000000 23 H 4.557496 2.319355 0.000000 24 C 5.115527 4.014607 3.176651 0.000000 25 C 6.387527 5.399207 4.378643 1.385089 0.000000 26 H 6.755103 6.039338 5.244619 2.151120 1.083485 27 H 4.417076 3.638236 3.367411 1.083118 2.132948 28 H 6.549261 4.721672 2.935558 3.368204 3.852646 29 H 8.317195 6.753142 4.978525 3.857347 3.398274 30 H 10.627888 9.464140 7.909177 5.622732 4.356599 31 H 9.975582 8.496324 6.672221 4.976436 3.970076 32 H 9.830584 8.615180 7.077296 5.097298 4.072644 33 O 5.317644 3.420011 2.315581 4.246053 5.241443 34 H 4.796834 2.968875 2.484972 4.743669 5.872856 26 27 28 29 30 26 H 0.000000 27 H 2.465490 0.000000 28 H 4.936116 4.266457 0.000000 29 H 4.291122 4.940429 2.465496 0.000000 30 H 4.425113 6.487941 5.975116 3.629627 0.000000 31 H 4.407124 5.957374 4.647970 2.339584 1.780515 32 H 4.502581 6.087417 4.731140 2.353645 1.779850 33 O 6.262772 4.741019 2.188121 4.631780 8.088116 34 H 6.841278 5.052025 3.136873 5.572497 8.976506 31 32 33 34 31 H 0.000000 32 H 1.785798 0.000000 33 O 6.821611 6.815665 0.000000 34 H 7.745146 7.721606 0.964806 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.466627 -2.301855 0.406817 2 8 0 4.354340 -2.169842 -0.478225 3 6 0 3.558814 -1.066031 -0.357116 4 6 0 3.681031 -0.107498 0.649134 5 6 0 2.811065 0.980911 0.680002 6 6 0 1.798233 1.137806 -0.267506 7 6 0 0.933361 2.346408 -0.331189 8 6 0 -0.416992 2.351116 -0.611640 9 6 0 -1.391993 1.335482 -0.363805 10 6 0 -2.701724 1.493953 -0.897696 11 6 0 -3.695799 0.570100 -0.686535 12 6 0 -3.429716 -0.565496 0.094042 13 6 0 -2.158831 -0.744150 0.662650 14 6 0 -1.168710 0.182200 0.439231 15 1 0 -0.204415 0.037489 0.903861 16 1 0 -1.973012 -1.609338 1.282921 17 7 0 -4.451806 -1.528172 0.320469 18 8 0 -5.574304 -1.350795 -0.189762 19 8 0 -4.199808 -2.525554 1.022806 20 1 0 -4.679337 0.706078 -1.112743 21 1 0 -2.914973 2.370473 -1.498572 22 1 0 -0.819094 3.280508 -1.004729 23 1 0 1.462395 3.253992 -0.588178 24 6 0 1.692609 0.159919 -1.269961 25 6 0 2.555360 -0.922527 -1.319362 26 1 0 2.468250 -1.665171 -2.103474 27 1 0 0.927808 0.258462 -2.030562 28 1 0 2.887672 1.717164 1.467120 29 1 0 4.440552 -0.197085 1.413411 30 1 0 6.008122 -3.184369 0.074362 31 1 0 6.121515 -1.429012 0.350223 32 1 0 5.136079 -2.445473 1.438708 33 8 0 1.249938 3.146913 1.715149 34 1 0 0.459757 3.695683 1.642229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5290318 0.1600055 0.1346303 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1422.5874634606 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.34D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.32D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000812 -0.000062 -0.000212 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 20813868. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1599 1319. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 1932 1830. Error on total polarization charges = 0.02544 SCF Done: E(RB3LYP) = -935.941403557 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 0.000228503 -0.000034931 -0.000467093 2 8 -0.000501792 0.000086310 0.001064929 3 6 0.000322138 -0.000062112 -0.000728889 4 6 -0.000070711 -0.000007211 0.000088851 5 6 -0.000042376 -0.000186828 0.000030172 6 6 -0.000609712 0.001358452 0.000208990 7 6 0.000063504 -0.000924530 -0.000223940 8 6 -0.000134078 0.000046877 0.000081207 9 6 0.000525999 0.000104286 0.000009872 10 6 -0.000046573 -0.000018210 0.000038872 11 6 -0.000005808 -0.000018631 -0.000027943 12 6 -0.000069383 -0.000007000 0.000082810 13 6 -0.000006402 -0.000086366 0.000000220 14 6 0.000033041 -0.000245436 -0.000034232 15 1 0.000088136 -0.000157542 0.000017819 16 1 0.000050346 0.000066198 -0.000029480 17 7 0.000028371 -0.000030078 -0.000041212 18 8 0.000050042 0.000061877 -0.000006229 19 8 -0.000055952 -0.000037010 0.000024020 20 1 0.000007079 0.000000555 -0.000006208 21 1 0.000032834 0.000045610 -0.000015080 22 1 0.000093199 0.000050512 -0.000080994 23 1 0.000059681 -0.000061652 0.000058744 24 6 0.000126311 -0.000012153 -0.000101978 25 6 0.000055308 -0.000036645 -0.000133846 26 1 0.000040626 -0.000018019 -0.000082620 27 1 -0.000039205 0.000001242 0.000063490 28 1 -0.000165898 -0.000005979 0.000207202 29 1 -0.000004894 0.000014278 0.000024218 30 1 0.000060740 -0.000017886 -0.000157780 31 1 -0.000135268 -0.000091383 0.000047876 32 1 0.000076403 0.000121795 0.000096403 33 8 -0.000072211 0.000194835 0.000069268 34 1 0.000017998 -0.000093224 -0.000077439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358452 RMS 0.000248493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001781946 RMS 0.000265233 Search for a saddle point. Step number 51 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 24 25 28 33 34 35 36 37 38 39 40 41 42 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 --- -0.01202 0.00154 0.00238 0.00418 0.00704 Eigenvalues --- 0.01250 0.01289 0.01331 0.01481 0.01620 Eigenvalues --- 0.01733 0.01747 0.01786 0.01813 0.01994 Eigenvalues --- 0.02075 0.02209 0.02300 0.02333 0.02471 Eigenvalues --- 0.02541 0.02611 0.02735 0.02822 0.02951 Eigenvalues --- 0.03083 0.03315 0.03849 0.06246 0.07133 Eigenvalues --- 0.08520 0.08557 0.09701 0.10865 0.10915 Eigenvalues --- 0.11054 0.11251 0.11379 0.11559 0.11784 Eigenvalues --- 0.12243 0.12431 0.12574 0.12758 0.14713 Eigenvalues --- 0.17310 0.17587 0.17705 0.18272 0.18569 Eigenvalues --- 0.18957 0.19157 0.19725 0.19989 0.21880 Eigenvalues --- 0.21980 0.23262 0.24840 0.25716 0.27174 Eigenvalues --- 0.28014 0.31607 0.32100 0.32341 0.32882 Eigenvalues --- 0.33061 0.33835 0.34170 0.34762 0.35199 Eigenvalues --- 0.35328 0.35472 0.35528 0.35592 0.35866 Eigenvalues --- 0.36162 0.36518 0.36656 0.37170 0.38612 Eigenvalues --- 0.39315 0.40315 0.40755 0.42780 0.43696 Eigenvalues --- 0.44126 0.44717 0.46089 0.46355 0.48496 Eigenvalues --- 0.48576 0.51853 0.51882 0.52131 0.64431 Eigenvalues --- 2.10858 Eigenvectors required to have negative eigenvalues: R16 R32 D41 D23 D36 1 0.79358 0.24107 0.17641 -0.17114 -0.15133 D40 D32 D26 D43 D27 1 0.14310 -0.14124 -0.13887 0.13835 0.13489 RFO step: Lambda0=2.458094253D-07 Lambda=-1.92038625D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02157159 RMS(Int)= 0.00013624 Iteration 2 RMS(Cart)= 0.00021668 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69769 -0.00001 0.00000 0.00012 0.00012 2.69781 R2 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05500 R3 2.06485 0.00000 0.00000 -0.00005 -0.00005 2.06481 R4 2.06550 0.00000 0.00000 -0.00001 -0.00001 2.06549 R5 2.58135 -0.00001 0.00000 -0.00027 -0.00027 2.58108 R6 2.63633 -0.00004 0.00000 0.00021 0.00021 2.63654 R7 2.64118 -0.00003 0.00000 0.00024 0.00024 2.64142 R8 2.63373 0.00003 0.00000 -0.00030 -0.00030 2.63343 R9 2.04319 0.00000 0.00000 0.00001 0.00001 2.04320 R10 2.63765 -0.00006 0.00000 -0.00012 -0.00012 2.63753 R11 2.04186 -0.00006 0.00000 0.00019 0.00019 2.04204 R12 2.81105 0.00022 0.00000 -0.00142 -0.00142 2.80962 R13 2.65393 0.00002 0.00000 0.00009 0.00009 2.65402 R14 2.60627 0.00062 0.00000 0.00026 0.00026 2.60653 R15 2.04373 -0.00004 0.00000 0.00004 0.00004 2.04377 R16 4.19525 -0.00003 0.00000 0.00679 0.00679 4.20204 R17 2.70142 0.00041 0.00000 0.00061 0.00061 2.70203 R18 2.05275 0.00000 0.00000 -0.00001 -0.00001 2.05273 R19 2.68949 0.00003 0.00000 0.00000 0.00000 2.68949 R20 2.68898 0.00005 0.00000 0.00059 0.00059 2.68957 R21 2.59539 -0.00000 0.00000 0.00003 0.00003 2.59542 R22 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 R23 2.65214 -0.00009 0.00000 -0.00019 -0.00019 2.65195 R24 2.04186 0.00000 0.00000 0.00003 0.00003 2.04188 R25 2.65261 -0.00007 0.00000 0.00005 0.00005 2.65266 R26 2.68759 0.00003 0.00000 0.00008 0.00008 2.68767 R27 2.59683 0.00004 0.00000 -0.00010 -0.00010 2.59673 R28 2.04214 0.00001 0.00000 0.00002 0.00002 2.04216 R29 2.04115 -0.00016 0.00000 -0.00023 -0.00023 2.04093 R30 2.35406 0.00001 0.00000 -0.00001 -0.00001 2.35405 R31 2.35387 0.00000 0.00000 -0.00000 -0.00000 2.35386 R32 4.37581 0.00014 0.00000 0.00346 0.00346 4.37927 R33 2.61744 0.00001 0.00000 -0.00018 -0.00018 2.61726 R34 2.04680 0.00000 0.00000 -0.00012 -0.00012 2.04667 R35 2.04749 0.00000 0.00000 -0.00001 -0.00001 2.04748 R36 1.82322 -0.00000 0.00000 0.00003 0.00003 1.82325 A1 1.84781 -0.00000 0.00000 -0.00003 -0.00003 1.84778 A2 1.94014 0.00001 0.00000 -0.00009 -0.00009 1.94005 A3 1.94102 -0.00000 0.00000 -0.00004 -0.00004 1.94098 A4 1.91133 -0.00000 0.00000 0.00005 0.00005 1.91138 A5 1.90983 0.00000 0.00000 0.00001 0.00001 1.90984 A6 1.91252 -0.00000 0.00000 0.00010 0.00010 1.91262 A7 2.06408 -0.00002 0.00000 0.00006 0.00006 2.06414 A8 2.17503 0.00002 0.00000 -0.00016 -0.00016 2.17487 A9 2.02645 0.00002 0.00000 0.00000 0.00000 2.02646 A10 2.08166 -0.00004 0.00000 0.00015 0.00015 2.08182 A11 2.09193 0.00002 0.00000 -0.00026 -0.00026 2.09167 A12 2.11118 0.00000 0.00000 0.00009 0.00009 2.11127 A13 2.08007 -0.00002 0.00000 0.00017 0.00017 2.08024 A14 2.12433 0.00006 0.00000 0.00008 0.00008 2.12441 A15 2.09903 -0.00007 0.00000 0.00050 0.00050 2.09953 A16 2.05937 0.00002 0.00000 -0.00058 -0.00058 2.05879 A17 2.14395 0.00041 0.00000 -0.00325 -0.00325 2.14070 A18 2.04976 -0.00010 0.00000 0.00034 0.00034 2.05009 A19 2.08455 -0.00030 0.00000 0.00291 0.00291 2.08746 A20 2.19043 0.00123 0.00000 0.00023 0.00023 2.19066 A21 1.99062 -0.00039 0.00000 0.00068 0.00068 1.99130 A22 1.74223 -0.00066 0.00000 -0.00215 -0.00215 1.74008 A23 2.01281 -0.00071 0.00000 0.00001 0.00001 2.01282 A24 1.90268 -0.00002 0.00000 0.00138 0.00138 1.90406 A25 2.25249 0.00178 0.00000 0.00045 0.00045 2.25294 A26 2.02521 -0.00084 0.00000 0.00019 0.00019 2.02540 A27 2.00218 -0.00093 0.00000 -0.00094 -0.00094 2.00124 A28 2.07546 -0.00056 0.00000 -0.00046 -0.00046 2.07500 A29 2.17322 0.00075 0.00000 0.00071 0.00071 2.17393 A30 2.03348 -0.00018 0.00000 -0.00028 -0.00028 2.03320 A31 2.13354 0.00012 0.00000 0.00024 0.00024 2.13377 A32 2.07038 -0.00006 0.00000 -0.00017 -0.00017 2.07021 A33 2.07922 -0.00006 0.00000 -0.00007 -0.00007 2.07916 A34 2.08584 -0.00000 0.00000 -0.00003 -0.00004 2.08580 A35 2.11010 0.00001 0.00000 0.00002 0.00002 2.11012 A36 2.08724 -0.00000 0.00000 0.00002 0.00002 2.08726 A37 2.09432 -0.00002 0.00000 -0.00004 -0.00004 2.09428 A38 2.09439 0.00000 0.00000 0.00002 0.00002 2.09441 A39 2.09442 0.00002 0.00000 0.00002 0.00002 2.09444 A40 2.09519 0.00002 0.00000 0.00018 0.00018 2.09536 A41 2.08298 -0.00001 0.00000 -0.00011 -0.00011 2.08287 A42 2.10497 -0.00001 0.00000 -0.00007 -0.00007 2.10490 A43 2.12357 0.00007 0.00000 -0.00011 -0.00011 2.12346 A44 2.08453 0.00000 0.00000 0.00072 0.00072 2.08525 A45 2.07487 -0.00008 0.00000 -0.00061 -0.00061 2.07426 A46 2.07829 -0.00001 0.00000 -0.00003 -0.00003 2.07826 A47 2.07873 -0.00002 0.00000 -0.00005 -0.00005 2.07867 A48 2.12617 0.00003 0.00000 0.00008 0.00008 2.12625 A49 2.12090 0.00007 0.00000 -0.00035 -0.00035 2.12055 A50 2.08404 -0.00003 0.00000 0.00027 0.00027 2.08431 A51 2.07817 -0.00004 0.00000 0.00006 0.00006 2.07823 A52 2.09774 -0.00001 0.00000 0.00005 0.00005 2.09778 A53 2.07783 0.00001 0.00000 -0.00006 -0.00006 2.07777 A54 2.10760 -0.00000 0.00000 0.00001 0.00001 2.10761 A55 1.58944 -0.00004 0.00000 -0.00021 -0.00021 1.58923 A56 1.54446 -0.00006 0.00000 0.00200 0.00200 1.54646 D1 -3.04645 -0.00033 0.00000 0.00802 0.00802 -3.03843 D2 -0.97226 -0.00033 0.00000 0.00801 0.00801 -0.96425 D3 1.16388 -0.00033 0.00000 0.00805 0.00805 1.17192 D4 -0.10384 0.00040 0.00000 -0.00807 -0.00807 -0.11191 D5 3.04664 0.00034 0.00000 -0.00779 -0.00779 3.03885 D6 -3.13863 -0.00001 0.00000 0.00021 0.00021 -3.13842 D7 -0.00241 0.00000 0.00000 -0.00026 -0.00026 -0.00267 D8 -0.00619 0.00005 0.00000 -0.00008 -0.00008 -0.00627 D9 3.13003 0.00007 0.00000 -0.00056 -0.00056 3.12948 D10 3.13171 0.00003 0.00000 0.00031 0.00031 3.13202 D11 -0.01614 0.00006 0.00000 -0.00037 -0.00037 -0.01651 D12 -0.00150 -0.00002 0.00000 0.00058 0.00058 -0.00092 D13 3.13384 0.00000 0.00000 -0.00010 -0.00010 3.13373 D14 0.01259 -0.00000 0.00000 -0.00071 -0.00071 0.01188 D15 3.12116 0.00006 0.00000 -0.00104 -0.00104 3.12013 D16 -3.12373 -0.00002 0.00000 -0.00024 -0.00024 -3.12398 D17 -0.01516 0.00005 0.00000 -0.00057 -0.00057 -0.01573 D18 -3.04501 -0.00015 0.00000 0.00071 0.00071 -3.04431 D19 -0.01075 -0.00007 0.00000 0.00096 0.00096 -0.00979 D20 0.12887 -0.00021 0.00000 0.00101 0.00101 0.12988 D21 -3.12005 -0.00013 0.00000 0.00126 0.00126 -3.11879 D22 -2.46652 -0.00021 0.00000 -0.02663 -0.02663 -2.49315 D23 1.14006 -0.00029 0.00000 -0.02891 -0.02891 1.11115 D24 -0.33748 -0.00006 0.00000 -0.02660 -0.02660 -0.36408 D25 0.78445 -0.00030 0.00000 -0.02672 -0.02672 0.75773 D26 -1.89216 -0.00039 0.00000 -0.02900 -0.02900 -1.92116 D27 2.91349 -0.00015 0.00000 -0.02669 -0.02669 2.88679 D28 0.00286 0.00009 0.00000 -0.00045 -0.00045 0.00241 D29 -3.12502 0.00002 0.00000 0.00104 0.00104 -3.12398 D30 3.04092 0.00021 0.00000 -0.00060 -0.00060 3.04032 D31 -0.08696 0.00014 0.00000 0.00089 0.00089 -0.08606 D32 0.50235 -0.00036 0.00000 0.00635 0.00635 0.50871 D33 -2.73194 -0.00029 0.00000 0.00220 0.00220 -2.72974 D34 -3.10938 -0.00019 0.00000 0.00881 0.00881 -3.10056 D35 -0.06049 -0.00012 0.00000 0.00467 0.00467 -0.05582 D36 -1.55490 -0.00033 0.00000 0.00792 0.00792 -1.54698 D37 1.49399 -0.00026 0.00000 0.00378 0.00377 1.49776 D38 -2.83210 -0.00038 0.00000 0.00539 0.00540 -2.82671 D39 -0.50936 0.00066 0.00000 0.00508 0.00508 -0.50428 D40 -3.00126 -0.00012 0.00000 0.00102 0.00102 -3.00025 D41 0.19078 -0.00026 0.00000 0.00176 0.00176 0.19254 D42 0.23202 -0.00019 0.00000 0.00507 0.00507 0.23709 D43 -2.85912 -0.00033 0.00000 0.00582 0.00582 -2.85331 D44 -3.12578 -0.00013 0.00000 -0.00071 -0.00071 -3.12649 D45 0.02603 -0.00015 0.00000 -0.00083 -0.00084 0.02519 D46 -0.03064 0.00003 0.00000 -0.00137 -0.00137 -0.03201 D47 3.12117 0.00001 0.00000 -0.00149 -0.00149 3.11968 D48 3.11615 0.00012 0.00000 0.00148 0.00148 3.11763 D49 -0.00275 0.00006 0.00000 0.00102 0.00102 -0.00173 D50 0.02390 -0.00000 0.00000 0.00222 0.00222 0.02612 D51 -3.09500 -0.00006 0.00000 0.00176 0.00176 -3.09324 D52 0.01405 -0.00004 0.00000 -0.00038 -0.00038 0.01367 D53 -3.12797 -0.00001 0.00000 -0.00013 -0.00013 -3.12810 D54 -3.13781 -0.00002 0.00000 -0.00025 -0.00025 -3.13806 D55 0.00335 0.00000 0.00000 -0.00000 -0.00000 0.00335 D56 0.01043 0.00003 0.00000 0.00137 0.00137 0.01180 D57 3.14054 0.00003 0.00000 0.00125 0.00125 -3.14139 D58 -3.13074 0.00000 0.00000 0.00112 0.00112 -3.12962 D59 -0.00062 -0.00000 0.00000 0.00100 0.00100 0.00038 D60 -0.01689 -0.00001 0.00000 -0.00054 -0.00054 -0.01742 D61 3.11406 -0.00003 0.00000 -0.00089 -0.00089 3.11317 D62 3.13618 0.00000 0.00000 -0.00041 -0.00041 3.13577 D63 -0.01605 -0.00002 0.00000 -0.00077 -0.00077 -0.01683 D64 0.00842 -0.00007 0.00000 -0.01019 -0.01019 -0.00177 D65 -3.13378 -0.00008 0.00000 -0.01035 -0.01035 3.13906 D66 3.13854 -0.00008 0.00000 -0.01032 -0.01032 3.12822 D67 -0.00366 -0.00009 0.00000 -0.01047 -0.01047 -0.01413 D68 -0.00099 -0.00001 0.00000 -0.00132 -0.00132 -0.00231 D69 3.11804 0.00005 0.00000 -0.00084 -0.00084 3.11719 D70 -3.13180 0.00001 0.00000 -0.00095 -0.00095 -3.13276 D71 -0.01278 0.00007 0.00000 -0.00048 -0.00048 -0.01326 D72 1.66196 0.00003 0.00000 -0.00422 -0.00422 1.65774 D73 0.00316 -0.00005 0.00000 -0.00031 -0.00031 0.00285 D74 -3.13207 -0.00008 0.00000 0.00038 0.00038 -3.13169 D75 3.13108 0.00003 0.00000 -0.00179 -0.00179 3.12929 D76 -0.00415 -0.00000 0.00000 -0.00110 -0.00110 -0.00525 Item Value Threshold Converged? Maximum Force 0.001782 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.095003 0.001800 NO RMS Displacement 0.021593 0.001200 NO Predicted change in Energy=-9.534635D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099566 0.231045 0.940292 2 8 0 -0.178947 -0.757794 1.401540 3 6 0 1.009474 -0.339259 1.928819 4 6 0 1.450728 0.984302 1.936496 5 6 0 2.685793 1.300300 2.499296 6 6 0 3.513134 0.320754 3.050686 7 6 0 4.776951 0.646148 3.763024 8 6 0 5.941047 -0.091597 3.707141 9 6 0 6.437726 -0.913021 2.647399 10 6 0 7.585464 -1.720739 2.883694 11 6 0 8.130907 -2.521936 1.910605 12 6 0 7.556786 -2.542610 0.630233 13 6 0 6.442097 -1.737478 0.347941 14 6 0 5.899674 -0.944189 1.330132 15 1 0 5.056380 -0.315347 1.085513 16 1 0 6.024681 -1.741678 -0.648845 17 7 0 8.112943 -3.368607 -0.385259 18 8 0 9.110940 -4.065282 -0.119865 19 8 0 7.588292 -3.376045 -1.514963 20 1 0 8.995599 -3.135919 2.117607 21 1 0 8.035837 -1.707033 3.869486 22 1 0 6.620135 0.024537 4.546971 23 1 0 4.638219 1.223749 4.666796 24 6 0 3.049917 -1.004945 3.030049 25 6 0 1.821146 -1.333677 2.482086 26 1 0 1.471566 -2.359211 2.480749 27 1 0 3.659059 -1.788188 3.464191 28 1 0 3.043528 2.319941 2.491464 29 1 0 0.850004 1.773511 1.506024 30 1 0 -2.003240 -0.308530 0.666796 31 1 0 -1.329736 0.953204 1.727304 32 1 0 -0.710205 0.755717 0.064056 33 8 0 5.160953 2.674642 2.937041 34 1 0 6.085043 2.630723 3.210923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427618 0.000000 3 C 2.398016 1.365847 0.000000 4 C 2.839686 2.444774 1.395198 0.000000 5 C 4.231163 3.694260 2.413223 1.393551 0.000000 6 C 5.073343 4.185022 2.821793 2.436234 1.395720 7 C 6.532501 5.666444 4.304558 3.809766 2.529400 8 C 7.571643 6.573730 5.248254 4.945271 3.740714 9 C 7.812417 6.734732 5.505586 5.382877 4.358638 10 C 9.111312 7.963046 6.787040 6.771220 5.768987 11 C 9.681015 8.510289 7.448437 7.544480 6.678721 12 C 9.095148 7.976342 7.029109 7.171428 6.479809 13 C 7.816818 6.775550 5.828172 5.902996 5.288312 14 C 7.107918 6.081897 4.963710 4.886704 4.090685 15 H 6.181852 5.263485 4.133907 3.926065 3.198247 16 H 7.561209 6.607352 5.810631 5.919122 5.505688 17 N 9.979223 8.874933 8.061710 8.289963 7.718375 18 O 11.128198 9.977782 9.149541 9.402435 8.771089 19 O 9.722049 8.700070 8.022627 8.282203 7.875086 20 H 10.706768 9.504763 8.463755 8.598495 7.722654 21 H 9.787334 8.629860 7.416655 7.371798 6.288437 22 H 8.523177 7.532150 6.202143 5.870136 4.615147 23 H 6.913354 6.147641 4.807005 4.203804 2.918198 24 C 4.807594 3.624732 2.412313 2.776755 2.393415 25 C 3.654592 2.345120 1.397778 2.409960 2.772318 26 H 3.961459 2.540358 2.144379 3.387585 3.855738 27 H 5.752554 4.477334 3.387781 3.859699 3.378909 28 H 4.892325 4.587453 3.394891 2.151495 1.080603 29 H 2.549525 2.734441 2.160552 1.081215 2.140243 30 H 1.087460 2.017358 3.266511 3.900442 5.285208 31 H 1.092648 2.087571 2.680107 2.788495 4.103769 32 H 1.093010 2.088496 2.762899 2.868434 4.214234 33 O 7.010868 6.530996 5.228278 4.198108 2.864761 34 H 7.907769 7.348025 6.018802 5.080525 3.719050 6 7 8 9 10 6 C 0.000000 7 C 1.486789 0.000000 8 C 2.548672 1.379315 0.000000 9 C 3.199700 2.536493 1.429853 0.000000 10 C 4.558449 3.776655 2.456884 1.423217 0.000000 11 C 5.541165 4.971643 3.732235 2.449150 1.373436 12 C 5.514396 5.264033 4.252698 2.824326 2.398828 13 C 4.485530 4.485218 3.774148 2.442797 2.781655 14 C 3.202493 3.115869 2.525628 1.423259 2.420428 15 H 2.578399 2.858605 2.775902 2.169060 3.406589 16 H 4.924229 5.169443 4.658796 3.423815 3.862035 17 N 6.824614 6.667485 5.674827 4.246560 3.698615 18 O 7.786215 7.487180 6.362733 4.973990 4.104306 19 O 7.149713 7.206860 6.385247 4.971474 4.699811 20 H 6.548027 5.899866 4.596173 3.429967 2.139650 21 H 5.023664 4.021086 2.650309 2.162848 1.083887 22 H 3.461223 2.097212 1.086260 2.126184 2.596987 23 H 2.166339 1.081514 2.085290 3.447024 4.531635 24 C 1.404447 2.499201 3.106652 3.410589 4.594014 25 C 2.433777 3.781176 4.474048 4.638652 5.791241 26 H 3.416876 4.647794 5.159687 5.175131 6.160337 27 H 2.154046 2.695362 2.853930 3.025567 3.969658 28 H 2.128381 2.724555 3.960934 4.690089 6.091808 29 H 3.404224 4.667538 5.851688 6.304191 7.711950 30 H 6.042293 7.514588 8.508963 8.691266 9.942445 31 H 5.060111 6.444383 7.607605 8.041320 9.379126 32 H 5.190929 6.618403 7.630803 7.781469 9.105016 33 O 2.875589 2.223622 2.975514 3.819079 5.020008 34 H 3.460686 2.440175 2.770919 3.605560 4.614495 11 12 13 14 15 11 C 0.000000 12 C 1.403351 0.000000 13 C 2.430920 1.403729 0.000000 14 C 2.793678 2.406414 1.374129 0.000000 15 H 3.873310 3.379350 2.118179 1.080012 0.000000 16 H 3.405257 2.150553 1.080665 2.137280 2.445409 17 N 2.447073 1.422254 2.447425 3.703908 4.563786 18 O 2.732250 2.301429 3.572147 4.707011 5.652823 19 O 3.571898 2.301624 2.732961 4.106084 4.747728 20 H 1.080517 2.152784 3.407011 3.874087 4.953614 21 H 2.123752 3.379414 3.865516 3.404915 4.308650 22 H 3.964515 4.775813 4.557219 3.435920 3.813468 23 H 5.815979 6.244784 5.538533 4.174272 3.920365 24 C 5.419491 5.332485 4.386022 3.318813 2.877961 25 C 6.446056 6.147231 5.105960 4.255948 3.667991 26 H 6.685684 6.363013 5.444410 4.788981 4.356025 27 H 4.790558 4.877781 4.178384 3.207319 3.127280 28 H 7.047169 6.890433 5.710307 4.490078 3.601806 29 H 8.463220 8.023517 6.703708 5.737246 4.715268 30 H 10.447352 9.817665 8.571306 7.956137 7.072030 31 H 10.080375 9.612208 8.339293 7.484799 6.542446 32 H 9.608227 8.918669 7.579713 6.941407 5.953491 33 O 6.072777 6.187172 5.273668 4.027878 3.518398 34 H 5.694408 5.965681 5.235010 4.043727 3.775558 16 17 18 19 20 16 H 0.000000 17 N 2.660303 0.000000 18 O 3.899224 1.245708 0.000000 19 O 2.422023 1.245611 2.177109 0.000000 20 H 4.292263 2.664125 2.425552 3.903043 0.000000 21 H 4.945834 4.568329 4.757322 5.654927 2.456001 22 H 5.520017 6.169991 6.686561 7.017715 4.640380 23 H 6.242762 7.660724 8.419692 8.250768 6.670220 24 C 4.788137 6.548699 7.484893 6.846612 6.381594 25 C 5.257272 7.207588 8.208101 7.308054 7.406329 26 H 5.559367 7.303476 8.248266 7.376584 7.572729 27 H 4.745039 6.095332 6.910400 6.538512 5.666422 28 H 5.936797 8.144573 9.187143 8.315683 8.082903 29 H 6.616441 9.097726 10.245881 9.002711 9.530333 30 H 8.260287 10.621114 11.758275 10.303747 11.448731 31 H 8.185104 10.597413 11.730514 10.430048 11.112417 32 H 7.218303 9.749866 10.942155 9.403713 10.656666 33 O 5.753998 7.501519 8.388901 7.894500 7.009893 34 H 5.832610 7.282641 8.067632 7.789417 6.551399 21 22 23 24 25 21 H 0.000000 22 H 2.336992 0.000000 23 H 4.557301 2.319581 0.000000 24 C 5.104604 4.013395 3.188843 0.000000 25 C 6.378610 5.398036 4.387400 1.384993 0.000000 26 H 6.741185 6.038153 5.257765 2.151037 1.083480 27 H 4.396253 3.636806 3.387739 1.083053 2.132846 28 H 6.560382 4.720816 2.911485 3.368231 3.852691 29 H 8.326844 6.752827 4.964200 3.857731 3.398593 30 H 10.629963 9.461991 7.902965 5.621775 4.355701 31 H 9.968940 8.486070 6.658100 4.971202 3.965801 32 H 9.850873 8.623516 7.071768 5.102505 4.076785 33 O 5.322921 3.426973 2.317411 4.243169 5.237167 34 H 4.801607 2.977171 2.488462 4.739492 5.867579 26 27 28 29 30 26 H 0.000000 27 H 2.465431 0.000000 28 H 4.936157 4.266356 0.000000 29 H 4.291366 4.940739 2.466013 0.000000 30 H 4.423799 6.486635 5.975628 3.630455 0.000000 31 H 4.403075 5.951477 4.645142 2.339474 1.780521 32 H 4.505919 6.092851 4.735991 2.355723 1.779847 33 O 6.257752 4.738188 2.192679 4.630780 8.085727 34 H 6.834966 5.047407 3.140863 5.571994 8.973968 31 32 33 34 31 H 0.000000 32 H 1.785836 0.000000 33 O 6.823185 6.812254 0.000000 34 H 7.745588 7.719702 0.964822 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.490245 -2.284149 0.394072 2 8 0 4.356071 -2.174576 -0.466007 3 6 0 3.561171 -1.069870 -0.350697 4 6 0 3.700281 -0.092915 0.635601 5 6 0 2.829131 0.994452 0.662385 6 6 0 1.799417 1.132891 -0.269579 7 6 0 0.934853 2.340623 -0.336312 8 6 0 -0.414963 2.345096 -0.620017 9 6 0 -1.392538 1.332618 -0.367601 10 6 0 -2.700098 1.489561 -0.907234 11 6 0 -3.696651 0.568948 -0.693503 12 6 0 -3.435364 -0.561959 0.095277 13 6 0 -2.167215 -0.738378 0.670717 14 6 0 -1.174811 0.185034 0.445608 15 1 0 -0.213405 0.041969 0.916412 16 1 0 -1.985464 -1.599469 1.297875 17 7 0 -4.459585 -1.522074 0.323220 18 8 0 -5.582833 -1.341016 -0.184047 19 8 0 -4.208501 -2.520962 1.023737 20 1 0 -4.678415 0.703866 -1.124146 21 1 0 -2.909628 2.362417 -1.514713 22 1 0 -0.815901 3.273416 -1.016796 23 1 0 1.464050 3.248909 -0.590554 24 6 0 1.676637 0.136644 -1.251867 25 6 0 2.539859 -0.945497 -1.296866 26 1 0 2.439831 -1.702485 -2.065561 27 1 0 0.898904 0.220978 -2.000881 28 1 0 2.917734 1.745000 1.434738 29 1 0 4.473578 -0.167680 1.387563 30 1 0 6.029939 -3.168407 0.063335 31 1 0 6.137201 -1.407923 0.307150 32 1 0 5.185553 -2.412716 1.435851 33 8 0 1.249803 3.140580 1.714388 34 1 0 0.457063 3.685840 1.642719 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5316852 0.1595417 0.1343500 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1422.3968336026 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.31D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.42D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.001741 -0.000316 0.000087 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= 20877132. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 517 466. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 2114 404. Error on total polarization charges = 0.02544 SCF Done: E(RB3LYP) = -935.941419708 A.U. after 13 cycles NFock= 13 Conv=0.66D-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 0.000238028 -0.000024047 -0.000503239 2 8 -0.000545837 0.000049609 0.001132751 3 6 0.000389078 -0.000101140 -0.000737423 4 6 -0.000047189 0.000034644 0.000108720 5 6 -0.000227996 -0.000127099 -0.000042443 6 6 -0.000347666 0.001314379 0.000141078 7 6 0.000125607 -0.001349165 -0.000112389 8 6 -0.000058203 0.000279327 -0.000163987 9 6 0.000461257 0.000029786 -0.000063129 10 6 -0.000059493 0.000047729 0.000058105 11 6 0.000059944 0.000021335 -0.000047162 12 6 -0.000104327 0.000025363 0.000083802 13 6 0.000000227 -0.000168414 -0.000031867 14 6 0.000147011 -0.000292586 0.000213094 15 1 -0.000000997 -0.000064127 0.000092502 16 1 0.000056406 0.000080871 -0.000028892 17 7 0.000040363 -0.000056475 -0.000075593 18 8 -0.000013861 0.000046263 -0.000007277 19 8 0.000000645 0.000005874 0.000047672 20 1 -0.000011986 -0.000009562 0.000003630 21 1 0.000018115 0.000017497 -0.000006402 22 1 0.000068159 0.000082170 -0.000053894 23 1 0.000042083 -0.000109363 0.000005646 24 6 0.000048965 0.000106043 -0.000015330 25 6 -0.000009806 -0.000002445 -0.000180518 26 1 0.000027544 -0.000012576 -0.000079261 27 1 -0.000040268 0.000003576 0.000057819 28 1 -0.000241026 -0.000047561 0.000175907 29 1 -0.000021091 0.000003000 0.000020073 30 1 0.000058851 -0.000012005 -0.000178101 31 1 -0.000142084 -0.000101200 0.000045309 32 1 0.000080471 0.000133480 0.000107695 33 8 -0.000009550 0.000255499 0.000107534 34 1 0.000018626 -0.000058681 -0.000074426 ------------------------------------------------------------------- Cartesian Forces: Max 0.001349165 RMS 0.000268472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001743017 RMS 0.000268827 Search for a saddle point. Step number 52 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 25 27 28 34 35 36 37 38 39 40 41 42 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 --- -0.01208 0.00128 0.00181 0.00564 0.00707 Eigenvalues --- 0.01234 0.01257 0.01293 0.01480 0.01620 Eigenvalues --- 0.01732 0.01746 0.01785 0.01816 0.01993 Eigenvalues --- 0.02077 0.02206 0.02300 0.02333 0.02471 Eigenvalues --- 0.02541 0.02609 0.02729 0.02821 0.02948 Eigenvalues --- 0.03082 0.03314 0.03840 0.06244 0.07008 Eigenvalues --- 0.08520 0.08557 0.09701 0.10865 0.10913 Eigenvalues --- 0.11057 0.11251 0.11382 0.11561 0.11781 Eigenvalues --- 0.12198 0.12431 0.12576 0.12758 0.14703 Eigenvalues --- 0.17314 0.17586 0.17705 0.18272 0.18575 Eigenvalues --- 0.18973 0.19164 0.19725 0.19989 0.21880 Eigenvalues --- 0.21980 0.23259 0.24843 0.25715 0.27193 Eigenvalues --- 0.28029 0.31612 0.32101 0.32351 0.32882 Eigenvalues --- 0.33061 0.33835 0.34171 0.34762 0.35199 Eigenvalues --- 0.35328 0.35472 0.35527 0.35592 0.35866 Eigenvalues --- 0.36165 0.36519 0.36654 0.37171 0.38619 Eigenvalues --- 0.39324 0.40317 0.40756 0.42784 0.43695 Eigenvalues --- 0.44126 0.44715 0.46089 0.46352 0.48496 Eigenvalues --- 0.48577 0.51853 0.51882 0.52131 0.64431 Eigenvalues --- 2.09682 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D41 D26 1 0.79248 0.23406 -0.19974 0.17537 -0.16276 D36 D43 D40 D32 D35 1 -0.14622 0.14462 0.14080 -0.13530 0.13400 RFO step: Lambda0=5.357763151D-07 Lambda=-1.68114759D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02335190 RMS(Int)= 0.00011753 Iteration 2 RMS(Cart)= 0.00022890 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69781 0.00001 0.00000 0.00015 0.00015 2.69796 R2 2.05500 0.00000 0.00000 -0.00000 -0.00000 2.05500 R3 2.06481 -0.00000 0.00000 -0.00003 -0.00003 2.06477 R4 2.06549 -0.00000 0.00000 -0.00004 -0.00004 2.06545 R5 2.58108 0.00002 0.00000 -0.00016 -0.00016 2.58092 R6 2.63654 -0.00006 0.00000 0.00048 0.00048 2.63702 R7 2.64142 -0.00011 0.00000 -0.00050 -0.00050 2.64091 R8 2.63343 0.00001 0.00000 -0.00082 -0.00082 2.63261 R9 2.04320 0.00001 0.00000 -0.00001 -0.00001 2.04319 R10 2.63753 0.00019 0.00000 0.00175 0.00175 2.63928 R11 2.04204 -0.00012 0.00000 0.00013 0.00013 2.04217 R12 2.80962 0.00034 0.00000 -0.00110 -0.00110 2.80853 R13 2.65402 -0.00001 0.00000 -0.00052 -0.00052 2.65350 R14 2.60653 0.00049 0.00000 0.00064 0.00064 2.60717 R15 2.04377 -0.00011 0.00000 -0.00055 -0.00055 2.04322 R16 4.20204 0.00006 0.00000 -0.00837 -0.00837 4.19367 R17 2.70203 0.00023 0.00000 -0.00104 -0.00104 2.70098 R18 2.05273 0.00001 0.00000 0.00000 0.00000 2.05274 R19 2.68949 -0.00001 0.00000 0.00033 0.00033 2.68982 R20 2.68957 -0.00025 0.00000 -0.00099 -0.00099 2.68858 R21 2.59542 0.00002 0.00000 -0.00021 -0.00021 2.59521 R22 2.04825 0.00000 0.00000 0.00002 0.00002 2.04827 R23 2.65195 -0.00006 0.00000 0.00041 0.00041 2.65236 R24 2.04188 -0.00000 0.00000 0.00000 0.00000 2.04188 R25 2.65266 -0.00009 0.00000 0.00012 0.00012 2.65278 R26 2.68767 0.00004 0.00000 -0.00066 -0.00066 2.68701 R27 2.59673 0.00008 0.00000 -0.00005 -0.00005 2.59668 R28 2.04216 0.00001 0.00000 0.00002 0.00002 2.04219 R29 2.04093 -0.00006 0.00000 0.00017 0.00017 2.04110 R30 2.35405 -0.00004 0.00000 0.00025 0.00025 2.35430 R31 2.35386 -0.00004 0.00000 0.00024 0.00024 2.35410 R32 4.37927 0.00014 0.00000 -0.01174 -0.01174 4.36753 R33 2.61726 0.00007 0.00000 0.00036 0.00036 2.61762 R34 2.04667 -0.00000 0.00000 -0.00010 -0.00010 2.04657 R35 2.04748 0.00000 0.00000 -0.00002 -0.00002 2.04747 R36 1.82325 -0.00000 0.00000 0.00008 0.00008 1.82333 A1 1.84778 0.00001 0.00000 0.00003 0.00003 1.84781 A2 1.94005 0.00001 0.00000 -0.00002 -0.00002 1.94002 A3 1.94098 0.00000 0.00000 -0.00002 -0.00002 1.94095 A4 1.91138 -0.00001 0.00000 0.00003 0.00003 1.91140 A5 1.90984 -0.00000 0.00000 -0.00001 -0.00001 1.90982 A6 1.91262 -0.00001 0.00000 0.00001 0.00001 1.91263 A7 2.06414 -0.00003 0.00000 0.00003 0.00003 2.06417 A8 2.17487 0.00000 0.00000 -0.00028 -0.00028 2.17460 A9 2.02646 0.00005 0.00000 0.00040 0.00040 2.02686 A10 2.08182 -0.00005 0.00000 -0.00013 -0.00013 2.08169 A11 2.09167 0.00003 0.00000 -0.00017 -0.00017 2.09149 A12 2.11127 -0.00002 0.00000 -0.00015 -0.00015 2.11112 A13 2.08024 -0.00001 0.00000 0.00033 0.00033 2.08056 A14 2.12441 0.00011 0.00000 0.00067 0.00067 2.12508 A15 2.09953 -0.00017 0.00000 -0.00105 -0.00105 2.09847 A16 2.05879 0.00006 0.00000 0.00032 0.00032 2.05911 A17 2.14070 0.00061 0.00000 -0.00285 -0.00286 2.13784 A18 2.05009 -0.00026 0.00000 -0.00109 -0.00109 2.04900 A19 2.08746 -0.00035 0.00000 0.00318 0.00317 2.09063 A20 2.19066 0.00139 0.00000 0.00204 0.00204 2.19271 A21 1.99130 -0.00048 0.00000 -0.00144 -0.00144 1.98986 A22 1.74008 -0.00061 0.00000 -0.00032 -0.00032 1.73976 A23 2.01282 -0.00075 0.00000 0.00044 0.00044 2.01326 A24 1.90406 -0.00014 0.00000 -0.00066 -0.00066 1.90340 A25 2.25294 0.00174 0.00000 -0.00075 -0.00076 2.25218 A26 2.02540 -0.00087 0.00000 0.00018 0.00017 2.02558 A27 2.00124 -0.00086 0.00000 0.00024 0.00023 2.00147 A28 2.07500 -0.00043 0.00000 0.00066 0.00066 2.07566 A29 2.17393 0.00053 0.00000 -0.00085 -0.00085 2.17308 A30 2.03320 -0.00009 0.00000 0.00012 0.00012 2.03332 A31 2.13377 0.00007 0.00000 -0.00026 -0.00026 2.13351 A32 2.07021 -0.00003 0.00000 0.00015 0.00015 2.07036 A33 2.07916 -0.00004 0.00000 0.00009 0.00009 2.07925 A34 2.08580 -0.00002 0.00000 0.00009 0.00009 2.08589 A35 2.11012 0.00001 0.00000 -0.00001 -0.00001 2.11012 A36 2.08726 0.00001 0.00000 -0.00008 -0.00008 2.08718 A37 2.09428 -0.00003 0.00000 -0.00013 -0.00013 2.09415 A38 2.09441 0.00001 0.00000 0.00002 0.00002 2.09442 A39 2.09444 0.00001 0.00000 0.00012 0.00012 2.09456 A40 2.09536 -0.00002 0.00000 -0.00023 -0.00023 2.09513 A41 2.08287 0.00002 0.00000 0.00015 0.00015 2.08302 A42 2.10490 0.00001 0.00000 0.00008 0.00008 2.10498 A43 2.12346 0.00010 0.00000 0.00037 0.00037 2.12383 A44 2.08525 -0.00011 0.00000 -0.00128 -0.00128 2.08397 A45 2.07426 0.00001 0.00000 0.00092 0.00092 2.07519 A46 2.07826 -0.00000 0.00000 0.00008 0.00008 2.07834 A47 2.07867 -0.00002 0.00000 0.00012 0.00012 2.07879 A48 2.12625 0.00002 0.00000 -0.00020 -0.00020 2.12605 A49 2.12055 0.00015 0.00000 0.00051 0.00052 2.12107 A50 2.08431 -0.00007 0.00000 -0.00011 -0.00011 2.08420 A51 2.07823 -0.00008 0.00000 -0.00043 -0.00043 2.07780 A52 2.09778 0.00002 0.00000 0.00020 0.00020 2.09798 A53 2.07777 -0.00001 0.00000 -0.00004 -0.00004 2.07774 A54 2.10761 -0.00000 0.00000 -0.00017 -0.00017 2.10744 A55 1.58923 -0.00001 0.00000 0.00610 0.00609 1.59532 A56 1.54646 -0.00003 0.00000 0.01098 0.01099 1.55744 D1 -3.03843 -0.00035 0.00000 0.00058 0.00058 -3.03785 D2 -0.96425 -0.00035 0.00000 0.00061 0.00061 -0.96364 D3 1.17192 -0.00036 0.00000 0.00059 0.00059 1.17251 D4 -0.11191 0.00043 0.00000 -0.00090 -0.00090 -0.11281 D5 3.03885 0.00036 0.00000 -0.00104 -0.00104 3.03781 D6 -3.13842 -0.00001 0.00000 -0.00070 -0.00070 -3.13912 D7 -0.00267 0.00001 0.00000 -0.00038 -0.00038 -0.00306 D8 -0.00627 0.00005 0.00000 -0.00055 -0.00055 -0.00682 D9 3.12948 0.00008 0.00000 -0.00024 -0.00024 3.12924 D10 3.13202 0.00003 0.00000 0.00093 0.00093 3.13295 D11 -0.01651 0.00006 0.00000 -0.00038 -0.00038 -0.01689 D12 -0.00092 -0.00003 0.00000 0.00080 0.00080 -0.00012 D13 3.13373 -0.00001 0.00000 -0.00051 -0.00051 3.13322 D14 0.01188 0.00001 0.00000 0.00045 0.00044 0.01232 D15 3.12013 0.00007 0.00000 -0.00181 -0.00181 3.11832 D16 -3.12398 -0.00001 0.00000 0.00014 0.00014 -3.12384 D17 -0.01573 0.00005 0.00000 -0.00212 -0.00212 -0.01785 D18 -3.04431 -0.00011 0.00000 0.00744 0.00742 -3.03688 D19 -0.00979 -0.00009 0.00000 -0.00055 -0.00055 -0.01034 D20 0.12988 -0.00017 0.00000 0.00967 0.00966 0.13954 D21 -3.11879 -0.00015 0.00000 0.00168 0.00168 -3.11711 D22 -2.49315 -0.00018 0.00000 -0.03185 -0.03185 -2.52500 D23 1.11115 -0.00031 0.00000 -0.03443 -0.03443 1.07672 D24 -0.36408 -0.00005 0.00000 -0.03175 -0.03175 -0.39583 D25 0.75773 -0.00020 0.00000 -0.02343 -0.02343 0.73430 D26 -1.92116 -0.00033 0.00000 -0.02601 -0.02601 -1.94717 D27 2.88679 -0.00008 0.00000 -0.02333 -0.02333 2.86346 D28 0.00241 0.00011 0.00000 0.00080 0.00080 0.00320 D29 -3.12398 0.00004 0.00000 0.00228 0.00228 -3.12170 D30 3.04032 0.00019 0.00000 -0.00732 -0.00733 3.03300 D31 -0.08606 0.00011 0.00000 -0.00583 -0.00584 -0.09191 D32 0.50871 -0.00039 0.00000 0.00644 0.00644 0.51514 D33 -2.72974 -0.00029 0.00000 0.00185 0.00185 -2.72789 D34 -3.10056 -0.00019 0.00000 0.00862 0.00862 -3.09194 D35 -0.05582 -0.00008 0.00000 0.00404 0.00404 -0.05178 D36 -1.54698 -0.00043 0.00000 0.00599 0.00599 -1.54099 D37 1.49776 -0.00033 0.00000 0.00140 0.00140 1.49917 D38 -2.82671 -0.00048 0.00000 0.01064 0.01064 -2.81607 D39 -0.50428 0.00072 0.00000 0.01251 0.01251 -0.49177 D40 -3.00025 -0.00009 0.00000 -0.00104 -0.00104 -3.00129 D41 0.19254 -0.00024 0.00000 0.00058 0.00058 0.19313 D42 0.23709 -0.00019 0.00000 0.00349 0.00349 0.24058 D43 -2.85331 -0.00034 0.00000 0.00512 0.00512 -2.84819 D44 -3.12649 -0.00012 0.00000 0.00014 0.00015 -3.12635 D45 0.02519 -0.00012 0.00000 0.00170 0.00171 0.02690 D46 -0.03201 0.00003 0.00000 -0.00138 -0.00138 -0.03339 D47 3.11968 0.00003 0.00000 0.00018 0.00018 3.11986 D48 3.11763 0.00012 0.00000 -0.00086 -0.00086 3.11677 D49 -0.00173 0.00006 0.00000 -0.00136 -0.00136 -0.00309 D50 0.02612 -0.00001 0.00000 0.00071 0.00071 0.02683 D51 -3.09324 -0.00007 0.00000 0.00022 0.00022 -3.09302 D52 0.01367 -0.00004 0.00000 0.00076 0.00076 0.01443 D53 -3.12810 0.00000 0.00000 0.00154 0.00154 -3.12656 D54 -3.13806 -0.00004 0.00000 -0.00081 -0.00081 -3.13887 D55 0.00335 0.00000 0.00000 -0.00003 -0.00003 0.00333 D56 0.01180 0.00003 0.00000 0.00058 0.00058 0.01238 D57 -3.14139 0.00002 0.00000 0.00102 0.00102 -3.14037 D58 -3.12962 -0.00001 0.00000 -0.00020 -0.00020 -3.12982 D59 0.00038 -0.00001 0.00000 0.00024 0.00024 0.00062 D60 -0.01742 -0.00001 0.00000 -0.00124 -0.00124 -0.01866 D61 3.11317 -0.00003 0.00000 -0.00119 -0.00119 3.11198 D62 3.13577 -0.00001 0.00000 -0.00168 -0.00168 3.13409 D63 -0.01683 -0.00003 0.00000 -0.00163 -0.00163 -0.01846 D64 -0.00177 -0.00002 0.00000 0.00025 0.00025 -0.00152 D65 3.13906 -0.00002 0.00000 0.00018 0.00018 3.13925 D66 3.12822 -0.00002 0.00000 0.00069 0.00069 3.12891 D67 -0.01413 -0.00003 0.00000 0.00063 0.00063 -0.01350 D68 -0.00231 0.00000 0.00000 0.00057 0.00057 -0.00174 D69 3.11719 0.00005 0.00000 0.00103 0.00103 3.11822 D70 -3.13276 0.00002 0.00000 0.00052 0.00052 -3.13224 D71 -0.01326 0.00008 0.00000 0.00098 0.00098 -0.01228 D72 1.65774 0.00004 0.00000 -0.00817 -0.00816 1.64958 D73 0.00285 -0.00005 0.00000 -0.00094 -0.00094 0.00190 D74 -3.13169 -0.00008 0.00000 0.00039 0.00039 -3.13129 D75 3.12929 0.00002 0.00000 -0.00242 -0.00242 3.12686 D76 -0.00525 -0.00000 0.00000 -0.00108 -0.00109 -0.00633 Item Value Threshold Converged? Maximum Force 0.001743 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.101593 0.001800 NO RMS Displacement 0.023338 0.001200 NO Predicted change in Energy=-8.188506D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119439 0.239848 0.964532 2 8 0 -0.188066 -0.751408 1.398440 3 6 0 1.002506 -0.335041 1.922352 4 6 0 1.435486 0.991256 1.949793 5 6 0 2.672951 1.304930 2.507522 6 6 0 3.512436 0.320950 3.034468 7 6 0 4.774290 0.646949 3.748794 8 6 0 5.937945 -0.092827 3.703123 9 6 0 6.440684 -0.915886 2.648265 10 6 0 7.586055 -1.724907 2.892518 11 6 0 8.136361 -2.527424 1.923417 12 6 0 7.570618 -2.547638 0.639073 13 6 0 6.459666 -1.740001 0.349004 14 6 0 5.912043 -0.946049 1.327733 15 1 0 5.071168 -0.315568 1.078641 16 1 0 6.049337 -1.742868 -0.650740 17 7 0 8.131091 -3.375825 -0.371765 18 8 0 9.125330 -4.075324 -0.099159 19 8 0 7.614096 -3.382742 -1.505137 20 1 0 8.998108 -3.143451 2.136537 21 1 0 8.029445 -1.712142 3.881498 22 1 0 6.612711 0.026659 4.545962 23 1 0 4.632906 1.232498 4.646675 24 6 0 3.056804 -1.006629 2.994002 25 6 0 1.825433 -1.333571 2.450337 26 1 0 1.482249 -2.361130 2.434238 27 1 0 3.673431 -1.793550 3.410430 28 1 0 3.024093 2.326948 2.512821 29 1 0 0.825862 1.783962 1.538713 30 1 0 -2.022377 -0.300396 0.689934 31 1 0 -1.346309 0.945878 1.766961 32 1 0 -0.742045 0.783049 0.094398 33 8 0 5.165483 2.665210 2.913084 34 1 0 6.091975 2.621733 3.178959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427698 0.000000 3 C 2.398033 1.365762 0.000000 4 C 2.839541 2.444747 1.395453 0.000000 5 C 4.230537 3.693780 2.412948 1.393117 0.000000 6 C 5.074000 4.185720 2.822565 2.437120 1.396647 7 C 6.530994 5.666087 4.304248 3.808223 2.527710 8 C 7.577415 6.578244 5.252464 4.951923 3.747449 9 C 7.831100 6.747550 5.517074 5.401580 4.375802 10 C 9.130335 7.976022 6.798240 6.789387 5.785043 11 C 9.708094 8.527949 7.463138 7.568588 6.699027 12 C 9.131982 8.000016 7.048581 7.202889 6.505423 13 C 7.857576 6.802276 5.850635 5.938407 5.316955 14 C 7.140029 6.103623 4.983017 4.917284 4.117102 15 H 6.216520 5.286943 4.155266 3.960414 3.227872 16 H 7.611282 6.639828 5.837232 5.960355 5.537479 17 N 10.021531 8.901099 8.082455 8.324192 7.745390 18 O 11.167248 10.001527 9.168233 9.434094 8.796312 19 O 9.772259 8.730888 8.046694 8.321275 7.905101 20 H 10.732430 9.521157 8.477187 8.621133 7.741662 21 H 9.799032 8.638059 7.423782 7.383776 6.299410 22 H 8.523980 7.534112 6.203915 5.871474 4.616376 23 H 6.901666 6.142368 4.801970 4.189852 2.902179 24 C 4.807645 3.624932 2.412385 2.776795 2.393180 25 C 3.654522 2.345117 1.397512 2.409860 2.771867 26 H 3.961553 2.540479 2.144112 3.387531 3.855274 27 H 5.752280 4.477200 3.387546 3.859664 3.378873 28 H 4.891017 4.586512 3.394357 2.150523 1.080671 29 H 2.549151 2.734196 2.160684 1.081208 2.140047 30 H 1.087458 2.017446 3.266492 3.900311 5.284582 31 H 1.092630 2.087610 2.679894 2.788166 4.102658 32 H 1.092990 2.088535 2.763150 2.868359 4.213992 33 O 7.012808 6.529006 5.226226 4.200349 2.868372 34 H 7.910850 7.347601 6.018660 5.084505 3.724852 6 7 8 9 10 6 C 0.000000 7 C 1.486207 0.000000 8 C 2.549785 1.379655 0.000000 9 C 3.202116 2.535840 1.429300 0.000000 10 C 4.560707 3.776895 2.457037 1.423393 0.000000 11 C 5.543315 4.971134 3.731977 2.449036 1.373327 12 C 5.516842 5.262623 4.252072 2.824220 2.398987 13 C 4.488362 4.482923 3.772995 2.442566 2.781806 14 C 3.205674 3.113465 2.524111 1.422736 2.420224 15 H 2.580708 2.853820 2.772872 2.167873 3.406030 16 H 4.927064 5.166514 4.657378 3.423520 3.862189 17 N 6.826459 6.665571 5.673860 4.246100 3.698397 18 O 7.787902 7.485863 6.362158 4.973702 4.104139 19 O 7.151850 7.204631 6.384277 4.971220 4.699848 20 H 6.549881 5.899758 4.596204 3.429917 2.139548 21 H 5.025365 4.022308 2.651108 2.163111 1.083900 22 H 3.461637 2.097625 1.086261 2.125849 2.597933 23 H 2.164621 1.081225 2.085642 3.446340 4.532593 24 C 1.404173 2.500758 3.104652 3.402706 4.586975 25 C 2.434056 3.782091 4.474559 4.638338 5.790807 26 H 3.416941 4.649100 5.158342 5.169198 6.153962 27 H 2.153689 2.698596 2.847131 3.001479 3.947350 28 H 2.129466 2.722721 3.970222 4.712474 6.113362 29 H 3.405197 4.665548 5.860068 6.328231 7.735965 30 H 6.042935 7.513239 8.514054 8.708460 9.960048 31 H 5.060090 6.440399 7.608415 8.054819 9.390798 32 H 5.192124 6.618390 7.642795 7.810263 9.136551 33 O 2.871038 2.219193 2.971132 3.810579 5.013254 34 H 3.459552 2.441470 2.768990 3.594159 4.605171 11 12 13 14 15 11 C 0.000000 12 C 1.403571 0.000000 13 C 2.431073 1.403793 0.000000 14 C 2.793416 2.406285 1.374103 0.000000 15 H 3.873159 3.379735 2.118798 1.080104 0.000000 16 H 3.405507 2.150714 1.080678 2.137317 2.446377 17 N 2.446972 1.421907 2.447262 3.703549 4.564207 18 O 2.732191 2.301291 3.572163 4.706760 5.653247 19 O 3.572018 2.301505 2.732974 4.106045 4.748679 20 H 1.080517 2.152932 3.407145 3.873827 4.953476 21 H 2.123722 3.379629 3.865682 3.404703 4.307880 22 H 3.965172 4.775811 4.556201 3.434253 3.809959 23 H 5.816128 6.243433 5.535592 4.171048 3.914006 24 C 5.409332 5.319296 4.371878 3.306435 2.864233 25 C 6.444435 6.145062 5.104596 4.255679 3.667789 26 H 6.675762 6.350247 5.432189 4.780155 4.347678 27 H 4.761042 4.841191 4.139843 3.172896 3.094404 28 H 7.074433 6.924118 5.746767 4.522964 3.637345 29 H 8.495848 8.066216 6.750812 5.776393 4.758394 30 H 10.472873 9.852828 8.610095 7.986155 7.104203 31 H 10.099967 9.643048 8.376024 7.513720 6.576400 32 H 9.650421 8.971650 7.635132 6.984825 5.997428 33 O 6.063745 6.174916 5.258830 4.013961 3.501302 34 H 5.680643 5.946411 5.212347 4.023491 3.752481 16 17 18 19 20 16 H 0.000000 17 N 2.660466 0.000000 18 O 3.899529 1.245842 0.000000 19 O 2.422324 1.245739 2.177217 0.000000 20 H 4.292528 2.664075 2.425471 3.903145 0.000000 21 H 4.946004 4.568196 4.757228 5.655020 2.455981 22 H 5.518544 6.169798 6.687051 7.017306 4.641663 23 H 6.238724 7.658896 8.418894 8.248195 6.671185 24 C 4.772991 6.533748 7.470712 6.830598 6.371840 25 C 5.256003 7.203915 8.204001 7.304348 7.404148 26 H 5.545956 7.287686 8.232451 7.359478 7.562327 27 H 4.705380 6.056346 6.873638 6.497474 5.638902 28 H 5.976924 8.180702 9.221530 8.355398 8.108989 29 H 6.672100 9.145474 10.290530 9.057592 9.561506 30 H 8.308471 10.662006 11.795936 10.352816 11.472868 31 H 8.232266 10.633550 11.762231 10.475325 11.129517 32 H 7.284116 9.810509 11.000288 9.472983 10.698519 33 O 5.737002 7.488603 8.377875 7.879981 7.002327 34 H 5.806733 7.261979 8.049712 7.766036 6.539847 21 22 23 24 25 21 H 0.000000 22 H 2.339247 0.000000 23 H 4.559921 2.320306 0.000000 24 C 5.100251 4.015064 3.198299 0.000000 25 C 6.378190 5.399991 4.392097 1.385185 0.000000 26 H 6.736581 6.040079 5.266467 2.151100 1.083472 27 H 4.382167 3.638951 3.406738 1.082999 2.132712 28 H 6.575794 4.722623 2.887807 3.368285 3.852284 29 H 8.342841 6.754205 4.945414 3.857767 3.398413 30 H 10.640405 9.462593 7.892930 5.621883 4.355698 31 H 9.972016 8.480201 6.642734 4.970444 3.965203 32 H 9.874570 8.630237 7.057997 5.103127 4.077066 33 O 5.319898 3.423844 2.311199 4.235030 5.230710 34 H 4.798940 2.978972 2.492598 4.734077 5.863335 26 27 28 29 30 26 H 0.000000 27 H 2.465031 0.000000 28 H 4.935741 4.266831 0.000000 29 H 4.291223 4.940705 2.464942 0.000000 30 H 4.423982 6.486358 5.974338 3.630075 0.000000 31 H 4.402533 5.950063 4.643714 2.339404 1.780521 32 H 4.506462 6.093551 4.734574 2.355039 1.779822 33 O 6.249768 4.728014 2.204582 4.636573 8.087184 34 H 6.828843 5.039609 3.153179 5.578908 8.976457 31 32 33 34 31 H 0.000000 32 H 1.785809 0.000000 33 O 6.831774 6.810757 0.000000 34 H 7.754373 7.720046 0.964866 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.523991 -2.258397 0.381423 2 8 0 4.372511 -2.170476 -0.458032 3 6 0 3.572265 -1.069495 -0.345104 4 6 0 3.723298 -0.076200 0.623319 5 6 0 2.846090 1.005751 0.649050 6 6 0 1.797392 1.123769 -0.265788 7 6 0 0.932813 2.330474 -0.337762 8 6 0 -0.415947 2.336748 -0.628030 9 6 0 -1.396372 1.328414 -0.373227 10 6 0 -2.701971 1.484207 -0.918378 11 6 0 -3.700577 0.566611 -0.701977 12 6 0 -3.443986 -0.559307 0.095820 13 6 0 -2.178414 -0.733083 0.677854 14 6 0 -1.183844 0.187081 0.449190 15 1 0 -0.223785 0.046821 0.923784 16 1 0 -2.000424 -1.589363 1.312653 17 7 0 -4.469899 -1.516686 0.325491 18 8 0 -5.590688 -1.338285 -0.188443 19 8 0 -4.223169 -2.511047 1.034176 20 1 0 -4.680297 0.699530 -1.137867 21 1 0 -2.907625 2.352722 -1.533381 22 1 0 -0.813475 3.264842 -1.028752 23 1 0 1.464354 3.238268 -0.587605 24 6 0 1.663681 0.111416 -1.229616 25 6 0 2.532741 -0.966337 -1.273429 26 1 0 2.423624 -1.735561 -2.028612 27 1 0 0.873098 0.179747 -1.966634 28 1 0 2.943811 1.767544 1.409294 29 1 0 4.510943 -0.134501 1.361714 30 1 0 6.063706 -3.143930 0.054156 31 1 0 6.162606 -1.379087 0.268177 32 1 0 5.240494 -2.372623 1.430809 33 8 0 1.237049 3.130192 1.709849 34 1 0 0.439682 3.669408 1.643362 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5356903 0.1587246 0.1339139 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1422.1122476376 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.29D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.53D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.001753 -0.000097 -0.000406 Ang= 0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 20956347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1274 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 877. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1592 965. Error on total polarization charges = 0.02541 SCF Done: E(RB3LYP) = -935.941431757 A.U. after 14 cycles NFock= 14 Conv=0.42D-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 0.000239809 -0.000016618 -0.000512502 2 8 -0.000512873 0.000027020 0.001149985 3 6 0.000332739 0.000031102 -0.000808220 4 6 -0.000097828 -0.000046673 0.000088448 5 6 0.000282716 -0.000287922 -0.000118768 6 6 -0.000923669 0.001709460 0.000263116 7 6 0.000137405 -0.000959090 -0.000382947 8 6 0.000057059 0.000191602 -0.000183663 9 6 0.000715696 0.000032007 0.000290347 10 6 -0.000062845 -0.000047124 0.000053479 11 6 0.000007785 0.000008689 -0.000033990 12 6 -0.000020988 -0.000025826 0.000064998 13 6 -0.000100765 -0.000098911 0.000034407 14 6 -0.000038138 -0.000308389 -0.000215834 15 1 0.000093999 -0.000111764 -0.000049097 16 1 0.000051828 0.000055810 -0.000016105 17 7 0.000023009 0.000028917 -0.000002723 18 8 0.000041345 0.000000891 -0.000007658 19 8 -0.000021028 -0.000003706 -0.000025462 20 1 0.000002039 0.000003955 -0.000008338 21 1 0.000030753 0.000048900 -0.000016730 22 1 0.000005716 0.000040650 -0.000010005 23 1 0.000006857 -0.000261244 0.000243921 24 6 0.000022242 -0.000045259 0.000041629 25 6 0.000116640 -0.000075096 -0.000119836 26 1 0.000035789 -0.000016921 -0.000082422 27 1 -0.000050772 -0.000017959 0.000058790 28 1 -0.000270430 -0.000069098 0.000320837 29 1 0.000001213 0.000017075 0.000023231 30 1 0.000064199 -0.000014345 -0.000174497 31 1 -0.000144410 -0.000106528 0.000050703 32 1 0.000081778 0.000129770 0.000105105 33 8 -0.000102058 0.000309329 0.000003793 34 1 -0.000004813 -0.000122704 -0.000023989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001709460 RMS 0.000301577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002089006 RMS 0.000302604 Search for a saddle point. Step number 53 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 25 27 28 34 35 36 37 38 39 40 41 42 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 --- -0.01242 0.00079 0.00163 0.00554 0.00667 Eigenvalues --- 0.01227 0.01285 0.01388 0.01507 0.01627 Eigenvalues --- 0.01741 0.01753 0.01788 0.01820 0.01993 Eigenvalues --- 0.02085 0.02204 0.02299 0.02333 0.02470 Eigenvalues --- 0.02541 0.02607 0.02723 0.02821 0.02946 Eigenvalues --- 0.03082 0.03314 0.03835 0.06237 0.06832 Eigenvalues --- 0.08520 0.08557 0.09699 0.10864 0.10911 Eigenvalues --- 0.11055 0.11251 0.11381 0.11560 0.11781 Eigenvalues --- 0.12198 0.12431 0.12575 0.12758 0.14692 Eigenvalues --- 0.17313 0.17585 0.17700 0.18272 0.18574 Eigenvalues --- 0.18988 0.19171 0.19727 0.19987 0.21880 Eigenvalues --- 0.21980 0.23257 0.24848 0.25715 0.27201 Eigenvalues --- 0.28029 0.31618 0.32102 0.32355 0.32882 Eigenvalues --- 0.33062 0.33835 0.34171 0.34763 0.35198 Eigenvalues --- 0.35329 0.35473 0.35528 0.35592 0.35867 Eigenvalues --- 0.36168 0.36520 0.36654 0.37172 0.38623 Eigenvalues --- 0.39333 0.40318 0.40758 0.42790 0.43696 Eigenvalues --- 0.44126 0.44710 0.46088 0.46341 0.48496 Eigenvalues --- 0.48578 0.51852 0.51882 0.52131 0.64431 Eigenvalues --- 2.08441 Eigenvectors required to have negative eigenvalues: R16 R32 D41 D23 D36 1 -0.78559 -0.22316 -0.18749 0.17261 0.15818 D43 D40 D32 D27 D26 1 -0.15164 -0.15073 0.14441 -0.14216 0.13531 RFO step: Lambda0=5.914126777D-07 Lambda=-2.35638942D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03741582 RMS(Int)= 0.00043224 Iteration 2 RMS(Cart)= 0.00066342 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69796 -0.00001 0.00000 0.00019 0.00019 2.69815 R2 2.05500 -0.00000 0.00000 -0.00001 -0.00001 2.05499 R3 2.06477 0.00000 0.00000 -0.00009 -0.00009 2.06468 R4 2.06545 0.00000 0.00000 -0.00002 -0.00002 2.06544 R5 2.58092 -0.00001 0.00000 -0.00047 -0.00047 2.58045 R6 2.63702 -0.00005 0.00000 0.00012 0.00012 2.63715 R7 2.64091 -0.00001 0.00000 0.00065 0.00065 2.64157 R8 2.63261 0.00006 0.00000 -0.00019 -0.00019 2.63242 R9 2.04319 0.00000 0.00000 0.00002 0.00002 2.04320 R10 2.63928 -0.00027 0.00000 -0.00119 -0.00119 2.63809 R11 2.04217 -0.00015 0.00000 0.00004 0.00004 2.04221 R12 2.80853 0.00025 0.00000 -0.00237 -0.00237 2.80616 R13 2.65350 0.00009 0.00000 0.00047 0.00047 2.65397 R14 2.60717 0.00077 0.00000 0.00096 0.00096 2.60813 R15 2.04322 -0.00002 0.00000 0.00038 0.00038 2.04360 R16 4.19367 -0.00002 0.00000 0.01248 0.01248 4.20615 R17 2.70098 0.00047 0.00000 0.00072 0.00072 2.70170 R18 2.05274 -0.00000 0.00000 0.00004 0.00004 2.05278 R19 2.68982 0.00004 0.00000 0.00014 0.00014 2.68997 R20 2.68858 0.00029 0.00000 0.00191 0.00191 2.69049 R21 2.59521 0.00001 0.00000 -0.00003 -0.00003 2.59518 R22 2.04827 -0.00000 0.00000 -0.00002 -0.00002 2.04826 R23 2.65236 -0.00008 0.00000 -0.00024 -0.00024 2.65212 R24 2.04188 -0.00000 0.00000 0.00002 0.00002 2.04190 R25 2.65278 -0.00003 0.00000 0.00026 0.00026 2.65305 R26 2.68701 0.00003 0.00000 -0.00011 -0.00011 2.68690 R27 2.59668 0.00001 0.00000 -0.00035 -0.00035 2.59633 R28 2.04219 -0.00000 0.00000 -0.00001 -0.00001 2.04218 R29 2.04110 -0.00013 0.00000 -0.00028 -0.00028 2.04082 R30 2.35430 0.00003 0.00000 0.00011 0.00011 2.35441 R31 2.35410 0.00003 0.00000 0.00015 0.00015 2.35425 R32 4.36753 0.00023 0.00000 0.01366 0.01366 4.38119 R33 2.61762 -0.00006 0.00000 -0.00056 -0.00056 2.61706 R34 2.04657 0.00001 0.00000 -0.00018 -0.00018 2.04639 R35 2.04747 0.00000 0.00000 -0.00002 -0.00002 2.04745 R36 1.82333 -0.00001 0.00000 0.00000 0.00000 1.82333 A1 1.84781 -0.00001 0.00000 -0.00005 -0.00005 1.84776 A2 1.94002 0.00000 0.00000 -0.00018 -0.00018 1.93985 A3 1.94095 0.00000 0.00000 0.00001 0.00001 1.94096 A4 1.91140 -0.00000 0.00000 0.00005 0.00005 1.91145 A5 1.90982 0.00000 0.00000 0.00002 0.00002 1.90985 A6 1.91263 -0.00000 0.00000 0.00014 0.00014 1.91277 A7 2.06417 0.00000 0.00000 0.00009 0.00009 2.06426 A8 2.17460 0.00004 0.00000 -0.00015 -0.00015 2.17444 A9 2.02686 0.00000 0.00000 -0.00015 -0.00015 2.02672 A10 2.08169 -0.00004 0.00000 0.00030 0.00030 2.08199 A11 2.09149 0.00003 0.00000 -0.00035 -0.00035 2.09115 A12 2.11112 0.00000 0.00000 0.00023 0.00023 2.11135 A13 2.08056 -0.00003 0.00000 0.00011 0.00011 2.08067 A14 2.12508 0.00005 0.00000 -0.00005 -0.00005 2.12502 A15 2.09847 -0.00010 0.00000 0.00042 0.00042 2.09890 A16 2.05911 0.00005 0.00000 -0.00031 -0.00031 2.05880 A17 2.13784 0.00051 0.00000 -0.00539 -0.00540 2.13244 A18 2.04900 -0.00008 0.00000 0.00086 0.00086 2.04986 A19 2.09063 -0.00042 0.00000 0.00484 0.00484 2.09547 A20 2.19271 0.00139 0.00000 0.00181 0.00181 2.19451 A21 1.98986 -0.00048 0.00000 0.00061 0.00061 1.99047 A22 1.73976 -0.00073 0.00000 -0.00428 -0.00428 1.73548 A23 2.01326 -0.00080 0.00000 -0.00169 -0.00169 2.01157 A24 1.90340 0.00002 0.00000 0.00137 0.00138 1.90478 A25 2.25218 0.00209 0.00000 0.00317 0.00317 2.25535 A26 2.02558 -0.00108 0.00000 -0.00158 -0.00158 2.02399 A27 2.00147 -0.00099 0.00000 -0.00190 -0.00190 1.99957 A28 2.07566 -0.00058 0.00000 -0.00129 -0.00129 2.07437 A29 2.17308 0.00081 0.00000 0.00215 0.00215 2.17523 A30 2.03332 -0.00022 0.00000 -0.00077 -0.00077 2.03256 A31 2.13351 0.00013 0.00000 0.00056 0.00056 2.13407 A32 2.07036 -0.00007 0.00000 -0.00041 -0.00041 2.06995 A33 2.07925 -0.00006 0.00000 -0.00015 -0.00015 2.07910 A34 2.08589 0.00002 0.00000 0.00010 0.00010 2.08599 A35 2.11012 -0.00001 0.00000 -0.00003 -0.00003 2.11009 A36 2.08718 -0.00002 0.00000 -0.00007 -0.00007 2.08711 A37 2.09415 -0.00002 0.00000 -0.00029 -0.00029 2.09385 A38 2.09442 0.00001 0.00000 0.00018 0.00018 2.09461 A39 2.09456 0.00001 0.00000 0.00010 0.00011 2.09467 A40 2.09513 0.00003 0.00000 0.00058 0.00057 2.09571 A41 2.08302 -0.00002 0.00000 -0.00040 -0.00039 2.08263 A42 2.10498 -0.00001 0.00000 -0.00018 -0.00018 2.10480 A43 2.12383 0.00006 0.00000 -0.00030 -0.00030 2.12353 A44 2.08397 0.00006 0.00000 0.00186 0.00186 2.08583 A45 2.07519 -0.00012 0.00000 -0.00154 -0.00154 2.07364 A46 2.07834 0.00001 0.00000 0.00005 0.00005 2.07839 A47 2.07879 -0.00001 0.00000 0.00005 0.00005 2.07885 A48 2.12605 -0.00000 0.00000 -0.00010 -0.00010 2.12595 A49 2.12107 0.00008 0.00000 -0.00061 -0.00061 2.12046 A50 2.08420 -0.00001 0.00000 0.00072 0.00072 2.08492 A51 2.07780 -0.00006 0.00000 -0.00014 -0.00014 2.07767 A52 2.09798 -0.00004 0.00000 -0.00013 -0.00013 2.09785 A53 2.07774 0.00002 0.00000 -0.00009 -0.00009 2.07765 A54 2.10744 0.00002 0.00000 0.00021 0.00021 2.10765 A55 1.59532 -0.00008 0.00000 -0.00282 -0.00281 1.59250 A56 1.55744 -0.00011 0.00000 0.00050 0.00049 1.55793 D1 -3.03785 -0.00035 0.00000 0.01508 0.01508 -3.02277 D2 -0.96364 -0.00036 0.00000 0.01502 0.01502 -0.94862 D3 1.17251 -0.00035 0.00000 0.01508 0.01508 1.18759 D4 -0.11281 0.00043 0.00000 -0.01507 -0.01507 -0.12788 D5 3.03781 0.00035 0.00000 -0.01476 -0.01476 3.02305 D6 -3.13912 -0.00001 0.00000 0.00136 0.00136 -3.13776 D7 -0.00306 0.00001 0.00000 0.00033 0.00033 -0.00272 D8 -0.00682 0.00006 0.00000 0.00103 0.00103 -0.00579 D9 3.12924 0.00009 0.00000 0.00001 0.00001 3.12925 D10 3.13295 0.00003 0.00000 -0.00076 -0.00076 3.13219 D11 -0.01689 0.00007 0.00000 -0.00140 -0.00140 -0.01829 D12 -0.00012 -0.00004 0.00000 -0.00046 -0.00046 -0.00058 D13 3.13322 -0.00001 0.00000 -0.00110 -0.00110 3.13212 D14 0.01232 0.00000 0.00000 -0.00119 -0.00119 0.01113 D15 3.11832 0.00012 0.00000 0.00068 0.00068 3.11900 D16 -3.12384 -0.00002 0.00000 -0.00018 -0.00019 -3.12402 D17 -0.01785 0.00009 0.00000 0.00169 0.00169 -0.01616 D18 -3.03688 -0.00017 0.00000 -0.00265 -0.00264 -3.03952 D19 -0.01034 -0.00009 0.00000 0.00072 0.00072 -0.00962 D20 0.13954 -0.00028 0.00000 -0.00449 -0.00449 0.13505 D21 -3.11711 -0.00020 0.00000 -0.00112 -0.00112 -3.11823 D22 -2.52500 -0.00017 0.00000 -0.04199 -0.04199 -2.56699 D23 1.07672 -0.00017 0.00000 -0.04334 -0.04334 1.03338 D24 -0.39583 0.00006 0.00000 -0.04298 -0.04298 -0.43881 D25 0.73430 -0.00028 0.00000 -0.04517 -0.04516 0.68913 D26 -1.94717 -0.00029 0.00000 -0.04651 -0.04652 -1.99369 D27 2.86346 -0.00005 0.00000 -0.04615 -0.04615 2.81731 D28 0.00320 0.00011 0.00000 -0.00014 -0.00014 0.00307 D29 -3.12170 0.00002 0.00000 0.00170 0.00170 -3.12000 D30 3.03300 0.00026 0.00000 0.00244 0.00245 3.03545 D31 -0.09191 0.00017 0.00000 0.00428 0.00429 -0.08762 D32 0.51514 -0.00038 0.00000 0.00926 0.00926 0.52440 D33 -2.72789 -0.00021 0.00000 0.00511 0.00511 -2.72277 D34 -3.09194 -0.00029 0.00000 0.01117 0.01117 -3.08077 D35 -0.05178 -0.00012 0.00000 0.00702 0.00702 -0.04476 D36 -1.54099 -0.00040 0.00000 0.01271 0.01271 -1.52828 D37 1.49917 -0.00023 0.00000 0.00856 0.00856 1.50773 D38 -2.81607 -0.00048 0.00000 0.00746 0.00746 -2.80861 D39 -0.49177 0.00072 0.00000 0.00768 0.00768 -0.48408 D40 -3.00129 -0.00003 0.00000 0.00192 0.00192 -2.99937 D41 0.19313 -0.00020 0.00000 -0.00022 -0.00022 0.19291 D42 0.24058 -0.00019 0.00000 0.00601 0.00601 0.24659 D43 -2.84819 -0.00035 0.00000 0.00387 0.00387 -2.84432 D44 -3.12635 -0.00014 0.00000 -0.00552 -0.00552 -3.13186 D45 0.02690 -0.00016 0.00000 -0.00560 -0.00560 0.02130 D46 -0.03339 0.00004 0.00000 -0.00346 -0.00346 -0.03685 D47 3.11986 0.00002 0.00000 -0.00355 -0.00355 3.11631 D48 3.11677 0.00014 0.00000 0.00699 0.00699 3.12376 D49 -0.00309 0.00010 0.00000 0.00612 0.00612 0.00303 D50 0.02683 -0.00001 0.00000 0.00492 0.00492 0.03175 D51 -3.09302 -0.00005 0.00000 0.00405 0.00405 -3.08898 D52 0.01443 -0.00004 0.00000 -0.00005 -0.00005 0.01438 D53 -3.12656 -0.00002 0.00000 -0.00006 -0.00006 -3.12662 D54 -3.13887 -0.00002 0.00000 0.00003 0.00003 -3.13884 D55 0.00333 0.00000 0.00000 0.00002 0.00002 0.00335 D56 0.01238 0.00002 0.00000 0.00233 0.00233 0.01471 D57 -3.14037 0.00002 0.00000 0.00207 0.00207 -3.13830 D58 -3.12982 -0.00000 0.00000 0.00234 0.00234 -3.12747 D59 0.00062 -0.00001 0.00000 0.00208 0.00208 0.00270 D60 -0.01866 0.00001 0.00000 -0.00089 -0.00089 -0.01954 D61 3.11198 -0.00002 0.00000 -0.00095 -0.00095 3.11103 D62 3.13409 0.00002 0.00000 -0.00063 -0.00062 3.13347 D63 -0.01846 -0.00002 0.00000 -0.00069 -0.00069 -0.01914 D64 -0.00152 -0.00001 0.00000 -0.00636 -0.00636 -0.00788 D65 3.13925 -0.00003 0.00000 -0.00673 -0.00673 3.13252 D66 3.12891 -0.00002 0.00000 -0.00663 -0.00663 3.12229 D67 -0.01350 -0.00003 0.00000 -0.00699 -0.00700 -0.02050 D68 -0.00174 -0.00002 0.00000 -0.00287 -0.00287 -0.00461 D69 3.11822 0.00002 0.00000 -0.00196 -0.00196 3.11626 D70 -3.13224 0.00001 0.00000 -0.00281 -0.00281 -3.13505 D71 -0.01228 0.00006 0.00000 -0.00190 -0.00190 -0.01417 D72 1.64958 0.00004 0.00000 -0.00683 -0.00683 1.64275 D73 0.00190 -0.00005 0.00000 0.00002 0.00002 0.00192 D74 -3.13129 -0.00009 0.00000 0.00067 0.00067 -3.13062 D75 3.12686 0.00004 0.00000 -0.00180 -0.00180 3.12506 D76 -0.00633 0.00001 0.00000 -0.00115 -0.00115 -0.00748 Item Value Threshold Converged? Maximum Force 0.002089 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.169897 0.001800 NO RMS Displacement 0.037522 0.001200 NO Predicted change in Energy=-1.166273D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.142500 0.249460 0.996796 2 8 0 -0.187066 -0.742364 1.373683 3 6 0 1.000608 -0.327603 1.904747 4 6 0 1.415140 1.003056 1.975317 5 6 0 2.652215 1.314338 2.535001 6 6 0 3.507988 0.324913 3.022399 7 6 0 4.769572 0.651039 3.734537 8 6 0 5.932468 -0.091244 3.695224 9 6 0 6.443905 -0.915275 2.644802 10 6 0 7.585184 -1.726271 2.901769 11 6 0 8.141184 -2.535234 1.941336 12 6 0 7.585883 -2.560815 0.652679 13 6 0 6.481029 -1.749619 0.348898 14 6 0 5.928355 -0.947809 1.318073 15 1 0 5.093877 -0.314370 1.055963 16 1 0 6.079479 -1.756211 -0.654380 17 7 0 8.150665 -3.397520 -0.348616 18 8 0 9.143771 -4.094693 -0.065842 19 8 0 7.638310 -3.414444 -1.484072 20 1 0 8.999608 -3.152313 2.164627 21 1 0 8.020761 -1.709546 3.894145 22 1 0 6.602987 0.030075 4.541212 23 1 0 4.630488 1.243675 4.628359 24 6 0 3.070981 -1.007218 2.939656 25 6 0 1.840796 -1.332423 2.393033 26 1 0 1.511169 -2.363378 2.344333 27 1 0 3.700268 -1.799116 3.326404 28 1 0 2.989443 2.340314 2.574357 29 1 0 0.791967 1.800851 1.595570 30 1 0 -2.042729 -0.294562 0.720789 31 1 0 -1.362864 0.921129 1.829887 32 1 0 -0.792028 0.830767 0.140139 33 8 0 5.161689 2.667397 2.877376 34 1 0 6.089724 2.620504 3.137220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427799 0.000000 3 C 2.397975 1.365513 0.000000 4 C 2.840234 2.444487 1.395517 0.000000 5 C 4.230827 3.693264 2.412674 1.393017 0.000000 6 C 5.073046 4.184587 2.821680 2.436446 1.396018 7 C 6.527563 5.664227 4.302437 3.804075 2.522311 8 C 7.579759 6.577401 5.252134 4.955988 3.752578 9 C 7.850227 6.753919 5.524719 5.423715 4.400017 10 C 9.149038 7.981917 6.804922 6.810065 5.806377 11 C 9.738247 8.537937 7.474142 7.600021 6.730559 12 C 9.176095 8.015320 7.065462 7.247663 6.549888 13 C 7.907862 6.821161 5.871781 5.990466 5.369050 14 C 7.178695 6.119124 5.001153 4.960540 4.163090 15 H 6.262092 5.307776 4.180366 4.014215 3.286633 16 H 7.675029 6.664122 5.863871 6.023696 5.598800 17 N 10.073406 8.918180 8.100947 8.374546 7.794216 18 O 11.216427 10.018726 9.186147 9.480776 8.840945 19 O 9.832676 8.748902 8.066707 8.379112 7.960871 20 H 10.760959 9.530396 8.487080 8.650265 7.770300 21 H 9.808041 8.640405 7.426306 7.394210 6.309710 22 H 8.520774 7.532246 6.202059 5.868924 4.613331 23 H 6.892321 6.143785 4.802396 4.175523 2.881095 24 C 4.807012 3.624540 2.412335 2.777222 2.393478 25 C 3.654023 2.345095 1.397856 2.410421 2.771985 26 H 3.960396 2.540443 2.144362 3.387959 3.855377 27 H 5.751186 4.476741 3.387422 3.859976 3.379103 28 H 4.892168 4.586363 3.394351 2.150706 1.080693 29 H 2.550981 2.734170 2.160888 1.081217 2.140035 30 H 1.087452 2.017493 3.265692 3.900578 5.284167 31 H 1.092584 2.087542 2.674123 2.783014 4.095443 32 H 1.092982 2.088624 2.769333 2.875613 4.222797 33 O 7.008980 6.518953 5.218297 4.197663 2.871489 34 H 7.906220 7.336010 6.009112 5.081131 3.726286 6 7 8 9 10 6 C 0.000000 7 C 1.484956 0.000000 8 C 2.550291 1.380165 0.000000 9 C 3.209401 2.538553 1.429678 0.000000 10 C 4.565680 3.777933 2.456492 1.423469 0.000000 11 C 5.551184 4.973497 3.731975 2.449467 1.373313 12 C 5.529216 5.267396 4.253192 2.824973 2.398931 13 C 4.504472 4.489409 3.774787 2.443089 2.781520 14 C 3.222224 3.120639 2.526769 1.423748 2.420574 15 H 2.605878 2.865649 2.778258 2.169810 3.406916 16 H 4.945943 5.174292 4.659698 3.424118 3.861896 17 N 6.839203 6.670439 5.674901 4.246778 3.698357 18 O 7.799501 7.489891 6.362837 4.974492 4.104306 19 O 7.165936 7.210526 6.385817 4.971927 4.699825 20 H 6.556278 5.901128 4.595674 3.430238 2.139526 21 H 5.026339 4.020953 2.649422 2.162914 1.083890 22 H 3.460166 2.097077 1.086284 2.124939 2.595619 23 H 2.164079 1.081425 2.085162 3.447324 4.531216 24 C 1.404420 2.503371 3.098063 3.387036 4.571269 25 C 2.433596 3.783052 4.469676 4.628824 5.780304 26 H 3.416718 4.651512 5.151250 5.149676 6.132723 27 H 2.154273 2.704301 2.834708 2.961976 3.908732 28 H 2.128725 2.714503 3.978720 4.747329 6.145336 29 H 3.404557 4.660321 5.866287 6.357880 7.764957 30 H 6.040829 7.508947 8.514244 8.724108 9.975127 31 H 5.050025 6.427084 7.597779 8.061148 9.392828 32 H 5.201293 6.624454 7.662087 7.853708 9.183830 33 O 2.871061 2.225799 2.978771 3.812310 5.017793 34 H 3.456629 2.445072 2.773026 3.587429 4.602857 11 12 13 14 15 11 C 0.000000 12 C 1.403442 0.000000 13 C 2.430877 1.403932 0.000000 14 C 2.793741 2.406644 1.373917 0.000000 15 H 3.873268 3.379238 2.117563 1.079954 0.000000 16 H 3.405180 2.150592 1.080673 2.137037 2.444502 17 N 2.446938 1.421846 2.447404 3.703728 4.563180 18 O 2.732372 2.301319 3.572335 4.707123 5.652516 19 O 3.572019 2.301551 2.733262 4.106124 4.747249 20 H 1.080527 2.152783 3.407002 3.874156 4.953564 21 H 2.123611 3.379479 3.865379 3.405077 4.309112 22 H 3.963107 4.774881 4.556060 3.435114 3.813531 23 H 5.815946 6.246161 5.540586 4.176727 3.924824 24 C 5.388732 5.294173 4.346448 3.285977 2.849639 25 C 6.430060 6.127299 5.087661 4.244008 3.661518 26 H 6.644474 6.308947 5.390544 4.750639 4.323670 27 H 4.709779 4.777760 4.074386 3.118090 3.049839 28 H 7.121244 6.988646 5.819913 4.585543 3.712345 29 H 8.540034 8.128375 6.820957 5.832206 4.824082 30 H 10.498687 9.891952 8.655053 8.020079 7.144499 31 H 10.113644 9.674184 8.417415 7.544320 6.619284 32 H 9.714760 9.052896 7.720060 7.050845 6.065801 33 O 6.068025 6.177394 5.257745 4.011099 3.494722 34 H 5.676289 5.937802 5.198637 4.008514 3.733206 16 17 18 19 20 16 H 0.000000 17 N 2.660301 0.000000 18 O 3.899329 1.245902 0.000000 19 O 2.422412 1.245815 2.177276 0.000000 20 H 4.292209 2.664060 2.425665 3.903185 0.000000 21 H 4.945689 4.568058 4.757266 5.654924 2.455800 22 H 5.518973 6.168803 6.685376 7.017169 4.638917 23 H 6.245496 7.661763 8.420417 8.252689 6.669625 24 C 4.746488 6.506110 7.446093 6.798867 6.352222 25 C 5.237628 7.183015 8.185942 7.278593 7.390045 26 H 5.498216 7.239083 8.189201 7.300909 7.532027 27 H 4.637793 5.988881 6.812395 6.423249 5.591411 28 H 6.062556 8.252559 9.287396 8.438012 8.152234 29 H 6.758162 9.217015 10.357141 9.140892 9.603283 30 H 8.366467 10.708746 11.840505 10.407573 11.497157 31 H 8.290248 10.672574 11.795832 10.526189 11.139381 32 H 7.385210 9.903992 11.091560 9.577603 10.762882 33 O 5.734453 7.491610 8.381251 7.883189 7.007615 34 H 5.790679 7.253629 8.042430 7.757258 6.537490 21 22 23 24 25 21 H 0.000000 22 H 2.335607 0.000000 23 H 4.555714 2.317579 0.000000 24 C 5.089660 4.014478 3.217188 0.000000 25 C 6.370834 5.399032 4.406285 1.384886 0.000000 26 H 6.723407 6.039993 5.287509 2.150951 1.083463 27 H 4.358556 3.639709 3.437874 1.082903 2.132281 28 H 6.592220 4.718414 2.848608 3.368392 3.852436 29 H 8.358337 6.751327 4.923667 3.858203 3.399029 30 H 10.646417 9.457771 7.884611 5.619722 4.353771 31 H 9.961628 8.461681 6.622367 4.960755 3.957154 32 H 9.910146 8.642731 7.051120 5.112565 4.084934 33 O 5.325950 3.435282 2.318426 4.228208 5.221253 34 H 4.801163 2.990812 2.499705 4.723580 5.850883 26 27 28 29 30 26 H 0.000000 27 H 2.464753 0.000000 28 H 4.935880 4.266817 0.000000 29 H 4.291701 4.941029 2.465349 0.000000 30 H 4.421095 6.483435 5.975034 3.632010 0.000000 31 H 4.394622 5.939243 4.637984 2.339255 1.780511 32 H 4.512843 6.103220 4.743803 2.359741 1.779824 33 O 6.238519 4.720924 2.217534 4.635558 8.082556 34 H 6.814023 5.027756 3.163395 5.578060 8.970704 31 32 33 34 31 H 0.000000 32 H 1.785852 0.000000 33 O 6.834946 6.805323 0.000000 34 H 7.754874 7.716486 0.964866 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.561418 -2.232560 0.358197 2 8 0 4.374314 -2.181170 -0.433480 3 6 0 3.577010 -1.077177 -0.332817 4 6 0 3.757353 -0.051853 0.596513 5 6 0 2.879241 1.029401 0.613989 6 6 0 1.802830 1.116063 -0.270713 7 6 0 0.937026 2.320063 -0.347286 8 6 0 -0.412001 2.325631 -0.638749 9 6 0 -1.398096 1.324718 -0.374609 10 6 0 -2.700670 1.481078 -0.926983 11 6 0 -3.703897 0.568902 -0.709137 12 6 0 -3.455774 -0.552363 0.097617 13 6 0 -2.194412 -0.725328 0.689288 14 6 0 -1.195438 0.189837 0.460876 15 1 0 -0.240406 0.049564 0.945168 16 1 0 -2.023406 -1.577467 1.331525 17 7 0 -4.485664 -1.505468 0.326885 18 8 0 -5.604708 -1.324032 -0.189925 19 8 0 -4.244106 -2.499588 1.037823 20 1 0 -4.680946 0.702616 -1.150764 21 1 0 -2.900067 2.346038 -1.548997 22 1 0 -0.806587 3.251756 -1.046923 23 1 0 1.467025 3.228694 -0.598225 24 6 0 1.639761 0.072265 -1.196071 25 6 0 2.508490 -1.005688 -1.231236 26 1 0 2.377448 -1.799523 -1.956872 27 1 0 0.827448 0.116303 -1.910835 28 1 0 2.999729 1.817019 1.344083 29 1 0 4.567874 -0.085031 1.311346 30 1 0 6.096272 -3.122413 0.034707 31 1 0 6.184931 -1.351018 0.191294 32 1 0 5.324069 -2.317601 1.421702 33 8 0 1.243011 3.120789 1.706829 34 1 0 0.441137 3.653403 1.641351 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5401695 0.1578643 0.1333234 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1421.5401350758 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.23D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.74D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 0.002844 -0.000494 0.000398 Ang= 0.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 20829675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1761. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1602 999. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1761. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2312 2023. Error on total polarization charges = 0.02540 SCF Done: E(RB3LYP) = -935.941456489 A.U. after 14 cycles NFock= 14 Conv=0.29D-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 0.000245886 0.000012435 -0.000589745 2 8 -0.000594669 -0.000027810 0.001294415 3 6 0.000467512 -0.000098682 -0.000808542 4 6 -0.000036030 0.000106267 0.000116123 5 6 -0.000421820 -0.000097810 -0.000195444 6 6 -0.000135220 0.001232246 0.000069410 7 6 0.000276070 -0.001745086 -0.000147015 8 6 0.000130644 0.000706483 -0.000463135 9 6 0.000346475 -0.000258609 -0.000081391 10 6 -0.000109303 0.000110522 0.000076551 11 6 0.000119658 0.000027276 -0.000104878 12 6 -0.000151145 0.000093501 0.000127754 13 6 0.000057229 -0.000217263 -0.000098405 14 6 0.000231648 -0.000272666 0.000485332 15 1 -0.000118679 0.000004852 0.000176017 16 1 0.000063492 0.000100670 -0.000035818 17 7 0.000073331 -0.000115747 -0.000142832 18 8 -0.000064819 0.000067929 0.000009158 19 8 0.000038646 0.000061212 0.000083950 20 1 -0.000021712 -0.000019606 0.000014627 21 1 -0.000001883 -0.000013025 0.000005199 22 1 0.000038084 0.000099142 -0.000029662 23 1 -0.000013949 -0.000262295 0.000031892 24 6 -0.000014107 0.000197984 0.000205468 25 6 -0.000063632 0.000039766 -0.000237754 26 1 0.000021066 -0.000007054 -0.000084293 27 1 -0.000046549 0.000027946 0.000066450 28 1 -0.000318160 -0.000030596 0.000319799 29 1 -0.000042978 -0.000010909 0.000019394 30 1 0.000057713 -0.000000731 -0.000214871 31 1 -0.000157279 -0.000126056 0.000053613 32 1 0.000094771 0.000149135 0.000128928 33 8 0.000037377 0.000278820 0.000000021 34 1 0.000012331 -0.000012242 -0.000050316 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745086 RMS 0.000320866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001744342 RMS 0.000294339 Search for a saddle point. Step number 54 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 25 27 28 35 36 38 39 40 41 42 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 --- -0.01200 -0.00103 0.00145 0.00601 0.00783 Eigenvalues --- 0.01217 0.01282 0.01344 0.01499 0.01627 Eigenvalues --- 0.01739 0.01749 0.01788 0.01821 0.01993 Eigenvalues --- 0.02082 0.02200 0.02301 0.02332 0.02470 Eigenvalues --- 0.02541 0.02611 0.02720 0.02822 0.02943 Eigenvalues --- 0.03081 0.03314 0.03834 0.06227 0.06671 Eigenvalues --- 0.08520 0.08557 0.09696 0.10864 0.10910 Eigenvalues --- 0.11056 0.11251 0.11380 0.11563 0.11780 Eigenvalues --- 0.12175 0.12431 0.12576 0.12758 0.14680 Eigenvalues --- 0.17320 0.17585 0.17698 0.18272 0.18578 Eigenvalues --- 0.19002 0.19182 0.19728 0.19987 0.21880 Eigenvalues --- 0.21980 0.23259 0.24851 0.25719 0.27226 Eigenvalues --- 0.28049 0.31625 0.32103 0.32370 0.32882 Eigenvalues --- 0.33061 0.33834 0.34171 0.34764 0.35198 Eigenvalues --- 0.35329 0.35474 0.35527 0.35592 0.35867 Eigenvalues --- 0.36173 0.36520 0.36656 0.37172 0.38632 Eigenvalues --- 0.39352 0.40322 0.40758 0.42796 0.43695 Eigenvalues --- 0.44126 0.44708 0.46088 0.46340 0.48496 Eigenvalues --- 0.48580 0.51852 0.51882 0.52131 0.64431 Eigenvalues --- 2.07023 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D41 D26 1 -0.78402 -0.22671 0.21691 -0.18521 0.17620 D43 D40 D36 D32 D35 1 -0.15378 -0.15046 0.14748 0.13670 -0.13368 RFO step: Lambda0=2.580399242D-06 Lambda=-1.06478653D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17088752 RMS(Int)= 0.01896299 Iteration 2 RMS(Cart)= 0.07384453 RMS(Int)= 0.00166003 Iteration 3 RMS(Cart)= 0.00351890 RMS(Int)= 0.00017774 Iteration 4 RMS(Cart)= 0.00000479 RMS(Int)= 0.00017773 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69815 0.00002 0.00000 0.00143 0.00143 2.69958 R2 2.05499 0.00001 0.00000 -0.00000 -0.00000 2.05498 R3 2.06468 -0.00000 0.00000 -0.00038 -0.00038 2.06431 R4 2.06544 0.00000 0.00000 -0.00018 -0.00018 2.06526 R5 2.58045 0.00004 0.00000 -0.00183 -0.00183 2.57861 R6 2.63715 -0.00007 0.00000 0.00467 0.00462 2.64177 R7 2.64157 -0.00014 0.00000 -0.00305 -0.00310 2.63846 R8 2.63242 -0.00003 0.00000 -0.00752 -0.00751 2.62491 R9 2.04320 0.00001 0.00000 -0.00007 -0.00007 2.04313 R10 2.63809 0.00045 0.00000 0.01305 0.01309 2.65118 R11 2.04221 -0.00011 0.00000 0.00215 0.00215 2.04436 R12 2.80616 0.00041 0.00000 -0.01233 -0.01233 2.79383 R13 2.65397 -0.00009 0.00000 -0.00526 -0.00521 2.64876 R14 2.60813 0.00034 0.00000 0.00789 0.00789 2.61602 R15 2.04360 -0.00020 0.00000 -0.00230 -0.00228 2.04132 R16 4.20615 0.00007 0.00000 -0.05808 -0.05803 4.14812 R17 2.70170 0.00004 0.00000 -0.00806 -0.00806 2.69364 R18 2.05278 0.00001 0.00000 0.00013 0.00013 2.05291 R19 2.68997 -0.00009 0.00000 0.00249 0.00249 2.69246 R20 2.69049 -0.00055 0.00000 -0.00549 -0.00548 2.68501 R21 2.59518 0.00002 0.00000 -0.00178 -0.00178 2.59341 R22 2.04826 0.00000 0.00000 0.00017 0.00017 2.04843 R23 2.65212 -0.00006 0.00000 0.00316 0.00315 2.65527 R24 2.04190 -0.00000 0.00000 -0.00001 -0.00001 2.04189 R25 2.65305 -0.00010 0.00000 0.00175 0.00175 2.65479 R26 2.68690 0.00005 0.00000 -0.00594 -0.00594 2.68096 R27 2.59633 0.00013 0.00000 -0.00074 -0.00074 2.59558 R28 2.04218 0.00001 0.00000 0.00013 0.00013 2.04231 R29 2.04082 0.00005 0.00000 0.00198 0.00198 2.04279 R30 2.35441 -0.00008 0.00000 0.00261 0.00261 2.35703 R31 2.35425 -0.00010 0.00000 0.00249 0.00249 2.35674 R32 4.38119 0.00025 0.00000 -0.02303 -0.02308 4.35811 R33 2.61706 0.00014 0.00000 0.00318 0.00318 2.62023 R34 2.04639 -0.00003 0.00000 -0.00123 -0.00123 2.04516 R35 2.04745 0.00000 0.00000 -0.00015 -0.00015 2.04730 R36 1.82333 -0.00000 0.00000 0.00067 0.00067 1.82400 A1 1.84776 0.00002 0.00000 0.00017 0.00017 1.84793 A2 1.93985 0.00001 0.00000 -0.00025 -0.00025 1.93960 A3 1.94096 -0.00001 0.00000 -0.00044 -0.00044 1.94053 A4 1.91145 -0.00000 0.00000 0.00027 0.00027 1.91173 A5 1.90985 -0.00001 0.00000 -0.00013 -0.00013 1.90971 A6 1.91277 -0.00001 0.00000 0.00038 0.00038 1.91314 A7 2.06426 0.00000 0.00000 0.00137 0.00137 2.06563 A8 2.17444 -0.00003 0.00000 -0.00322 -0.00319 2.17125 A9 2.02672 0.00007 0.00000 0.00283 0.00286 2.02957 A10 2.08199 -0.00004 0.00000 0.00040 0.00034 2.08232 A11 2.09115 0.00000 0.00000 -0.00284 -0.00285 2.08830 A12 2.11135 -0.00003 0.00000 -0.00083 -0.00083 2.11052 A13 2.08067 0.00003 0.00000 0.00367 0.00368 2.08435 A14 2.12502 0.00016 0.00000 0.00480 0.00487 2.12989 A15 2.09890 -0.00021 0.00000 -0.00463 -0.00469 2.09421 A16 2.05880 0.00005 0.00000 -0.00031 -0.00035 2.05845 A17 2.13244 0.00065 0.00000 -0.03442 -0.03475 2.09769 A18 2.04986 -0.00035 0.00000 -0.00556 -0.00585 2.04402 A19 2.09547 -0.00030 0.00000 0.03464 0.03393 2.12939 A20 2.19451 0.00168 0.00000 0.02270 0.02271 2.21722 A21 1.99047 -0.00065 0.00000 -0.01339 -0.01343 1.97704 A22 1.73548 -0.00071 0.00000 -0.01460 -0.01454 1.72094 A23 2.01157 -0.00085 0.00000 -0.00769 -0.00764 2.00394 A24 1.90478 -0.00023 0.00000 -0.00742 -0.00732 1.89746 A25 2.25535 0.00174 0.00000 0.00273 0.00258 2.25793 A26 2.02399 -0.00092 0.00000 -0.00317 -0.00332 2.02067 A27 1.99957 -0.00081 0.00000 -0.00236 -0.00252 1.99705 A28 2.07437 -0.00030 0.00000 0.00380 0.00376 2.07813 A29 2.17523 0.00026 0.00000 -0.00569 -0.00571 2.16951 A30 2.03256 0.00004 0.00000 0.00134 0.00132 2.03388 A31 2.13407 0.00001 0.00000 -0.00197 -0.00197 2.13210 A32 2.06995 -0.00000 0.00000 0.00074 0.00073 2.07069 A33 2.07910 -0.00001 0.00000 0.00116 0.00115 2.08025 A34 2.08599 -0.00006 0.00000 0.00076 0.00076 2.08674 A35 2.11009 0.00002 0.00000 -0.00028 -0.00028 2.10981 A36 2.08711 0.00004 0.00000 -0.00048 -0.00048 2.08663 A37 2.09385 0.00000 0.00000 -0.00080 -0.00081 2.09305 A38 2.09461 -0.00002 0.00000 -0.00038 -0.00038 2.09423 A39 2.09467 0.00002 0.00000 0.00119 0.00120 2.09586 A40 2.09571 -0.00008 0.00000 -0.00151 -0.00151 2.09420 A41 2.08263 0.00005 0.00000 0.00065 0.00065 2.08328 A42 2.10480 0.00003 0.00000 0.00085 0.00086 2.10565 A43 2.12353 0.00009 0.00000 0.00202 0.00202 2.12555 A44 2.08583 -0.00021 0.00000 -0.00940 -0.00941 2.07642 A45 2.07364 0.00012 0.00000 0.00740 0.00740 2.08104 A46 2.07839 -0.00003 0.00000 0.00064 0.00064 2.07903 A47 2.07885 -0.00002 0.00000 0.00120 0.00120 2.08005 A48 2.12595 0.00006 0.00000 -0.00184 -0.00184 2.12410 A49 2.12046 0.00017 0.00000 0.00178 0.00187 2.12232 A50 2.08492 -0.00010 0.00000 0.00046 0.00041 2.08533 A51 2.07767 -0.00007 0.00000 -0.00235 -0.00241 2.07526 A52 2.09785 0.00006 0.00000 0.00135 0.00133 2.09918 A53 2.07765 -0.00004 0.00000 -0.00066 -0.00067 2.07698 A54 2.10765 -0.00002 0.00000 -0.00075 -0.00075 2.10690 A55 1.59250 0.00002 0.00000 0.04535 0.04528 1.63778 A56 1.55793 -0.00000 0.00000 0.05646 0.05648 1.61441 D1 -3.02277 -0.00042 0.00000 0.02522 0.02522 -2.99755 D2 -0.94862 -0.00040 0.00000 0.02552 0.02552 -0.92310 D3 1.18759 -0.00041 0.00000 0.02551 0.02551 1.21311 D4 -0.12788 0.00051 0.00000 -0.02576 -0.02576 -0.15364 D5 3.02305 0.00044 0.00000 -0.02593 -0.02593 2.99712 D6 -3.13776 0.00001 0.00000 0.00840 0.00848 -3.12929 D7 -0.00272 0.00004 0.00000 0.00793 0.00783 0.00510 D8 -0.00579 0.00009 0.00000 0.00858 0.00867 0.00288 D9 3.12925 0.00012 0.00000 0.00812 0.00802 3.13727 D10 3.13219 0.00000 0.00000 -0.00556 -0.00547 3.12672 D11 -0.01829 0.00004 0.00000 -0.01334 -0.01345 -0.03174 D12 -0.00058 -0.00007 0.00000 -0.00569 -0.00562 -0.00620 D13 3.13212 -0.00003 0.00000 -0.01348 -0.01359 3.11853 D14 0.01113 0.00003 0.00000 0.00434 0.00415 0.01528 D15 3.11900 0.00013 0.00000 -0.00088 -0.00126 3.11774 D16 -3.12402 0.00001 0.00000 0.00482 0.00481 -3.11922 D17 -0.01616 0.00011 0.00000 -0.00041 -0.00060 -0.01676 D18 -3.03952 -0.00014 0.00000 0.03318 0.03206 -3.00746 D19 -0.00962 -0.00017 0.00000 -0.01947 -0.01932 -0.02893 D20 0.13505 -0.00023 0.00000 0.03837 0.03745 0.17250 D21 -3.11823 -0.00026 0.00000 -0.01427 -0.01393 -3.13216 D22 -2.56699 -0.00017 0.00000 -0.31478 -0.31479 -2.88178 D23 1.03338 -0.00032 0.00000 -0.31568 -0.31568 0.71769 D24 -0.43881 -0.00008 0.00000 -0.32436 -0.32448 -0.76329 D25 0.68913 -0.00013 0.00000 -0.25815 -0.25807 0.43106 D26 -1.99369 -0.00029 0.00000 -0.25905 -0.25897 -2.25266 D27 2.81731 -0.00005 0.00000 -0.26773 -0.26776 2.54955 D28 0.00307 0.00019 0.00000 0.02235 0.02236 0.02543 D29 -3.12000 0.00008 0.00000 0.02925 0.02945 -3.09055 D30 3.03545 0.00022 0.00000 -0.03368 -0.03467 3.00077 D31 -0.08762 0.00011 0.00000 -0.02679 -0.02759 -0.11521 D32 0.52440 -0.00043 0.00000 0.07357 0.07355 0.59795 D33 -2.72277 -0.00028 0.00000 0.03877 0.03875 -2.68402 D34 -3.08077 -0.00022 0.00000 0.07331 0.07329 -3.00748 D35 -0.04476 -0.00007 0.00000 0.03850 0.03850 -0.00627 D36 -1.52828 -0.00046 0.00000 0.08471 0.08474 -1.44354 D37 1.50773 -0.00031 0.00000 0.04990 0.04994 1.55767 D38 -2.80861 -0.00063 0.00000 0.02528 0.02524 -2.78337 D39 -0.48408 0.00080 0.00000 0.03906 0.03918 -0.44490 D40 -2.99937 -0.00007 0.00000 -0.00810 -0.00809 -3.00746 D41 0.19291 -0.00015 0.00000 0.00541 0.00540 0.19831 D42 0.24659 -0.00021 0.00000 0.02636 0.02636 0.27296 D43 -2.84432 -0.00030 0.00000 0.03986 0.03986 -2.80446 D44 -3.13186 -0.00003 0.00000 0.00743 0.00747 -3.12440 D45 0.02130 -0.00004 0.00000 0.01424 0.01427 0.03557 D46 -0.03685 0.00005 0.00000 -0.00519 -0.00520 -0.04205 D47 3.11631 0.00004 0.00000 0.00162 0.00160 3.11791 D48 3.12376 0.00002 0.00000 -0.01262 -0.01259 3.11117 D49 0.00303 -0.00001 0.00000 -0.01363 -0.01360 -0.01057 D50 0.03175 -0.00006 0.00000 0.00052 0.00052 0.03227 D51 -3.08898 -0.00008 0.00000 -0.00049 -0.00049 -3.08947 D52 0.01438 -0.00003 0.00000 0.00453 0.00454 0.01891 D53 -3.12662 -0.00000 0.00000 0.00691 0.00691 -3.11971 D54 -3.13884 -0.00002 0.00000 -0.00232 -0.00231 -3.14115 D55 0.00335 0.00001 0.00000 0.00006 0.00006 0.00341 D56 0.01471 -0.00000 0.00000 0.00084 0.00084 0.01554 D57 -3.13830 -0.00001 0.00000 0.00207 0.00207 -3.13623 D58 -3.12747 -0.00003 0.00000 -0.00151 -0.00150 -3.12898 D59 0.00270 -0.00003 0.00000 -0.00027 -0.00027 0.00243 D60 -0.01954 -0.00000 0.00000 -0.00545 -0.00545 -0.02499 D61 3.11103 -0.00003 0.00000 -0.00575 -0.00575 3.10529 D62 3.13347 0.00000 0.00000 -0.00667 -0.00667 3.12679 D63 -0.01914 -0.00002 0.00000 -0.00697 -0.00697 -0.02611 D64 -0.00788 0.00001 0.00000 0.00561 0.00561 -0.00227 D65 3.13252 0.00003 0.00000 0.00613 0.00613 3.13864 D66 3.12229 0.00000 0.00000 0.00683 0.00683 3.12912 D67 -0.02050 0.00002 0.00000 0.00735 0.00735 -0.01315 D68 -0.00461 0.00003 0.00000 0.00472 0.00473 0.00012 D69 3.11626 0.00005 0.00000 0.00553 0.00555 3.12181 D70 -3.13505 0.00006 0.00000 0.00503 0.00503 -3.13001 D71 -0.01417 0.00008 0.00000 0.00584 0.00585 -0.00832 D72 1.64275 0.00005 0.00000 -0.01093 -0.01082 1.63193 D73 0.00192 -0.00007 0.00000 -0.01018 -0.01040 -0.00848 D74 -3.13062 -0.00012 0.00000 -0.00227 -0.00229 -3.13291 D75 3.12506 0.00004 0.00000 -0.01702 -0.01742 3.10764 D76 -0.00748 -0.00000 0.00000 -0.00911 -0.00931 -0.01679 Item Value Threshold Converged? Maximum Force 0.001744 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 1.014182 0.001800 NO RMS Displacement 0.232268 0.001200 NO Predicted change in Energy=-4.471002D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310189 0.307359 1.227054 2 8 0 -0.260805 -0.657876 1.315882 3 6 0 0.936648 -0.266801 1.840422 4 6 0 1.273804 1.056679 2.138800 5 6 0 2.529458 1.345658 2.657703 6 6 0 3.490533 0.347998 2.879668 7 6 0 4.747248 0.670853 3.588320 8 6 0 5.897602 -0.097656 3.638018 9 6 0 6.463067 -0.944446 2.640525 10 6 0 7.574263 -1.768685 2.980959 11 6 0 8.180119 -2.592627 2.065830 12 6 0 7.714040 -2.617998 0.740514 13 6 0 6.646703 -1.788935 0.357017 14 6 0 6.040973 -0.976540 1.284203 15 1 0 5.232939 -0.329941 0.971870 16 1 0 6.317590 -1.790827 -0.672392 17 7 0 8.329414 -3.471152 -0.211408 18 8 0 9.284363 -4.189813 0.145409 19 8 0 7.901479 -3.483918 -1.382753 20 1 0 9.009037 -3.224159 2.351479 21 1 0 7.938979 -1.753590 4.001631 22 1 0 6.526113 0.048704 4.511926 23 1 0 4.603889 1.327654 4.433857 24 6 0 3.120137 -0.972018 2.588071 25 6 0 1.869818 -1.278933 2.073218 26 1 0 1.595647 -2.305242 1.860512 27 1 0 3.814800 -1.777035 2.789721 28 1 0 2.804156 2.370298 2.869851 29 1 0 0.572787 1.861285 1.965207 30 1 0 -2.197976 -0.244980 0.928216 31 1 0 -1.486399 0.787449 2.192334 32 1 0 -1.084905 1.067564 0.474895 33 8 0 5.210622 2.568517 2.587036 34 1 0 6.146373 2.538644 2.821828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428557 0.000000 3 C 2.398782 1.364542 0.000000 4 C 2.840736 2.443751 1.397964 0.000000 5 C 4.227021 3.687845 2.409360 1.389041 0.000000 6 C 5.077372 4.186854 2.824949 2.442335 1.402946 7 C 6.511547 5.657746 4.295930 3.783488 2.497999 8 C 7.611113 6.605463 5.279302 4.995964 3.793227 9 C 7.999277 6.859101 5.625005 5.584325 4.551720 10 C 9.290836 8.086698 6.900320 6.956127 5.937481 11 C 9.958886 8.692232 7.611055 7.811527 6.913058 12 C 9.499007 8.232332 7.257477 7.545535 6.801916 13 C 8.274270 7.064870 6.092792 6.335638 5.663085 14 C 7.462657 6.309910 5.183363 5.252640 4.428301 15 H 6.579042 5.514265 4.383662 4.354216 3.599788 16 H 8.135926 6.965063 6.131185 6.438235 5.939446 17 N 10.453145 9.167279 8.314497 8.706685 8.066780 18 O 11.560235 10.244746 9.378030 9.781020 9.087453 19 O 10.297557 9.049421 8.321513 8.771797 8.276998 20 H 10.964596 9.674102 8.612236 8.843338 7.934856 21 H 9.873849 8.697718 7.477567 7.469425 6.377648 22 H 8.500878 7.535000 6.203112 5.851025 4.592765 23 H 6.804477 6.109775 4.766219 4.053415 2.730991 24 C 4.808010 3.626006 2.413283 2.779641 2.392775 25 C 3.653048 2.344958 1.396214 2.411352 2.768614 26 H 3.958640 2.541034 2.142411 3.388737 3.851829 27 H 5.749099 4.476079 3.386110 3.861385 3.379459 28 H 4.886956 4.580246 3.391402 2.145230 1.081829 29 H 2.550520 2.731788 2.162571 1.081180 2.138687 30 H 1.087451 2.018266 3.264730 3.900396 5.279194 31 H 1.092384 2.087873 2.665791 2.773819 4.081088 32 H 1.092889 2.088909 2.780624 2.886557 4.231502 33 O 7.034441 6.477805 5.182983 4.240885 2.947714 34 H 7.944951 7.316935 5.997909 5.138548 3.812115 6 7 8 9 10 6 C 0.000000 7 C 1.478430 0.000000 8 C 2.562750 1.384338 0.000000 9 C 3.250164 2.539988 1.425411 0.000000 10 C 4.600811 3.783153 2.456676 1.424788 0.000000 11 C 5.594804 4.975227 3.729147 2.448478 1.372372 12 C 5.586692 5.265775 4.248187 2.824137 2.400097 13 C 4.570740 4.483280 3.766503 2.441576 2.783137 14 C 3.287044 3.113934 2.516632 1.420846 2.420217 15 H 2.671194 2.843113 2.757549 2.162231 3.404148 16 H 5.018362 5.165221 4.650038 3.422418 3.863508 17 N 6.896044 6.665286 5.666768 4.242760 3.695923 18 O 7.850883 7.487664 6.357217 4.971692 4.102029 19 O 7.232445 7.205751 6.378905 4.970383 4.700114 20 H 6.594936 5.904552 4.594695 3.429665 2.138510 21 H 5.046201 4.029379 2.653592 2.164633 1.083982 22 H 3.459565 2.098686 1.086353 2.119543 2.597187 23 H 2.148206 1.080219 2.082922 3.440207 4.530050 24 C 1.401665 2.519327 3.095353 3.343455 4.541836 25 C 2.433923 3.791675 4.479627 4.640222 5.796942 26 H 3.415985 4.666374 5.151678 5.113900 6.106320 27 H 2.151512 2.738498 2.806774 2.780069 3.764333 28 H 2.135628 2.679537 4.031165 4.942444 6.316443 29 H 3.411674 4.634409 5.915184 6.559237 7.951673 30 H 6.043089 7.493399 8.538332 8.856350 10.101093 31 H 5.043352 6.389110 7.576074 8.148273 9.447293 32 H 5.218749 6.623051 7.753612 8.106172 9.450178 33 O 2.824012 2.195089 2.947030 3.729932 4.955128 34 H 3.443219 2.456360 2.770944 3.502153 4.540625 11 12 13 14 15 11 C 0.000000 12 C 1.405110 0.000000 13 C 2.432556 1.404857 0.000000 14 C 2.792601 2.406061 1.373523 0.000000 15 H 3.873289 3.382985 2.122601 1.081001 0.000000 16 H 3.407309 2.151880 1.080741 2.137251 2.452398 17 N 2.445384 1.418701 2.446319 3.700931 4.566783 18 O 2.731002 2.300145 3.572988 4.705480 5.656473 19 O 3.572780 2.300698 2.733903 4.106224 4.755305 20 H 1.080524 2.153986 3.408572 3.873018 4.953658 21 H 2.123549 3.381225 3.867097 3.404504 4.304518 22 H 3.961786 4.769278 4.544747 3.421211 3.787831 23 H 5.810816 6.235542 5.523300 4.158707 3.889560 24 C 5.338776 5.217917 4.252249 3.198652 2.736476 25 C 6.445599 6.141996 5.101380 4.255881 3.663896 26 H 6.593938 6.227917 5.295304 4.675309 4.233367 27 H 4.499468 4.484477 3.733345 2.804144 2.722092 28 H 7.360574 7.316019 6.195056 4.918597 4.097879 29 H 8.815836 8.518294 7.266556 6.198232 5.244541 30 H 10.700956 10.193846 8.996578 8.279021 7.431529 31 H 10.241216 9.917305 8.726597 7.784453 6.920087 32 H 10.088050 9.543341 8.243255 7.457311 6.489620 33 O 5.977205 6.047866 5.101245 3.867078 3.318180 34 H 5.571140 5.777577 5.005353 3.838218 3.533480 16 17 18 19 20 16 H 0.000000 17 N 2.661471 0.000000 18 O 3.902009 1.247285 0.000000 19 O 2.424845 1.247133 2.178517 0.000000 20 H 4.294429 2.662945 2.423847 3.903670 0.000000 21 H 4.947401 4.566416 4.755596 5.655708 2.455728 22 H 5.504953 6.160450 6.681275 7.008443 4.641559 23 H 6.223783 7.647650 8.410711 8.237613 6.667880 24 C 4.639480 6.420226 7.370107 6.703604 6.309299 25 C 5.251960 7.193866 8.195434 7.292916 7.404713 26 H 5.383027 7.141135 8.099972 7.188293 7.486241 27 H 4.272046 5.679660 6.536819 6.084729 5.409835 28 H 6.496666 8.610758 9.615130 8.850942 8.370615 29 H 7.300522 9.661148 10.761924 9.669010 9.858055 30 H 8.801503 11.069456 12.166290 10.854966 11.683249 31 H 8.703816 10.966487 12.040447 10.915955 11.237104 32 H 8.017706 10.473794 11.630576 10.243141 11.127808 33 O 5.554560 7.350901 8.260262 7.722169 6.930984 34 H 5.566256 7.076992 7.891915 7.551830 6.451819 21 22 23 24 25 21 H 0.000000 22 H 2.346242 0.000000 23 H 4.561108 2.310142 0.000000 24 C 5.082346 4.042742 3.301051 0.000000 25 C 6.385827 5.421347 4.454442 1.386567 0.000000 26 H 6.717632 6.072937 5.373040 2.151953 1.083386 27 H 4.298619 3.694662 3.600685 1.082253 2.131769 28 H 6.682348 4.683927 2.602356 3.369024 3.850260 29 H 8.454296 6.724085 4.756972 3.860642 3.399253 30 H 10.699516 9.436046 7.812046 5.618365 4.350522 31 H 9.928151 8.374163 6.512132 4.946970 3.943136 32 H 10.090950 8.675442 6.935662 5.129112 4.097692 33 O 5.303359 3.432955 2.306212 4.111632 5.121313 34 H 4.798816 3.033222 2.538581 4.640850 5.781282 26 27 28 29 30 26 H 0.000000 27 H 2.463144 0.000000 28 H 4.933553 4.269449 0.000000 29 H 4.291521 4.942453 2.460993 0.000000 30 H 4.416495 6.478107 5.969167 3.631643 0.000000 31 H 4.378796 5.919136 4.623128 2.333443 1.780518 32 H 4.525607 6.120236 4.749498 2.366213 1.779663 33 O 6.111416 4.568722 2.431121 4.732480 8.096590 34 H 6.715390 4.905338 3.346798 5.679566 8.997915 31 32 33 34 31 H 0.000000 32 H 1.785849 0.000000 33 O 6.941043 6.807912 0.000000 34 H 7.856345 7.743613 0.965220 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.835308 -2.024892 0.202398 2 8 0 4.515526 -2.152094 -0.329361 3 6 0 3.685131 -1.071062 -0.267813 4 6 0 3.968386 0.103515 0.435351 5 6 0 3.043344 1.139695 0.443298 6 6 0 1.811955 1.043046 -0.221983 7 6 0 0.931288 2.225499 -0.331461 8 6 0 -0.406000 2.238959 -0.689051 9 6 0 -1.423674 1.277921 -0.419718 10 6 0 -2.699954 1.430418 -1.034433 11 6 0 -3.730955 0.554347 -0.804344 12 6 0 -3.542985 -0.520209 0.081282 13 6 0 -2.311340 -0.679946 0.737908 14 6 0 -1.283128 0.196731 0.491369 15 1 0 -0.346683 0.073437 1.017136 16 1 0 -2.187691 -1.489827 1.442753 17 7 0 -4.600511 -1.435070 0.320822 18 8 0 -5.690819 -1.268487 -0.261587 19 8 0 -4.416079 -2.385179 1.107344 20 1 0 -4.684505 0.678266 -1.297212 21 1 0 -2.851706 2.257501 -1.718480 22 1 0 -0.766071 3.161035 -1.136586 23 1 0 1.467231 3.138486 -0.546152 24 6 0 1.561110 -0.138453 -0.933180 25 6 0 2.474758 -1.181207 -0.955039 26 1 0 2.269647 -2.085006 -1.516112 27 1 0 0.643904 -0.234664 -1.499527 28 1 0 3.247213 2.042282 1.003770 29 1 0 4.895807 0.215250 0.979736 30 1 0 6.359562 -2.934211 -0.081934 31 1 0 6.349067 -1.159229 -0.221847 32 1 0 5.815817 -1.942305 1.291988 33 8 0 1.117511 2.965293 1.726801 34 1 0 0.303419 3.482050 1.683623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5829706 0.1502171 0.1291636 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1418.2768998701 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.08D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.57D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.012658 0.000610 -0.001857 Ang= 1.47 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= 21178947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 512. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2539 2346. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 512. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-14 for 2267 2189. Error on total polarization charges = 0.02515 SCF Done: E(RB3LYP) = -935.940940765 A.U. after 17 cycles NFock= 17 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 0.000274208 0.000168280 -0.000691530 2 8 -0.000496374 -0.000540647 0.001829258 3 6 0.000032424 0.001244113 -0.001327808 4 6 -0.000405207 -0.000271317 -0.000466644 5 6 0.003446166 -0.001418232 -0.000841172 6 6 -0.004135274 0.003544938 0.002784495 7 6 0.001152720 0.001160189 -0.001897536 8 6 0.001396582 -0.000302999 -0.000953047 9 6 0.001263327 0.000223604 0.002709702 10 6 0.000142432 -0.000486059 -0.000144625 11 6 -0.000188710 0.000123530 0.000177392 12 6 0.000421858 -0.000367623 -0.000168376 13 6 -0.000546204 0.000300459 0.000360853 14 6 -0.000749931 -0.000470151 -0.002414837 15 1 0.000735408 -0.000630034 -0.000666347 16 1 0.000020445 -0.000046186 0.000032477 17 7 -0.000142806 0.000543147 0.000418363 18 8 0.000296378 -0.000243467 0.000005202 19 8 -0.000091191 -0.000088943 -0.000469377 20 1 0.000023001 0.000000225 -0.000077146 21 1 0.000083818 0.000136783 -0.000057426 22 1 -0.000398203 0.000028237 0.000238025 23 1 -0.000448853 -0.000911919 0.001181725 24 6 -0.000567559 -0.000897194 -0.000175917 25 6 0.001094242 -0.000292509 0.000109572 26 1 0.000079382 -0.000011969 -0.000088856 27 1 -0.000499704 -0.000217524 0.000019951 28 1 -0.000721896 0.000067239 0.000214698 29 1 0.000048203 0.000025800 0.000144902 30 1 0.000100638 0.000013803 -0.000232893 31 1 -0.000201867 -0.000215361 0.000067413 32 1 0.000149648 0.000155679 0.000149458 33 8 -0.001070547 0.000134026 0.000221477 34 1 -0.000096557 -0.000457914 0.000008573 ------------------------------------------------------------------- Cartesian Forces: Max 0.004135274 RMS 0.000971442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004282083 RMS 0.000738916 Search for a saddle point. Step number 55 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.01222 0.00141 0.00217 0.00601 0.00799 Eigenvalues --- 0.01219 0.01283 0.01351 0.01505 0.01634 Eigenvalues --- 0.01742 0.01754 0.01789 0.01822 0.01993 Eigenvalues --- 0.02084 0.02201 0.02302 0.02333 0.02471 Eigenvalues --- 0.02542 0.02610 0.02720 0.02823 0.02944 Eigenvalues --- 0.03081 0.03316 0.03833 0.06222 0.06677 Eigenvalues --- 0.08520 0.08557 0.09697 0.10864 0.10909 Eigenvalues --- 0.11057 0.11251 0.11380 0.11565 0.11780 Eigenvalues --- 0.12174 0.12431 0.12575 0.12758 0.14651 Eigenvalues --- 0.17322 0.17584 0.17703 0.18272 0.18581 Eigenvalues --- 0.19004 0.19183 0.19690 0.19978 0.21880 Eigenvalues --- 0.21979 0.23226 0.24841 0.25660 0.27194 Eigenvalues --- 0.28058 0.31624 0.32099 0.32380 0.32882 Eigenvalues --- 0.33065 0.33834 0.34171 0.34765 0.35195 Eigenvalues --- 0.35340 0.35471 0.35529 0.35592 0.35867 Eigenvalues --- 0.36170 0.36520 0.36647 0.37173 0.38626 Eigenvalues --- 0.39349 0.40323 0.40757 0.42800 0.43694 Eigenvalues --- 0.44126 0.44710 0.46087 0.46344 0.48496 Eigenvalues --- 0.48578 0.51852 0.51882 0.52131 0.64432 Eigenvalues --- 2.07158 Eigenvectors required to have negative eigenvalues: R16 R32 D41 D23 D36 1 0.78524 0.22595 0.18214 -0.16472 -0.16242 D40 D32 D43 D27 D26 1 0.14997 -0.14924 0.14490 0.14489 -0.13025 RFO step: Lambda0=1.078227881D-04 Lambda=-9.94540304D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13908815 RMS(Int)= 0.00481367 Iteration 2 RMS(Cart)= 0.00949486 RMS(Int)= 0.00009033 Iteration 3 RMS(Cart)= 0.00003831 RMS(Int)= 0.00008921 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69958 -0.00010 0.00000 -0.00091 -0.00091 2.69867 R2 2.05498 -0.00003 0.00000 -0.00001 -0.00001 2.05497 R3 2.06431 0.00000 0.00000 0.00021 0.00021 2.06452 R4 2.06526 0.00003 0.00000 0.00016 0.00016 2.06542 R5 2.57861 -0.00017 0.00000 0.00097 0.00097 2.57958 R6 2.64177 -0.00045 0.00000 -0.00349 -0.00353 2.63824 R7 2.63846 0.00038 0.00000 0.00280 0.00277 2.64123 R8 2.62491 0.00040 0.00000 0.00545 0.00546 2.63036 R9 2.04313 -0.00004 0.00000 0.00003 0.00003 2.04317 R10 2.65118 -0.00227 0.00000 -0.01035 -0.01032 2.64086 R11 2.04436 -0.00008 0.00000 -0.00135 -0.00135 2.04301 R12 2.79383 0.00049 0.00000 0.00777 0.00777 2.80160 R13 2.64876 0.00106 0.00000 0.00431 0.00434 2.65311 R14 2.61602 0.00255 0.00000 -0.00620 -0.00620 2.60982 R15 2.04132 0.00032 0.00000 0.00178 0.00178 2.04310 R16 4.14812 -0.00090 0.00000 0.06064 0.06065 4.20876 R17 2.69364 0.00134 0.00000 0.00686 0.00686 2.70049 R18 2.05291 -0.00004 0.00000 -0.00001 -0.00001 2.05290 R19 2.69246 0.00046 0.00000 -0.00219 -0.00218 2.69027 R20 2.68501 0.00292 0.00000 0.00484 0.00484 2.68985 R21 2.59341 0.00001 0.00000 0.00151 0.00151 2.59492 R22 2.04843 -0.00003 0.00000 -0.00015 -0.00015 2.04827 R23 2.65527 -0.00009 0.00000 -0.00262 -0.00262 2.65266 R24 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04190 R25 2.65479 0.00009 0.00000 -0.00143 -0.00143 2.65336 R26 2.68096 -0.00006 0.00000 0.00499 0.00499 2.68595 R27 2.59558 -0.00040 0.00000 0.00052 0.00052 2.59610 R28 2.04231 -0.00003 0.00000 -0.00011 -0.00011 2.04220 R29 2.04279 -0.00073 0.00000 -0.00153 -0.00153 2.04126 R30 2.35703 0.00037 0.00000 -0.00220 -0.00220 2.35483 R31 2.35674 0.00048 0.00000 -0.00205 -0.00205 2.35469 R32 4.35811 0.00031 0.00000 0.03214 0.03213 4.39024 R33 2.62023 -0.00090 0.00000 -0.00285 -0.00285 2.61738 R34 2.04516 -0.00016 0.00000 0.00057 0.00057 2.04574 R35 2.04730 0.00001 0.00000 0.00011 0.00011 2.04741 R36 1.82400 -0.00008 0.00000 -0.00052 -0.00052 1.82348 A1 1.84793 -0.00007 0.00000 -0.00012 -0.00012 1.84781 A2 1.93960 0.00002 0.00000 0.00010 0.00010 1.93969 A3 1.94053 -0.00002 0.00000 0.00019 0.00019 1.94072 A4 1.91173 -0.00000 0.00000 -0.00013 -0.00013 1.91159 A5 1.90971 0.00004 0.00000 0.00013 0.00013 1.90984 A6 1.91314 0.00004 0.00000 -0.00016 -0.00016 1.91298 A7 2.06563 0.00005 0.00000 -0.00094 -0.00094 2.06469 A8 2.17125 0.00035 0.00000 0.00246 0.00248 2.17373 A9 2.02957 -0.00021 0.00000 -0.00222 -0.00220 2.02737 A10 2.08232 -0.00014 0.00000 -0.00024 -0.00028 2.08205 A11 2.08830 0.00002 0.00000 0.00160 0.00160 2.08990 A12 2.11052 0.00010 0.00000 0.00085 0.00085 2.11137 A13 2.08435 -0.00011 0.00000 -0.00244 -0.00244 2.08191 A14 2.12989 0.00019 0.00000 -0.00291 -0.00285 2.12704 A15 2.09421 -0.00072 0.00000 0.00139 0.00135 2.09556 A16 2.05845 0.00053 0.00000 0.00167 0.00164 2.06009 A17 2.09769 -0.00008 0.00000 0.02163 0.02137 2.11906 A18 2.04402 0.00011 0.00000 0.00428 0.00410 2.04812 A19 2.12939 0.00008 0.00000 -0.01954 -0.01994 2.10945 A20 2.21722 0.00253 0.00000 -0.01231 -0.01231 2.20491 A21 1.97704 -0.00118 0.00000 0.00776 0.00772 1.98476 A22 1.72094 -0.00209 0.00000 0.00434 0.00437 1.72531 A23 2.00394 -0.00127 0.00000 0.00505 0.00510 2.00904 A24 1.89746 0.00081 0.00000 0.00726 0.00728 1.90474 A25 2.25793 0.00428 0.00000 0.00065 0.00059 2.25852 A26 2.02067 -0.00251 0.00000 0.00028 0.00023 2.02090 A27 1.99705 -0.00172 0.00000 0.00128 0.00122 1.99828 A28 2.07813 -0.00120 0.00000 -0.00311 -0.00311 2.07502 A29 2.16951 0.00230 0.00000 0.00448 0.00447 2.17399 A30 2.03388 -0.00109 0.00000 -0.00100 -0.00101 2.03287 A31 2.13210 0.00051 0.00000 0.00150 0.00149 2.13359 A32 2.07069 -0.00027 0.00000 -0.00052 -0.00052 2.07016 A33 2.08025 -0.00024 0.00000 -0.00088 -0.00088 2.07937 A34 2.08674 0.00030 0.00000 -0.00049 -0.00050 2.08625 A35 2.10981 -0.00007 0.00000 0.00024 0.00024 2.11004 A36 2.08663 -0.00023 0.00000 0.00026 0.00026 2.08689 A37 2.09305 -0.00010 0.00000 0.00073 0.00072 2.09377 A38 2.09423 0.00015 0.00000 0.00023 0.00023 2.09446 A39 2.09586 -0.00005 0.00000 -0.00097 -0.00097 2.09490 A40 2.09420 0.00036 0.00000 0.00117 0.00116 2.09536 A41 2.08328 -0.00022 0.00000 -0.00048 -0.00048 2.08280 A42 2.10565 -0.00014 0.00000 -0.00069 -0.00069 2.10496 A43 2.12555 0.00003 0.00000 -0.00164 -0.00164 2.12391 A44 2.07642 0.00091 0.00000 0.00762 0.00762 2.08404 A45 2.08104 -0.00094 0.00000 -0.00600 -0.00600 2.07504 A46 2.07903 0.00009 0.00000 -0.00066 -0.00066 2.07837 A47 2.08005 0.00009 0.00000 -0.00091 -0.00091 2.07913 A48 2.12410 -0.00017 0.00000 0.00157 0.00157 2.12568 A49 2.12232 -0.00006 0.00000 -0.00170 -0.00163 2.12069 A50 2.08533 0.00051 0.00000 0.00120 0.00117 2.08650 A51 2.07526 -0.00045 0.00000 0.00057 0.00053 2.07579 A52 2.09918 -0.00011 0.00000 -0.00069 -0.00070 2.09848 A53 2.07698 0.00011 0.00000 0.00031 0.00030 2.07729 A54 2.10690 0.00001 0.00000 0.00047 0.00046 2.10736 A55 1.63778 -0.00038 0.00000 -0.03443 -0.03446 1.60332 A56 1.61441 -0.00032 0.00000 -0.03543 -0.03545 1.57896 D1 -2.99755 -0.00051 0.00000 -0.01209 -0.01209 -3.00964 D2 -0.92310 -0.00055 0.00000 -0.01228 -0.01228 -0.93538 D3 1.21311 -0.00051 0.00000 -0.01228 -0.01228 1.20083 D4 -0.15364 0.00058 0.00000 0.01251 0.01251 -0.14113 D5 2.99712 0.00046 0.00000 0.01239 0.01238 3.00950 D6 -3.12929 -0.00013 0.00000 -0.00497 -0.00493 -3.13422 D7 0.00510 -0.00003 0.00000 -0.00383 -0.00388 0.00122 D8 0.00288 -0.00000 0.00000 -0.00485 -0.00481 -0.00193 D9 3.13727 0.00010 0.00000 -0.00372 -0.00376 3.13351 D10 3.12672 0.00012 0.00000 0.00255 0.00259 3.12931 D11 -0.03174 0.00017 0.00000 0.00797 0.00791 -0.02383 D12 -0.00620 -0.00000 0.00000 0.00242 0.00246 -0.00374 D13 3.11853 0.00005 0.00000 0.00784 0.00778 3.12630 D14 0.01528 -0.00000 0.00000 -0.00292 -0.00301 0.01228 D15 3.11774 0.00007 0.00000 0.00179 0.00161 3.11935 D16 -3.11922 -0.00011 0.00000 -0.00405 -0.00405 -3.12327 D17 -0.01676 -0.00003 0.00000 0.00065 0.00056 -0.01620 D18 -3.00746 -0.00070 0.00000 -0.02807 -0.02860 -3.03606 D19 -0.02893 0.00003 0.00000 0.01263 0.01271 -0.01623 D20 0.17250 -0.00074 0.00000 -0.03268 -0.03312 0.13938 D21 -3.13216 -0.00002 0.00000 0.00803 0.00819 -3.12397 D22 -2.88178 0.00069 0.00000 0.20064 0.20062 -2.68116 D23 0.71769 0.00096 0.00000 0.19730 0.19728 0.91497 D24 -0.76329 0.00140 0.00000 0.20723 0.20719 -0.55609 D25 0.43106 -0.00008 0.00000 0.15536 0.15539 0.58645 D26 -2.25266 0.00020 0.00000 0.15202 0.15205 -2.10061 D27 2.54955 0.00063 0.00000 0.16195 0.16196 2.71151 D28 0.02543 -0.00004 0.00000 -0.01507 -0.01507 0.01036 D29 -3.09055 -0.00009 0.00000 -0.01847 -0.01838 -3.10893 D30 3.00077 0.00068 0.00000 0.03061 0.03013 3.03090 D31 -0.11521 0.00063 0.00000 0.02720 0.02682 -0.08839 D32 0.59795 -0.00024 0.00000 -0.04306 -0.04306 0.55489 D33 -2.68402 0.00004 0.00000 -0.02246 -0.02247 -2.70649 D34 -3.00748 -0.00048 0.00000 -0.03917 -0.03918 -3.04666 D35 -0.00627 -0.00020 0.00000 -0.01858 -0.01859 -0.02486 D36 -1.44354 0.00007 0.00000 -0.04741 -0.04739 -1.49093 D37 1.55767 0.00034 0.00000 -0.02682 -0.02680 1.53087 D38 -2.78337 -0.00091 0.00000 -0.00494 -0.00491 -2.78828 D39 -0.44490 0.00124 0.00000 -0.01295 -0.01288 -0.45778 D40 -3.00746 -0.00007 0.00000 0.00784 0.00785 -2.99961 D41 0.19831 -0.00006 0.00000 0.00070 0.00070 0.19901 D42 0.27296 -0.00028 0.00000 -0.01246 -0.01246 0.26050 D43 -2.80446 -0.00027 0.00000 -0.01961 -0.01961 -2.82407 D44 -3.12440 0.00002 0.00000 -0.00069 -0.00068 -3.12507 D45 0.03557 -0.00014 0.00000 -0.00708 -0.00707 0.02850 D46 -0.04205 0.00014 0.00000 0.00611 0.00611 -0.03594 D47 3.11791 -0.00002 0.00000 -0.00027 -0.00028 3.11763 D48 3.11117 -0.00008 0.00000 0.00465 0.00466 3.11583 D49 -0.01057 0.00003 0.00000 0.00640 0.00642 -0.00415 D50 0.03227 -0.00007 0.00000 -0.00226 -0.00226 0.03002 D51 -3.08947 0.00005 0.00000 -0.00050 -0.00050 -3.08997 D52 0.01891 -0.00006 0.00000 -0.00384 -0.00384 0.01507 D53 -3.11971 -0.00013 0.00000 -0.00626 -0.00626 -3.12597 D54 -3.14115 0.00011 0.00000 0.00258 0.00259 -3.13856 D55 0.00341 0.00004 0.00000 0.00017 0.00017 0.00358 D56 0.01554 -0.00006 0.00000 -0.00238 -0.00238 0.01316 D57 -3.13623 -0.00011 0.00000 -0.00376 -0.00376 -3.13999 D58 -3.12898 0.00001 0.00000 0.00000 0.00000 -3.12898 D59 0.00243 -0.00004 0.00000 -0.00137 -0.00137 0.00106 D60 -0.02499 0.00014 0.00000 0.00618 0.00618 -0.01881 D61 3.10529 0.00001 0.00000 0.00563 0.00564 3.11093 D62 3.12679 0.00019 0.00000 0.00755 0.00755 3.13434 D63 -0.02611 0.00006 0.00000 0.00700 0.00701 -0.01911 D64 -0.00227 0.00002 0.00000 -0.00536 -0.00536 -0.00763 D65 3.13864 0.00001 0.00000 -0.00539 -0.00539 3.13325 D66 3.12912 -0.00003 0.00000 -0.00673 -0.00673 3.12239 D67 -0.01315 -0.00004 0.00000 -0.00676 -0.00676 -0.01991 D68 0.00012 -0.00008 0.00000 -0.00377 -0.00377 -0.00365 D69 3.12181 -0.00018 0.00000 -0.00538 -0.00537 3.11644 D70 -3.13001 0.00005 0.00000 -0.00322 -0.00322 -3.13323 D71 -0.00832 -0.00004 0.00000 -0.00483 -0.00482 -0.01314 D72 1.63193 -0.00021 0.00000 -0.00625 -0.00616 1.62577 D73 -0.00848 0.00004 0.00000 0.00796 0.00785 -0.00063 D74 -3.13291 -0.00002 0.00000 0.00245 0.00244 -3.13047 D75 3.10764 0.00010 0.00000 0.01135 0.01116 3.11880 D76 -0.01679 0.00005 0.00000 0.00584 0.00574 -0.01105 Item Value Threshold Converged? Maximum Force 0.004282 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.654269 0.001800 NO RMS Displacement 0.143126 0.001200 NO Predicted change in Energy=-5.472285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.209982 0.279892 1.083352 2 8 0 -0.215864 -0.709845 1.350833 3 6 0 0.973983 -0.304574 1.883186 4 6 0 1.358102 1.028467 2.039842 5 6 0 2.601762 1.328876 2.588048 6 6 0 3.496716 0.329296 2.979021 7 6 0 4.760655 0.655536 3.681839 8 6 0 5.919280 -0.096014 3.673035 9 6 0 6.451420 -0.930515 2.642216 10 6 0 7.581024 -1.746816 2.932690 11 6 0 8.159491 -2.559797 1.989271 12 6 0 7.641038 -2.583906 0.685021 13 6 0 6.548509 -1.768264 0.349457 14 6 0 5.972627 -0.963243 1.302150 15 1 0 5.148166 -0.325892 1.017792 16 1 0 6.175641 -1.773571 -0.664850 17 7 0 8.230818 -3.423153 -0.298870 18 8 0 9.212670 -4.124329 0.012794 19 8 0 7.751830 -3.438458 -1.449074 20 1 0 9.007784 -3.181359 2.237452 21 1 0 7.988287 -1.731072 3.937045 22 1 0 6.575908 0.037758 4.528079 23 1 0 4.624470 1.278436 4.554969 24 6 0 3.086250 -1.003467 2.816620 25 6 0 1.849521 -1.319571 2.279069 26 1 0 1.541158 -2.352332 2.168782 27 1 0 3.739087 -1.805817 3.135945 28 1 0 2.913027 2.358905 2.692740 29 1 0 0.705297 1.835012 1.736001 30 1 0 -2.105797 -0.267444 0.799676 31 1 0 -1.415714 0.881720 1.971625 32 1 0 -0.906746 0.932266 0.260521 33 8 0 5.168863 2.637212 2.750891 34 1 0 6.103045 2.591555 2.988255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428075 0.000000 3 C 2.398132 1.365057 0.000000 4 C 2.840826 2.444142 1.396097 0.000000 5 C 4.230115 3.691355 2.411359 1.391928 0.000000 6 C 5.074348 4.184980 2.822557 2.438148 1.397485 7 C 6.522403 5.662472 4.300679 3.796392 2.512087 8 C 7.594349 6.588581 5.263365 4.973542 3.770070 9 C 7.911524 6.794780 5.565091 5.490205 4.464039 10 C 9.209201 8.023031 6.843574 6.871981 5.862739 11 C 9.832169 8.600958 7.531852 7.690064 6.809453 12 C 9.311314 8.104709 7.147067 7.372928 6.657753 13 C 8.057775 6.919519 5.964064 6.133468 5.493668 14 C 7.292676 6.193868 5.075223 5.079856 4.274351 15 H 6.387277 5.388056 4.262999 4.152524 3.418791 16 H 7.862591 6.785707 5.975590 6.194793 5.742746 17 N 10.234832 9.023857 8.194422 8.515910 7.912165 18 O 11.365515 10.116635 9.271723 9.610123 8.948379 19 O 10.027631 8.875187 8.177065 8.544338 8.096235 20 H 10.849651 9.590106 8.540687 8.733803 7.842337 21 H 9.838480 8.662533 7.446723 7.427905 6.340167 22 H 8.517326 7.535380 6.204370 5.865008 4.607009 23 H 6.862219 6.135844 4.792745 4.130073 2.821820 24 C 4.807166 3.624735 2.412763 2.778243 2.393073 25 C 3.653571 2.345037 1.397680 2.410810 2.770489 26 H 3.959234 2.540458 2.143960 3.388205 3.853824 27 H 5.749487 4.475423 3.386582 3.860530 3.379349 28 H 4.889951 4.583437 3.392549 2.148053 1.081113 29 H 2.551988 2.733714 2.161408 1.081198 2.139799 30 H 1.087444 2.017756 3.265030 3.900769 5.282767 31 H 1.092497 2.087607 2.669413 2.778533 4.089015 32 H 1.092974 2.088690 2.774879 2.881801 4.228985 33 O 7.001950 6.492937 5.196541 4.197088 2.885874 34 H 7.902708 7.314984 5.992997 5.084998 3.743461 6 7 8 9 10 6 C 0.000000 7 C 1.482540 0.000000 8 C 2.555652 1.381056 0.000000 9 C 3.229680 2.540681 1.429039 0.000000 10 C 4.581916 3.779815 2.456553 1.423632 0.000000 11 C 5.573861 4.975463 3.731465 2.449164 1.373171 12 C 5.560988 5.269868 4.252328 2.824802 2.399237 13 C 4.541784 4.491770 3.773397 2.442948 2.782021 14 C 3.257712 3.122858 2.525080 1.423409 2.420659 15 H 2.646313 2.865398 2.774487 2.168593 3.406561 16 H 4.987633 5.176529 4.658022 3.423958 3.862397 17 N 6.872930 6.672614 5.673544 4.246115 3.698016 18 O 7.829777 7.491958 6.361691 4.973813 4.103734 19 O 7.204858 7.213472 6.384839 4.971871 4.700073 20 H 6.576206 5.903060 4.595553 3.430033 2.139372 21 H 5.033600 4.022267 2.650265 2.163199 1.083900 22 H 3.459190 2.095928 1.086349 2.123565 2.596195 23 H 2.157848 1.081160 2.084095 3.446133 4.530469 24 C 1.403963 2.510881 3.095638 3.370475 4.557305 25 C 2.433505 3.787283 4.472491 4.632571 5.784452 26 H 3.416405 4.658516 5.149922 5.133846 6.118021 27 H 2.154548 2.720268 2.822257 2.892520 3.847762 28 H 2.131189 2.700650 4.003144 4.831466 6.221312 29 H 3.406509 4.650094 5.887833 6.441063 7.844563 30 H 6.041010 7.503793 8.525693 8.778415 10.028598 31 H 5.044997 6.412762 7.592950 8.100968 9.422003 32 H 5.210019 6.625815 7.700470 7.955189 9.293019 33 O 2.859125 2.227182 2.980604 3.792814 5.007122 34 H 3.451210 2.455858 2.779518 3.556133 4.583554 11 12 13 14 15 11 C 0.000000 12 C 1.403725 0.000000 13 C 2.431209 1.404099 0.000000 14 C 2.793474 2.406448 1.373799 0.000000 15 H 3.873265 3.379908 2.118507 1.080191 0.000000 16 H 3.405609 2.150856 1.080684 2.137039 2.445970 17 N 2.446644 1.421344 2.447274 3.703222 4.563921 18 O 2.731925 2.301047 3.572413 4.706674 5.653171 19 O 3.572178 2.301498 2.733540 4.106274 4.748954 20 H 1.080525 2.152902 3.407256 3.873888 4.953576 21 H 2.123656 3.379877 3.865893 3.405160 4.308463 22 H 3.962394 4.772496 4.552291 3.431118 3.806941 23 H 5.814740 6.244507 5.538108 4.174145 3.919151 24 C 5.370702 5.271394 4.319612 3.259817 2.818933 25 C 6.437225 6.138501 5.099531 4.252216 3.668688 26 H 6.624016 6.282015 5.359538 4.724249 4.294385 27 H 4.628533 4.673080 3.957118 3.010222 2.943171 28 H 7.225917 7.128563 5.978397 4.725628 3.874200 29 H 8.656991 8.290712 7.003516 5.980236 4.992435 30 H 10.585185 10.018979 8.795008 8.123887 7.257476 31 H 10.174915 9.782161 8.548842 7.644584 6.741857 32 H 9.868117 9.252474 7.929792 7.211360 6.230439 33 O 6.044238 6.135108 5.203704 3.963353 3.432790 34 H 5.635899 5.869898 5.115635 3.936565 3.647741 16 17 18 19 20 16 H 0.000000 17 N 2.660604 0.000000 18 O 3.899848 1.246120 0.000000 19 O 2.423061 1.246047 2.177506 0.000000 20 H 4.292582 2.663657 2.424927 3.903075 0.000000 21 H 4.946203 4.567815 4.756736 5.655206 2.455875 22 H 5.514312 6.165717 6.683059 7.013788 4.639365 23 H 6.242387 7.659663 8.418599 8.250939 6.668890 24 C 4.717842 6.482880 7.425243 6.774434 6.335866 25 C 5.252436 7.196650 8.198697 7.295614 7.396534 26 H 5.462862 7.210237 8.163354 7.269181 7.512822 27 H 4.514851 5.881274 6.714885 6.307934 5.518928 28 H 6.244631 8.406000 9.428676 8.612668 8.249113 29 H 6.979299 9.403322 10.528940 9.359904 9.713224 30 H 8.543738 10.863283 11.983423 10.596462 11.578850 31 H 8.463465 10.804752 11.910503 10.696213 11.190557 32 H 7.637936 10.137932 11.315171 9.848699 10.914580 33 O 5.668853 7.443429 8.340743 7.824653 6.989757 34 H 5.692519 7.177000 7.976605 7.666122 6.505978 21 22 23 24 25 21 H 0.000000 22 H 2.339422 0.000000 23 H 4.555681 2.312599 0.000000 24 C 5.080819 4.023798 3.255005 0.000000 25 C 6.372022 5.407321 4.430543 1.385057 0.000000 26 H 6.714029 6.052067 5.327587 2.150916 1.083441 27 H 4.324702 3.658464 3.508582 1.082557 2.130993 28 H 6.635847 4.708810 2.750337 3.369110 3.851410 29 H 8.402588 6.744619 4.859658 3.859228 3.399348 30 H 10.671261 9.453366 7.860564 5.618465 4.352024 31 H 9.956143 8.432897 6.581404 4.953346 3.949932 32 H 9.986581 8.660387 7.011168 5.121008 4.091737 33 O 5.332730 3.448960 2.323216 4.194775 5.186211 34 H 4.810347 3.019359 2.522906 4.696242 5.821711 26 27 28 29 30 26 H 0.000000 27 H 2.462717 0.000000 28 H 4.934806 4.268924 0.000000 29 H 4.291831 4.941595 2.462495 0.000000 30 H 4.418313 6.479770 5.972436 3.633081 0.000000 31 H 4.386463 5.928783 4.630343 2.337300 1.780521 32 H 4.519101 6.111377 4.747805 2.364461 1.779807 33 O 6.196341 4.683272 2.273683 4.647252 8.072481 34 H 6.776751 4.994696 3.212113 5.592511 8.963751 31 32 33 34 31 H 0.000000 32 H 1.785911 0.000000 33 O 6.858984 6.783938 0.000000 34 H 7.777455 7.702658 0.964946 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.674702 -2.148804 0.308405 2 8 0 4.430053 -2.171307 -0.391410 3 6 0 3.621743 -1.074346 -0.309607 4 6 0 3.844760 0.011896 0.538583 5 6 0 2.948559 1.076893 0.546924 6 6 0 1.810855 1.090250 -0.264503 7 6 0 0.934453 2.283172 -0.346861 8 6 0 -0.410515 2.290298 -0.660429 9 6 0 -1.409162 1.303256 -0.394711 10 6 0 -2.701023 1.459039 -0.972253 11 6 0 -3.716945 0.562939 -0.747513 12 6 0 -3.493953 -0.539579 0.092233 13 6 0 -2.243640 -0.710723 0.707800 14 6 0 -1.231607 0.187742 0.471427 15 1 0 -0.284779 0.051211 0.973112 16 1 0 -2.091980 -1.547355 1.374826 17 7 0 -4.537861 -1.474364 0.330242 18 8 0 -5.646827 -1.294134 -0.208765 19 8 0 -4.319269 -2.451948 1.071309 20 1 0 -4.685198 0.694784 -1.208639 21 1 0 -2.881078 2.309607 -1.619518 22 1 0 -0.793032 3.216346 -1.080275 23 1 0 1.464232 3.196910 -0.577787 24 6 0 1.610557 -0.010520 -1.112619 25 6 0 2.496086 -1.075213 -1.138103 26 1 0 2.334939 -1.913776 -1.804952 27 1 0 0.757090 -0.023097 -1.778477 28 1 0 3.105002 1.911215 1.216430 29 1 0 4.702654 0.037455 1.196119 30 1 0 6.206068 -3.045741 -0.000929 31 1 0 6.261023 -1.266566 0.041134 32 1 0 5.520303 -2.172630 1.390156 33 8 0 1.204777 3.050881 1.726273 34 1 0 0.390700 3.566433 1.675219 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5568414 0.1544067 0.1315327 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1419.6718370622 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.01D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.22D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999969 -0.007708 -0.000513 0.001292 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= 20972208. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2332 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 523. Iteration 1 A^-1*A deviation from orthogonality is 9.86D-14 for 1855 1812. Error on total polarization charges = 0.02539 SCF Done: E(RB3LYP) = -935.941466989 A.U. after 16 cycles NFock= 16 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 0.000274765 0.000058965 -0.000658412 2 8 -0.000653286 -0.000173196 0.001502819 3 6 0.000486004 0.000029262 -0.000990768 4 6 -0.000036153 -0.000004307 0.000199009 5 6 -0.000247781 -0.000046926 -0.000191259 6 6 -0.000406496 0.001540310 0.000123711 7 6 -0.000141933 -0.001613440 -0.000221155 8 6 0.000318580 0.000800298 -0.000665196 9 6 0.000421325 -0.000295530 0.000321854 10 6 -0.000058078 0.000050795 -0.000011428 11 6 0.000100553 0.000027778 -0.000103285 12 6 -0.000092453 0.000008333 0.000136661 13 6 -0.000045220 -0.000099032 -0.000023771 14 6 0.000013432 -0.000369618 0.000224550 15 1 -0.000043330 -0.000181468 -0.000027727 16 1 0.000061805 0.000073884 -0.000023453 17 7 0.000060595 -0.000038303 -0.000075621 18 8 -0.000052121 0.000020725 0.000020943 19 8 0.000034570 0.000040056 0.000016562 20 1 -0.000012195 -0.000016252 0.000002659 21 1 0.000016846 0.000019005 -0.000010452 22 1 0.000047058 0.000076800 -0.000059363 23 1 0.000014653 -0.000372486 0.000311989 24 6 -0.000020436 0.000163458 0.000269014 25 6 -0.000034691 0.000001760 -0.000225562 26 1 0.000030712 -0.000005283 -0.000100245 27 1 0.000075772 0.000007153 0.000094889 28 1 -0.000094589 -0.000077307 0.000063773 29 1 -0.000012438 0.000013493 0.000017202 30 1 0.000062333 0.000008901 -0.000233807 31 1 -0.000177866 -0.000154519 0.000057881 32 1 0.000114698 0.000144300 0.000165279 33 8 -0.000021899 0.000423252 0.000112551 34 1 0.000017264 -0.000060862 -0.000019841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613440 RMS 0.000350138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001970697 RMS 0.000302626 Search for a saddle point. Step number 56 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 35 44 45 46 47 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 --- -0.01246 0.00121 0.00205 0.00622 0.00797 Eigenvalues --- 0.01210 0.01280 0.01324 0.01504 0.01635 Eigenvalues --- 0.01742 0.01758 0.01790 0.01824 0.01993 Eigenvalues --- 0.02088 0.02200 0.02303 0.02333 0.02470 Eigenvalues --- 0.02543 0.02610 0.02721 0.02822 0.02944 Eigenvalues --- 0.03081 0.03314 0.03834 0.06225 0.06689 Eigenvalues --- 0.08520 0.08557 0.09692 0.10864 0.10910 Eigenvalues --- 0.11057 0.11251 0.11379 0.11564 0.11782 Eigenvalues --- 0.12199 0.12432 0.12576 0.12758 0.14669 Eigenvalues --- 0.17323 0.17585 0.17703 0.18272 0.18582 Eigenvalues --- 0.19005 0.19185 0.19726 0.19986 0.21880 Eigenvalues --- 0.21981 0.23247 0.24849 0.25705 0.27239 Eigenvalues --- 0.28070 0.31627 0.32102 0.32385 0.32882 Eigenvalues --- 0.33068 0.33834 0.34171 0.34765 0.35199 Eigenvalues --- 0.35333 0.35473 0.35527 0.35592 0.35867 Eigenvalues --- 0.36174 0.36520 0.36655 0.37173 0.38634 Eigenvalues --- 0.39360 0.40326 0.40760 0.42803 0.43695 Eigenvalues --- 0.44127 0.44713 0.46087 0.46347 0.48496 Eigenvalues --- 0.48581 0.51852 0.51882 0.52131 0.64432 Eigenvalues --- 2.06878 Eigenvectors required to have negative eigenvalues: R16 R32 D41 D36 D23 1 -0.78710 -0.22909 -0.17102 0.16509 0.15888 D27 D32 D40 D43 D37 1 -0.15277 0.15184 -0.13924 -0.13413 0.12815 RFO step: Lambda0=1.065264706D-06 Lambda=-1.27425670D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06873901 RMS(Int)= 0.00119605 Iteration 2 RMS(Cart)= 0.00183233 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000403 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69867 -0.00003 0.00000 -0.00047 -0.00047 2.69820 R2 2.05497 0.00001 0.00000 0.00003 0.00003 2.05500 R3 2.06452 -0.00000 0.00000 0.00014 0.00014 2.06466 R4 2.06542 -0.00001 0.00000 -0.00004 -0.00004 2.06538 R5 2.57958 0.00004 0.00000 0.00079 0.00079 2.58037 R6 2.63824 0.00002 0.00000 -0.00009 -0.00009 2.63815 R7 2.64123 -0.00011 0.00000 -0.00057 -0.00057 2.64066 R8 2.63036 0.00000 0.00000 0.00065 0.00065 2.63101 R9 2.04317 0.00001 0.00000 0.00006 0.00006 2.04323 R10 2.64086 0.00017 0.00000 0.00011 0.00011 2.64097 R11 2.04301 -0.00009 0.00000 -0.00056 -0.00056 2.04245 R12 2.80160 0.00016 0.00000 0.00241 0.00241 2.80400 R13 2.65311 -0.00013 0.00000 -0.00061 -0.00061 2.65250 R14 2.60982 0.00059 0.00000 -0.00059 -0.00059 2.60923 R15 2.04310 -0.00002 0.00000 0.00018 0.00018 2.04328 R16 4.20876 0.00013 0.00000 -0.01773 -0.01772 4.19104 R17 2.70049 0.00028 0.00000 -0.00080 -0.00080 2.69970 R18 2.05290 -0.00001 0.00000 -0.00010 -0.00010 2.05280 R19 2.69027 0.00001 0.00000 0.00011 0.00011 2.69039 R20 2.68985 -0.00007 0.00000 -0.00068 -0.00068 2.68918 R21 2.59492 0.00002 0.00000 -0.00004 -0.00004 2.59488 R22 2.04827 -0.00000 0.00000 0.00001 0.00001 2.04828 R23 2.65266 -0.00012 0.00000 0.00009 0.00009 2.65274 R24 2.04190 0.00000 0.00000 -0.00001 -0.00001 2.04189 R25 2.65336 -0.00008 0.00000 -0.00009 -0.00009 2.65327 R26 2.68595 0.00003 0.00000 -0.00027 -0.00027 2.68568 R27 2.59610 0.00003 0.00000 0.00014 0.00014 2.59625 R28 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04218 R29 2.04126 -0.00007 0.00000 0.00029 0.00029 2.04156 R30 2.35483 -0.00005 0.00000 0.00003 0.00003 2.35486 R31 2.35469 -0.00003 0.00000 0.00002 0.00002 2.35470 R32 4.39024 0.00018 0.00000 -0.01457 -0.01458 4.37566 R33 2.61738 0.00007 0.00000 0.00054 0.00054 2.61792 R34 2.04574 0.00007 0.00000 0.00076 0.00076 2.04650 R35 2.04741 0.00001 0.00000 0.00003 0.00003 2.04743 R36 1.82348 0.00001 0.00000 0.00002 0.00002 1.82350 A1 1.84781 0.00001 0.00000 0.00002 0.00002 1.84783 A2 1.93969 0.00001 0.00000 0.00025 0.00025 1.93994 A3 1.94072 -0.00002 0.00000 0.00003 0.00003 1.94075 A4 1.91159 -0.00000 0.00000 -0.00008 -0.00008 1.91152 A5 1.90984 0.00000 0.00000 -0.00002 -0.00002 1.90982 A6 1.91298 -0.00000 0.00000 -0.00020 -0.00020 1.91278 A7 2.06469 0.00004 0.00000 0.00002 0.00002 2.06471 A8 2.17373 0.00004 0.00000 0.00015 0.00015 2.17388 A9 2.02737 -0.00001 0.00000 -0.00031 -0.00031 2.02706 A10 2.08205 -0.00003 0.00000 0.00016 0.00016 2.08220 A11 2.08990 0.00004 0.00000 0.00106 0.00106 2.09095 A12 2.11137 -0.00001 0.00000 -0.00035 -0.00035 2.11102 A13 2.08191 -0.00002 0.00000 -0.00072 -0.00072 2.08119 A14 2.12704 0.00001 0.00000 -0.00181 -0.00181 2.12523 A15 2.09556 -0.00004 0.00000 0.00309 0.00308 2.09864 A16 2.06009 0.00003 0.00000 -0.00143 -0.00143 2.05866 A17 2.11906 0.00085 0.00000 0.01042 0.01042 2.12948 A18 2.04812 -0.00014 0.00000 0.00104 0.00104 2.04917 A19 2.10945 -0.00070 0.00000 -0.01155 -0.01155 2.09791 A20 2.20491 0.00139 0.00000 -0.00605 -0.00605 2.19886 A21 1.98476 -0.00045 0.00000 0.00337 0.00336 1.98812 A22 1.72531 -0.00058 0.00000 0.00899 0.00899 1.73430 A23 2.00904 -0.00080 0.00000 0.00075 0.00074 2.00978 A24 1.90474 -0.00014 0.00000 -0.00374 -0.00373 1.90101 A25 2.25852 0.00197 0.00000 -0.00212 -0.00213 2.25639 A26 2.02090 -0.00101 0.00000 0.00192 0.00191 2.02281 A27 1.99828 -0.00093 0.00000 0.00101 0.00100 1.99928 A28 2.07502 -0.00042 0.00000 0.00023 0.00023 2.07525 A29 2.17399 0.00058 0.00000 -0.00015 -0.00015 2.17384 A30 2.03287 -0.00016 0.00000 0.00002 0.00002 2.03289 A31 2.13359 0.00011 0.00000 0.00012 0.00011 2.13370 A32 2.07016 -0.00005 0.00000 -0.00005 -0.00005 2.07012 A33 2.07937 -0.00006 0.00000 -0.00005 -0.00005 2.07932 A34 2.08625 -0.00003 0.00000 -0.00009 -0.00009 2.08616 A35 2.11004 0.00002 0.00000 -0.00008 -0.00008 2.10996 A36 2.08689 0.00001 0.00000 0.00017 0.00017 2.08707 A37 2.09377 -0.00001 0.00000 -0.00001 -0.00001 2.09376 A38 2.09446 -0.00002 0.00000 -0.00001 -0.00001 2.09445 A39 2.09490 0.00002 0.00000 0.00002 0.00002 2.09492 A40 2.09536 0.00000 0.00000 -0.00004 -0.00004 2.09532 A41 2.08280 0.00000 0.00000 0.00008 0.00008 2.08288 A42 2.10496 -0.00000 0.00000 -0.00004 -0.00003 2.10493 A43 2.12391 0.00009 0.00000 0.00020 0.00019 2.12410 A44 2.08404 0.00005 0.00000 0.00012 0.00012 2.08416 A45 2.07504 -0.00013 0.00000 -0.00032 -0.00031 2.07472 A46 2.07837 -0.00004 0.00000 0.00001 0.00001 2.07838 A47 2.07913 0.00001 0.00000 0.00005 0.00005 2.07919 A48 2.12568 0.00003 0.00000 -0.00006 -0.00006 2.12562 A49 2.12069 0.00014 0.00000 0.00027 0.00027 2.12096 A50 2.08650 -0.00016 0.00000 -0.00253 -0.00254 2.08396 A51 2.07579 0.00002 0.00000 0.00234 0.00233 2.07812 A52 2.09848 -0.00003 0.00000 -0.00069 -0.00069 2.09779 A53 2.07729 0.00000 0.00000 0.00031 0.00031 2.07760 A54 2.10736 0.00002 0.00000 0.00039 0.00039 2.10776 A55 1.60332 -0.00004 0.00000 0.00060 0.00062 1.60394 A56 1.57896 -0.00009 0.00000 -0.01279 -0.01281 1.56615 D1 -3.00964 -0.00048 0.00000 -0.01973 -0.01973 -3.02937 D2 -0.93538 -0.00047 0.00000 -0.01967 -0.01967 -0.95505 D3 1.20083 -0.00047 0.00000 -0.01974 -0.01974 1.18109 D4 -0.14113 0.00054 0.00000 0.01882 0.01882 -0.12232 D5 3.00950 0.00048 0.00000 0.01923 0.01923 3.02873 D6 -3.13422 -0.00000 0.00000 -0.00145 -0.00145 -3.13567 D7 0.00122 -0.00001 0.00000 -0.00323 -0.00323 -0.00201 D8 -0.00193 0.00006 0.00000 -0.00187 -0.00188 -0.00381 D9 3.13351 0.00005 0.00000 -0.00366 -0.00366 3.12985 D10 3.12931 0.00002 0.00000 0.00130 0.00129 3.13060 D11 -0.02383 0.00007 0.00000 0.00306 0.00306 -0.02077 D12 -0.00374 -0.00004 0.00000 0.00168 0.00168 -0.00206 D13 3.12630 0.00001 0.00000 0.00345 0.00345 3.12976 D14 0.01228 0.00001 0.00000 -0.00013 -0.00013 0.01214 D15 3.11935 -0.00001 0.00000 -0.00546 -0.00546 3.11389 D16 -3.12327 0.00001 0.00000 0.00162 0.00162 -3.12165 D17 -0.01620 -0.00000 0.00000 -0.00371 -0.00371 -0.01991 D18 -3.03606 -0.00011 0.00000 0.00390 0.00391 -3.03215 D19 -0.01623 -0.00009 0.00000 0.00225 0.00225 -0.01397 D20 0.13938 -0.00010 0.00000 0.00904 0.00903 0.14841 D21 -3.12397 -0.00008 0.00000 0.00738 0.00738 -3.11659 D22 -2.68116 0.00005 0.00000 0.08175 0.08176 -2.59940 D23 0.91497 -0.00007 0.00000 0.08615 0.08616 1.00113 D24 -0.55609 0.00019 0.00000 0.08131 0.08129 -0.47480 D25 0.58645 -0.00002 0.00000 0.08252 0.08253 0.66898 D26 -2.10061 -0.00014 0.00000 0.08692 0.08693 -2.01368 D27 2.71151 0.00012 0.00000 0.08208 0.08207 2.79358 D28 0.01036 0.00011 0.00000 -0.00243 -0.00243 0.00793 D29 -3.10893 0.00001 0.00000 -0.00627 -0.00627 -3.11520 D30 3.03090 0.00025 0.00000 -0.00245 -0.00245 3.02845 D31 -0.08839 0.00015 0.00000 -0.00630 -0.00629 -0.09468 D32 0.55489 -0.00056 0.00000 -0.02367 -0.02367 0.53122 D33 -2.70649 -0.00036 0.00000 -0.01474 -0.01473 -2.72123 D34 -3.04666 -0.00036 0.00000 -0.02757 -0.02756 -3.07422 D35 -0.02486 -0.00016 0.00000 -0.01864 -0.01863 -0.04349 D36 -1.49093 -0.00065 0.00000 -0.02838 -0.02839 -1.51932 D37 1.53087 -0.00045 0.00000 -0.01945 -0.01946 1.51142 D38 -2.78828 -0.00051 0.00000 -0.02622 -0.02621 -2.81449 D39 -0.45778 0.00071 0.00000 -0.02983 -0.02983 -0.48761 D40 -2.99961 -0.00019 0.00000 -0.01277 -0.01278 -3.01239 D41 0.19901 -0.00028 0.00000 -0.01485 -0.01485 0.18416 D42 0.26050 -0.00039 0.00000 -0.02166 -0.02166 0.23883 D43 -2.82407 -0.00047 0.00000 -0.02374 -0.02374 -2.84781 D44 -3.12507 -0.00001 0.00000 0.00354 0.00354 -3.12153 D45 0.02850 -0.00006 0.00000 0.00208 0.00208 0.03058 D46 -0.03594 0.00009 0.00000 0.00544 0.00544 -0.03050 D47 3.11763 0.00004 0.00000 0.00398 0.00398 3.12161 D48 3.11583 -0.00002 0.00000 -0.00421 -0.00422 3.11162 D49 -0.00415 -0.00003 0.00000 -0.00412 -0.00412 -0.00827 D50 0.03002 -0.00009 0.00000 -0.00625 -0.00625 0.02377 D51 -3.08997 -0.00011 0.00000 -0.00615 -0.00615 -3.09612 D52 0.01507 -0.00004 0.00000 -0.00120 -0.00120 0.01387 D53 -3.12597 -0.00004 0.00000 -0.00176 -0.00176 -3.12773 D54 -3.13856 0.00001 0.00000 0.00027 0.00027 -3.13829 D55 0.00358 0.00002 0.00000 -0.00029 -0.00029 0.00329 D56 0.01316 -0.00002 0.00000 -0.00251 -0.00251 0.01065 D57 -3.13999 -0.00004 0.00000 -0.00262 -0.00262 3.14057 D58 -3.12898 -0.00002 0.00000 -0.00196 -0.00196 -3.13094 D59 0.00106 -0.00004 0.00000 -0.00207 -0.00207 -0.00101 D60 -0.01881 0.00002 0.00000 0.00170 0.00170 -0.01711 D61 3.11093 -0.00001 0.00000 0.00261 0.00261 3.11353 D62 3.13434 0.00004 0.00000 0.00181 0.00181 3.13615 D63 -0.01911 0.00000 0.00000 0.00272 0.00272 -0.01639 D64 -0.00763 0.00003 0.00000 0.00388 0.00388 -0.00375 D65 3.13325 0.00005 0.00000 0.00417 0.00417 3.13742 D66 3.12239 0.00002 0.00000 0.00377 0.00377 3.12616 D67 -0.01991 0.00004 0.00000 0.00406 0.00406 -0.01585 D68 -0.00365 0.00004 0.00000 0.00284 0.00284 -0.00081 D69 3.11644 0.00005 0.00000 0.00275 0.00275 3.11919 D70 -3.13323 0.00007 0.00000 0.00192 0.00192 -3.13131 D71 -0.01314 0.00009 0.00000 0.00183 0.00183 -0.01132 D72 1.62577 0.00008 0.00000 0.02586 0.02585 1.65162 D73 -0.00063 -0.00005 0.00000 0.00051 0.00051 -0.00011 D74 -3.13047 -0.00010 0.00000 -0.00129 -0.00129 -3.13176 D75 3.11880 0.00005 0.00000 0.00427 0.00428 3.12307 D76 -0.01105 0.00000 0.00000 0.00247 0.00248 -0.00857 Item Value Threshold Converged? Maximum Force 0.001971 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.276479 0.001800 NO RMS Displacement 0.068722 0.001200 NO Predicted change in Energy=-6.650220D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165219 0.266175 1.020087 2 8 0 -0.206136 -0.728316 1.380402 3 6 0 0.985209 -0.318122 1.906671 4 6 0 1.396398 1.013225 1.992617 5 6 0 2.638016 1.319834 2.542888 6 6 0 3.503789 0.324971 3.005285 7 6 0 4.765881 0.648451 3.715348 8 6 0 5.926922 -0.098303 3.687229 9 6 0 6.443571 -0.928228 2.645477 10 6 0 7.590141 -1.729943 2.909163 11 6 0 8.157463 -2.534665 1.952028 12 6 0 7.608700 -2.565747 0.660336 13 6 0 6.495497 -1.767594 0.351967 14 6 0 5.930630 -0.971541 1.318794 15 1 0 5.087691 -0.349316 1.055282 16 1 0 6.097273 -1.779615 -0.652591 17 7 0 8.188559 -3.394044 -0.338413 18 8 0 9.186307 -4.082636 -0.049974 19 8 0 7.685527 -3.412491 -1.478269 20 1 0 9.020242 -3.143966 2.179814 21 1 0 8.020891 -1.708501 3.903569 22 1 0 6.593566 0.028953 4.535421 23 1 0 4.627424 1.249457 4.603456 24 6 0 3.067863 -1.005921 2.910928 25 6 0 1.832505 -1.326992 2.372429 26 1 0 1.504486 -2.357936 2.313835 27 1 0 3.702641 -1.800893 3.282252 28 1 0 2.974379 2.345916 2.589553 29 1 0 0.766771 1.814187 1.630560 30 1 0 -2.064842 -0.276245 0.738968 31 1 0 -1.384925 0.925680 1.862995 32 1 0 -0.818526 0.860131 0.170638 33 8 0 5.172882 2.643935 2.837259 34 1 0 6.100751 2.605590 3.099420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427824 0.000000 3 C 2.398286 1.365474 0.000000 4 C 2.840032 2.444562 1.396047 0.000000 5 C 4.230097 3.692627 2.412353 1.392273 0.000000 6 C 5.073865 4.184878 2.822015 2.437271 1.397543 7 C 6.525988 5.662898 4.301054 3.801878 2.520561 8 C 7.585840 6.582763 5.257304 4.963150 3.759991 9 C 7.871606 6.771926 5.541822 5.446964 4.421149 10 C 9.176570 8.007640 6.828130 6.835750 5.827421 11 C 9.778836 8.575514 7.507087 7.635520 6.758000 12 C 9.226639 8.060168 7.104633 7.292236 6.584029 13 C 7.954192 6.859276 5.906044 6.035354 5.404859 14 C 7.209178 6.141893 5.022922 4.995257 4.194056 15 H 6.283228 5.317325 4.190012 4.044843 3.316615 16 H 7.728318 6.706061 5.900762 6.074150 5.637741 17 N 10.135872 8.973925 8.148003 8.425626 7.831415 18 O 11.278798 10.075486 9.233528 9.530092 8.876357 19 O 9.905053 8.812215 8.119557 8.437247 8.002622 20 H 10.803595 9.570814 8.521841 8.685636 7.796803 21 H 9.828450 8.660895 7.444567 7.412384 6.324366 22 H 8.521303 7.534159 6.203585 5.869004 4.613344 23 H 6.882012 6.137016 4.795382 4.160747 2.865072 24 C 4.807545 3.624726 2.412270 2.777416 2.393608 25 C 3.654225 2.344906 1.397376 2.410614 2.771930 26 H 3.960691 2.540312 2.143893 3.388155 3.855302 27 H 5.752062 4.477275 3.387517 3.860204 3.379204 28 H 4.891301 4.585698 3.394146 2.149983 1.080816 29 H 2.549824 2.733761 2.161179 1.081229 2.139693 30 H 1.087459 2.017571 3.266204 3.900583 5.283793 31 H 1.092571 2.087616 2.677029 2.785718 4.098984 32 H 1.092952 2.088472 2.766866 2.872095 4.217414 33 O 7.009093 6.513704 5.213098 4.199342 2.874968 34 H 7.911436 7.338036 6.011615 5.088377 3.735429 6 7 8 9 10 6 C 0.000000 7 C 1.483814 0.000000 8 C 2.552603 1.380743 0.000000 9 C 3.215942 2.538737 1.428618 0.000000 10 C 4.574951 3.779304 2.456406 1.423692 0.000000 11 C 5.562692 4.974370 3.731232 2.449273 1.373149 12 C 5.541238 5.267427 4.251909 2.824850 2.399194 13 C 4.513229 4.487893 3.772768 2.442830 2.781890 14 C 3.227189 3.118411 2.524290 1.423050 2.420418 15 H 2.601138 2.859205 2.773889 2.168472 3.406650 16 H 4.953332 5.171751 4.657238 3.423746 3.862281 17 N 6.852624 6.670043 5.672980 4.246037 3.697848 18 O 7.813617 7.490060 6.361225 4.973766 4.103584 19 O 7.180376 7.210357 6.384269 4.971850 4.699960 20 H 6.568575 5.902532 4.595323 3.430098 2.139299 21 H 5.034494 4.023150 2.650329 2.163229 1.083905 22 H 3.460587 2.096838 1.086296 2.123813 2.594531 23 H 2.161338 1.081256 2.084377 3.445923 4.530469 24 C 1.403641 2.503459 3.098489 3.387021 4.579871 25 C 2.433656 3.782923 4.472430 4.636324 5.796622 26 H 3.416622 4.651807 5.152679 5.152535 6.146868 27 H 2.153032 2.705058 2.830238 2.946138 3.906007 28 H 2.130101 2.712615 3.987056 4.770581 6.166039 29 H 3.405716 4.658129 5.874919 6.385684 7.794489 30 H 6.042127 7.508174 8.520106 8.743738 10.002084 31 H 5.056205 6.429657 7.605227 8.082983 9.417994 32 H 5.196540 6.617808 7.667208 7.877887 9.214862 33 O 2.862115 2.217802 2.968315 3.796285 4.997911 34 H 3.457499 2.447782 2.772504 3.579310 4.588173 11 12 13 14 15 11 C 0.000000 12 C 1.403771 0.000000 13 C 2.431198 1.404052 0.000000 14 C 2.793408 2.406445 1.373874 0.000000 15 H 3.873423 3.379946 2.118510 1.080346 0.000000 16 H 3.405661 2.150859 1.080678 2.137081 2.445781 17 N 2.446552 1.421201 2.447126 3.703121 4.563786 18 O 2.731803 2.300942 3.572315 4.706578 5.653134 19 O 3.572148 2.301415 2.733426 4.106271 4.748755 20 H 1.080520 2.153044 3.407310 3.873822 4.953746 21 H 2.123609 3.379842 3.865773 3.404903 4.308571 22 H 3.961291 4.772760 4.553953 3.433244 3.810789 23 H 5.814708 6.244356 5.537820 4.173749 3.918860 24 C 5.400054 5.302587 4.344779 3.275898 2.820330 25 C 6.452930 6.150627 5.100970 4.246307 3.645129 26 H 6.665151 6.327612 5.395148 4.743728 4.296262 27 H 4.706735 4.766208 4.048175 3.083331 2.997471 28 H 7.147788 7.023051 5.858842 4.621663 3.752912 29 H 8.581269 8.181513 6.876210 5.875621 4.866420 30 H 10.538856 9.941098 8.697890 8.046565 7.159896 31 H 10.150817 9.722229 8.463922 7.577133 6.646260 32 H 9.760449 9.110136 7.773850 7.086917 6.093337 33 O 6.042289 6.149226 5.233314 3.993943 3.484573 34 H 5.654095 5.913186 5.179678 3.999429 3.733130 16 17 18 19 20 16 H 0.000000 17 N 2.660558 0.000000 18 O 3.899895 1.246136 0.000000 19 O 2.422927 1.246056 2.177490 0.000000 20 H 4.292752 2.663776 2.425001 3.903222 0.000000 21 H 4.946106 4.567667 4.756598 5.655107 2.455728 22 H 5.516584 6.165644 6.682313 7.014298 4.637354 23 H 6.241936 7.659364 8.418375 8.250644 6.668813 24 C 4.740738 6.517889 7.461131 6.810246 6.366835 25 C 5.248225 7.212544 8.218273 7.309928 7.416338 26 H 5.497984 7.265313 8.220253 7.327851 7.557936 27 H 4.606268 5.980870 6.810336 6.412736 5.594292 28 H 6.106061 8.289017 9.321021 8.479466 8.176745 29 H 6.822203 9.278225 10.415628 9.211523 9.643897 30 H 8.415265 10.770963 11.903755 10.479593 11.540319 31 H 8.344464 10.731161 11.853000 10.595134 11.177205 32 H 7.448103 9.974203 11.161375 9.658835 10.810686 33 O 5.709759 7.458981 8.348080 7.849679 6.980989 34 H 5.771276 7.223105 8.010725 7.725545 6.513563 21 22 23 24 25 21 H 0.000000 22 H 2.335645 0.000000 23 H 4.555762 2.315162 0.000000 24 C 5.100141 4.017528 3.222361 0.000000 25 C 6.386397 5.402299 4.407624 1.385344 0.000000 26 H 6.738884 6.044123 5.292296 2.151421 1.083456 27 H 4.363697 3.643655 3.450426 1.082961 2.133019 28 H 6.605468 4.717334 2.826762 3.368506 3.852438 29 H 8.378434 6.751061 4.905270 3.858416 3.398994 30 H 10.667149 9.459082 7.877084 5.620898 4.354489 31 H 9.978588 8.461815 6.615384 4.965538 3.960544 32 H 9.933173 8.641834 7.032768 5.108361 4.081587 33 O 5.309601 3.426402 2.315502 4.214022 5.209842 34 H 4.790091 2.990656 2.504380 4.719847 5.849072 26 27 28 29 30 26 H 0.000000 27 H 2.465768 0.000000 28 H 4.935873 4.266875 0.000000 29 H 4.291585 4.941277 2.464942 0.000000 30 H 4.421962 6.485114 5.974458 3.630822 0.000000 31 H 4.397055 5.944057 4.642036 2.339501 1.780546 32 H 4.510614 6.099519 4.737598 2.356854 1.779790 33 O 6.224936 4.702778 2.232395 4.643105 8.081765 34 H 6.810242 5.020105 3.178301 5.588848 8.975167 31 32 33 34 31 H 0.000000 32 H 1.785827 0.000000 33 O 6.848827 6.796307 0.000000 34 H 7.770856 7.713675 0.964956 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.603795 -2.199375 0.352651 2 8 0 4.409219 -2.164293 -0.428653 3 6 0 3.602512 -1.067111 -0.328977 4 6 0 3.785722 -0.030239 0.587690 5 6 0 2.896611 1.040979 0.607561 6 6 0 1.804272 1.106728 -0.261691 7 6 0 0.932881 2.305129 -0.340553 8 6 0 -0.414220 2.310199 -0.643445 9 6 0 -1.402716 1.311145 -0.387100 10 6 0 -2.705494 1.474984 -0.937396 11 6 0 -3.713775 0.569567 -0.715744 12 6 0 -3.470912 -0.552322 0.092312 13 6 0 -2.207680 -0.734928 0.677343 14 6 0 -1.203316 0.172811 0.443268 15 1 0 -0.245084 0.025012 0.919812 16 1 0 -2.039515 -1.588287 1.318719 17 7 0 -4.507557 -1.495163 0.329445 18 8 0 -5.626778 -1.307035 -0.185150 19 8 0 -4.272787 -2.487448 1.045621 20 1 0 -4.691142 0.709133 -1.154832 21 1 0 -2.900894 2.340569 -1.559836 22 1 0 -0.805343 3.237948 -1.051295 23 1 0 1.461869 3.216437 -0.583043 24 6 0 1.641887 0.054236 -1.176076 25 6 0 2.521717 -1.015202 -1.213198 26 1 0 2.389921 -1.816669 -1.930246 27 1 0 0.820512 0.084532 -1.881223 28 1 0 3.016779 1.834827 1.331113 29 1 0 4.606589 -0.048481 1.291182 30 1 0 6.140570 -3.090356 0.035486 31 1 0 6.220922 -1.316653 0.169160 32 1 0 5.376425 -2.272380 1.419196 33 8 0 1.210647 3.089376 1.715280 34 1 0 0.411164 3.626118 1.653046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5473110 0.1563302 0.1325781 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1420.8945307676 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.20D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.87D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999989 -0.004618 0.000287 -0.000228 Ang= -0.53 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20972208. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1613 1332. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 3.99D-15 for 2320 2034. Error on total polarization charges = 0.02536 SCF Done: E(RB3LYP) = -935.941486096 A.U. after 15 cycles NFock= 15 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 0.000264537 0.000031036 -0.000574879 2 8 -0.000536918 -0.000082230 0.001332587 3 6 0.000277363 0.000210561 -0.000908075 4 6 -0.000177947 -0.000071441 -0.000062478 5 6 0.000609276 -0.000566440 -0.000364486 6 6 -0.001226331 0.001902047 0.000456101 7 6 0.000655767 -0.000855819 -0.000355485 8 6 0.000215666 0.000175262 -0.000162103 9 6 0.000507394 0.000014088 0.000301058 10 6 -0.000026011 -0.000052917 0.000017274 11 6 0.000015486 0.000051554 0.000001233 12 6 -0.000016987 -0.000024591 0.000050000 13 6 -0.000110331 -0.000131879 0.000071037 14 6 -0.000104294 -0.000191212 -0.000332043 15 1 0.000291822 -0.000129867 -0.000016613 16 1 0.000056493 0.000057286 -0.000022082 17 7 0.000022339 0.000013349 -0.000002240 18 8 0.000043228 -0.000048944 -0.000011480 19 8 -0.000033067 0.000019228 -0.000026547 20 1 0.000001371 -0.000001333 -0.000013846 21 1 0.000042668 0.000055640 -0.000020778 22 1 -0.000008416 0.000072234 -0.000012219 23 1 -0.000075208 -0.000252971 0.000214519 24 6 -0.000136465 -0.000201489 0.000086140 25 6 0.000224253 -0.000064932 -0.000062277 26 1 0.000052742 -0.000012087 -0.000091410 27 1 -0.000174401 -0.000020564 0.000007275 28 1 -0.000416394 0.000031385 0.000557302 29 1 -0.000013060 -0.000002547 0.000050718 30 1 0.000073640 -0.000006869 -0.000184332 31 1 -0.000156928 -0.000121531 0.000063851 32 1 0.000080295 0.000148679 0.000113393 33 8 -0.000193228 0.000245336 -0.000075670 34 1 -0.000028354 -0.000188024 -0.000023443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001902047 RMS 0.000353120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002153888 RMS 0.000331453 Search for a saddle point. Step number 57 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 27 28 35 36 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 --- -0.01290 0.00128 0.00248 0.00618 0.00803 Eigenvalues --- 0.01108 0.01275 0.01421 0.01538 0.01627 Eigenvalues --- 0.01743 0.01770 0.01794 0.01835 0.01991 Eigenvalues --- 0.02101 0.02201 0.02297 0.02333 0.02467 Eigenvalues --- 0.02541 0.02607 0.02704 0.02822 0.02915 Eigenvalues --- 0.03071 0.03308 0.03829 0.06133 0.06479 Eigenvalues --- 0.08520 0.08557 0.09690 0.10864 0.10909 Eigenvalues --- 0.11057 0.11251 0.11379 0.11564 0.11783 Eigenvalues --- 0.12195 0.12433 0.12577 0.12758 0.14671 Eigenvalues --- 0.17327 0.17587 0.17700 0.18272 0.18578 Eigenvalues --- 0.19009 0.19186 0.19732 0.19989 0.21880 Eigenvalues --- 0.21983 0.23249 0.24849 0.25687 0.27253 Eigenvalues --- 0.28081 0.31624 0.32102 0.32391 0.32882 Eigenvalues --- 0.33072 0.33833 0.34171 0.34763 0.35199 Eigenvalues --- 0.35335 0.35474 0.35526 0.35592 0.35867 Eigenvalues --- 0.36173 0.36521 0.36648 0.37174 0.38638 Eigenvalues --- 0.39368 0.40328 0.40760 0.42809 0.43697 Eigenvalues --- 0.44126 0.44702 0.46087 0.46332 0.48496 Eigenvalues --- 0.48582 0.51851 0.51881 0.52131 0.64432 Eigenvalues --- 2.03090 Eigenvectors required to have negative eigenvalues: R16 R32 D41 D23 D36 1 -0.77776 -0.20725 -0.18626 0.17849 0.16679 D40 D43 D32 D27 D26 1 -0.15704 -0.14922 0.14540 -0.14535 0.13486 RFO step: Lambda0=5.099761158D-06 Lambda=-2.97587698D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01421555 RMS(Int)= 0.00005589 Iteration 2 RMS(Cart)= 0.00010909 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69820 0.00000 0.00000 0.00011 0.00011 2.69831 R2 2.05500 -0.00001 0.00000 -0.00002 -0.00002 2.05498 R3 2.06466 0.00001 0.00000 -0.00002 -0.00002 2.06464 R4 2.06538 0.00001 0.00000 0.00002 0.00002 2.06540 R5 2.58037 -0.00004 0.00000 -0.00028 -0.00028 2.58009 R6 2.63815 -0.00017 0.00000 -0.00024 -0.00024 2.63790 R7 2.64066 0.00003 0.00000 0.00049 0.00048 2.64114 R8 2.63101 0.00016 0.00000 0.00020 0.00020 2.63121 R9 2.04323 -0.00001 0.00000 -0.00003 -0.00003 2.04320 R10 2.64097 -0.00035 0.00000 -0.00080 -0.00079 2.64018 R11 2.04245 -0.00007 0.00000 0.00023 0.00023 2.04268 R12 2.80400 0.00060 0.00000 -0.00021 -0.00021 2.80379 R13 2.65250 0.00030 0.00000 0.00067 0.00067 2.65317 R14 2.60923 0.00083 0.00000 -0.00098 -0.00098 2.60824 R15 2.04328 -0.00004 0.00000 0.00020 0.00020 2.04347 R16 4.19104 -0.00017 0.00000 0.01907 0.01907 4.21011 R17 2.69970 0.00047 0.00000 0.00129 0.00129 2.70098 R18 2.05280 -0.00001 0.00000 0.00002 0.00002 2.05283 R19 2.69039 0.00007 0.00000 -0.00038 -0.00038 2.69000 R20 2.68918 0.00030 0.00000 0.00034 0.00034 2.68952 R21 2.59488 -0.00002 0.00000 0.00022 0.00022 2.59509 R22 2.04828 -0.00000 0.00000 -0.00002 -0.00002 2.04827 R23 2.65274 -0.00008 0.00000 -0.00043 -0.00043 2.65232 R24 2.04189 -0.00000 0.00000 0.00001 0.00001 2.04189 R25 2.65327 -0.00003 0.00000 -0.00021 -0.00021 2.65306 R26 2.68568 0.00005 0.00000 0.00094 0.00094 2.68662 R27 2.59625 0.00001 0.00000 0.00010 0.00010 2.59634 R28 2.04218 -0.00000 0.00000 -0.00001 -0.00001 2.04217 R29 2.04156 -0.00030 0.00000 -0.00046 -0.00046 2.04110 R30 2.35486 0.00006 0.00000 -0.00038 -0.00038 2.35448 R31 2.35470 0.00003 0.00000 -0.00038 -0.00038 2.35433 R32 4.37566 0.00027 0.00000 0.01544 0.01544 4.39110 R33 2.61792 -0.00013 0.00000 -0.00045 -0.00045 2.61747 R34 2.04650 -0.00009 0.00000 -0.00028 -0.00028 2.04622 R35 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R36 1.82350 -0.00003 0.00000 -0.00004 -0.00004 1.82347 A1 1.84783 -0.00002 0.00000 -0.00008 -0.00008 1.84776 A2 1.93994 0.00000 0.00000 -0.00006 -0.00006 1.93988 A3 1.94075 0.00003 0.00000 0.00004 0.00004 1.94079 A4 1.91152 -0.00000 0.00000 -0.00001 -0.00001 1.91151 A5 1.90982 -0.00000 0.00000 0.00003 0.00003 1.90985 A6 1.91278 -0.00000 0.00000 0.00008 0.00008 1.91286 A7 2.06471 -0.00002 0.00000 -0.00006 -0.00006 2.06465 A8 2.17388 0.00007 0.00000 0.00020 0.00020 2.17408 A9 2.02706 0.00001 0.00000 -0.00007 -0.00007 2.02700 A10 2.08220 -0.00008 0.00000 -0.00013 -0.00013 2.08207 A11 2.09095 0.00002 0.00000 -0.00031 -0.00031 2.09064 A12 2.11102 -0.00001 0.00000 0.00018 0.00018 2.11120 A13 2.08119 -0.00001 0.00000 0.00013 0.00013 2.08132 A14 2.12523 0.00017 0.00000 0.00061 0.00061 2.12584 A15 2.09864 -0.00023 0.00000 -0.00056 -0.00056 2.09807 A16 2.05866 0.00007 0.00000 0.00009 0.00009 2.05875 A17 2.12948 0.00037 0.00000 -0.00282 -0.00282 2.12665 A18 2.04917 -0.00022 0.00000 -0.00026 -0.00026 2.04890 A19 2.09791 -0.00013 0.00000 0.00340 0.00340 2.10131 A20 2.19886 0.00163 0.00000 0.00186 0.00186 2.20072 A21 1.98812 -0.00067 0.00000 -0.00077 -0.00078 1.98734 A22 1.73430 -0.00095 0.00000 -0.00444 -0.00444 1.72987 A23 2.00978 -0.00084 0.00000 0.00035 0.00035 2.01014 A24 1.90101 0.00006 0.00000 0.00165 0.00165 1.90266 A25 2.25639 0.00215 0.00000 0.00102 0.00102 2.25742 A26 2.02281 -0.00113 0.00000 -0.00070 -0.00070 2.02211 A27 1.99928 -0.00100 0.00000 -0.00055 -0.00055 1.99872 A28 2.07525 -0.00066 0.00000 -0.00067 -0.00067 2.07458 A29 2.17384 0.00092 0.00000 0.00058 0.00058 2.17442 A30 2.03289 -0.00026 0.00000 0.00006 0.00006 2.03295 A31 2.13370 0.00016 0.00000 0.00012 0.00012 2.13383 A32 2.07012 -0.00009 0.00000 -0.00004 -0.00004 2.07008 A33 2.07932 -0.00008 0.00000 -0.00009 -0.00009 2.07923 A34 2.08616 0.00002 0.00000 -0.00018 -0.00018 2.08598 A35 2.10996 0.00000 0.00000 0.00011 0.00011 2.11007 A36 2.08707 -0.00002 0.00000 0.00007 0.00007 2.08713 A37 2.09376 -0.00004 0.00000 0.00019 0.00019 2.09395 A38 2.09445 0.00006 0.00000 0.00000 0.00000 2.09445 A39 2.09492 -0.00002 0.00000 -0.00019 -0.00019 2.09473 A40 2.09532 0.00006 0.00000 0.00013 0.00013 2.09545 A41 2.08288 -0.00004 0.00000 -0.00011 -0.00011 2.08277 A42 2.10493 -0.00002 0.00000 -0.00002 -0.00002 2.10491 A43 2.12410 0.00005 0.00000 -0.00034 -0.00034 2.12376 A44 2.08416 0.00005 0.00000 0.00072 0.00072 2.08488 A45 2.07472 -0.00010 0.00000 -0.00037 -0.00037 2.07435 A46 2.07838 0.00006 0.00000 -0.00007 -0.00007 2.07831 A47 2.07919 -0.00006 0.00000 -0.00025 -0.00025 2.07894 A48 2.12562 -0.00000 0.00000 0.00032 0.00032 2.12594 A49 2.12096 0.00010 0.00000 -0.00017 -0.00016 2.12079 A50 2.08396 0.00008 0.00000 0.00111 0.00111 2.08507 A51 2.07812 -0.00018 0.00000 -0.00095 -0.00095 2.07717 A52 2.09779 0.00002 0.00000 0.00025 0.00025 2.09803 A53 2.07760 0.00001 0.00000 -0.00008 -0.00008 2.07752 A54 2.10776 -0.00002 0.00000 -0.00016 -0.00016 2.10759 A55 1.60394 -0.00014 0.00000 -0.00307 -0.00309 1.60085 A56 1.56615 -0.00013 0.00000 -0.01006 -0.01005 1.55610 D1 -3.02937 -0.00038 0.00000 0.00222 0.00222 -3.02715 D2 -0.95505 -0.00040 0.00000 0.00213 0.00213 -0.95292 D3 1.18109 -0.00038 0.00000 0.00221 0.00221 1.18330 D4 -0.12232 0.00049 0.00000 -0.00155 -0.00155 -0.12387 D5 3.02873 0.00040 0.00000 -0.00217 -0.00217 3.02656 D6 -3.13567 -0.00004 0.00000 0.00064 0.00064 -3.13502 D7 -0.00201 0.00004 0.00000 0.00168 0.00169 -0.00032 D8 -0.00381 0.00006 0.00000 0.00128 0.00128 -0.00253 D9 3.12985 0.00014 0.00000 0.00232 0.00232 3.13217 D10 3.13060 0.00005 0.00000 -0.00099 -0.00099 3.12962 D11 -0.02077 0.00009 0.00000 -0.00079 -0.00078 -0.02155 D12 -0.00206 -0.00004 0.00000 -0.00157 -0.00157 -0.00363 D13 3.12976 -0.00000 0.00000 -0.00137 -0.00137 3.12839 D14 0.01214 0.00002 0.00000 0.00017 0.00017 0.01231 D15 3.11389 0.00025 0.00000 0.00442 0.00442 3.11831 D16 -3.12165 -0.00006 0.00000 -0.00086 -0.00086 -3.12251 D17 -0.01991 0.00017 0.00000 0.00340 0.00340 -0.01651 D18 -3.03215 -0.00024 0.00000 -0.00448 -0.00448 -3.03663 D19 -0.01397 -0.00011 0.00000 -0.00127 -0.00127 -0.01525 D20 0.14841 -0.00046 0.00000 -0.00863 -0.00863 0.13978 D21 -3.11659 -0.00033 0.00000 -0.00542 -0.00542 -3.12202 D22 -2.59940 -0.00013 0.00000 -0.01560 -0.01560 -2.61500 D23 1.00113 -0.00016 0.00000 -0.01922 -0.01922 0.98191 D24 -0.47480 0.00009 0.00000 -0.01634 -0.01634 -0.49114 D25 0.66898 -0.00026 0.00000 -0.01863 -0.01862 0.65035 D26 -2.01368 -0.00029 0.00000 -0.02225 -0.02225 -2.03593 D27 2.79358 -0.00005 0.00000 -0.01937 -0.01937 2.77421 D28 0.00793 0.00013 0.00000 0.00097 0.00097 0.00890 D29 -3.11520 0.00002 0.00000 0.00140 0.00140 -3.11380 D30 3.02845 0.00030 0.00000 0.00366 0.00367 3.03212 D31 -0.09468 0.00019 0.00000 0.00410 0.00410 -0.09058 D32 0.53122 -0.00032 0.00000 0.00562 0.00562 0.53684 D33 -2.72123 -0.00016 0.00000 0.00286 0.00286 -2.71836 D34 -3.07422 -0.00024 0.00000 0.00904 0.00904 -3.06518 D35 -0.04349 -0.00008 0.00000 0.00628 0.00628 -0.03721 D36 -1.51932 -0.00023 0.00000 0.00900 0.00900 -1.51032 D37 1.51142 -0.00008 0.00000 0.00624 0.00624 1.51766 D38 -2.81449 -0.00058 0.00000 -0.01672 -0.01671 -2.83121 D39 -0.48761 0.00079 0.00000 -0.01637 -0.01637 -0.50397 D40 -3.01239 0.00006 0.00000 0.00367 0.00367 -3.00872 D41 0.18416 -0.00005 0.00000 0.00420 0.00420 0.18835 D42 0.23883 -0.00009 0.00000 0.00641 0.00641 0.24524 D43 -2.84781 -0.00020 0.00000 0.00693 0.00693 -2.84087 D44 -3.12153 -0.00015 0.00000 -0.00022 -0.00022 -3.12175 D45 0.03058 -0.00015 0.00000 -0.00028 -0.00028 0.03030 D46 -0.03050 -0.00001 0.00000 -0.00069 -0.00069 -0.03119 D47 3.12161 -0.00001 0.00000 -0.00075 -0.00075 3.12086 D48 3.11162 0.00013 0.00000 0.00098 0.00098 3.11260 D49 -0.00827 0.00012 0.00000 0.00101 0.00101 -0.00726 D50 0.02377 0.00004 0.00000 0.00152 0.00152 0.02528 D51 -3.09612 0.00003 0.00000 0.00155 0.00155 -3.09457 D52 0.01387 -0.00003 0.00000 -0.00023 -0.00023 0.01364 D53 -3.12773 0.00000 0.00000 -0.00011 -0.00011 -3.12784 D54 -3.13829 -0.00003 0.00000 -0.00017 -0.00017 -3.13847 D55 0.00329 0.00000 0.00000 -0.00005 -0.00005 0.00324 D56 0.01065 0.00004 0.00000 0.00039 0.00039 0.01103 D57 3.14057 0.00003 0.00000 0.00039 0.00039 3.14096 D58 -3.13094 0.00001 0.00000 0.00026 0.00026 -3.13067 D59 -0.00101 -0.00000 0.00000 0.00026 0.00026 -0.00075 D60 -0.01711 -0.00001 0.00000 0.00043 0.00043 -0.01668 D61 3.11353 -0.00005 0.00000 0.00028 0.00028 3.11382 D62 3.13615 0.00000 0.00000 0.00043 0.00043 3.13658 D63 -0.01639 -0.00004 0.00000 0.00028 0.00028 -0.01611 D64 -0.00375 0.00002 0.00000 -0.00434 -0.00434 -0.00809 D65 3.13742 -0.00001 0.00000 -0.00448 -0.00448 3.13294 D66 3.12616 0.00001 0.00000 -0.00434 -0.00434 3.12183 D67 -0.01585 -0.00002 0.00000 -0.00447 -0.00447 -0.02032 D68 -0.00081 -0.00004 0.00000 -0.00142 -0.00142 -0.00222 D69 3.11919 -0.00002 0.00000 -0.00143 -0.00143 3.11776 D70 -3.13131 0.00001 0.00000 -0.00126 -0.00126 -3.13258 D71 -0.01132 0.00002 0.00000 -0.00128 -0.00128 -0.01260 D72 1.65162 -0.00005 0.00000 0.01303 0.01304 1.66466 D73 -0.00011 -0.00006 0.00000 0.00044 0.00044 0.00032 D74 -3.13176 -0.00010 0.00000 0.00023 0.00023 -3.13153 D75 3.12307 0.00005 0.00000 0.00003 0.00003 3.12310 D76 -0.00857 0.00001 0.00000 -0.00018 -0.00018 -0.00875 Item Value Threshold Converged? Maximum Force 0.002154 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.055404 0.001800 NO RMS Displacement 0.014258 0.001200 NO Predicted change in Energy=-1.238730D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.172827 0.270439 1.030125 2 8 0 -0.207938 -0.724228 1.374332 3 6 0 0.982506 -0.315439 1.903336 4 6 0 1.388233 1.016324 2.005229 5 6 0 2.630123 1.320791 2.556340 6 6 0 3.501388 0.324397 3.003611 7 6 0 4.765623 0.648815 3.709188 8 6 0 5.925926 -0.098210 3.683404 9 6 0 6.445342 -0.929613 2.643274 10 6 0 7.588338 -1.734112 2.912833 11 6 0 8.158506 -2.540661 1.958767 12 6 0 7.615979 -2.570807 0.664667 13 6 0 6.506605 -1.769846 0.350345 14 6 0 5.939312 -0.971212 1.313691 15 1 0 5.100462 -0.346168 1.044863 16 1 0 6.113263 -1.781637 -0.656129 17 7 0 8.198526 -3.401480 -0.331245 18 8 0 9.195617 -4.089037 -0.038952 19 8 0 7.697884 -3.422500 -1.471891 20 1 0 9.018619 -3.152058 2.190991 21 1 0 8.014177 -1.713463 3.909360 22 1 0 6.591984 0.031664 4.531676 23 1 0 4.629834 1.257219 4.592787 24 6 0 3.070236 -1.007307 2.894626 25 6 0 1.834900 -1.326516 2.355580 26 1 0 1.510612 -2.357945 2.285846 27 1 0 3.707946 -1.804812 3.254902 28 1 0 2.960319 2.348161 2.618872 29 1 0 0.754022 1.819323 1.655954 30 1 0 -2.071138 -0.272497 0.745876 31 1 0 -1.392064 0.918397 1.882051 32 1 0 -0.832150 0.876415 0.186736 33 8 0 5.168714 2.647047 2.810250 34 1 0 6.093449 2.616046 3.084124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427883 0.000000 3 C 2.398169 1.365325 0.000000 4 C 2.840105 2.444445 1.395919 0.000000 5 C 4.230248 3.692403 2.412116 1.392378 0.000000 6 C 5.074036 4.184885 2.822190 2.437407 1.397123 7 C 6.525775 5.663313 4.301495 3.800698 2.518128 8 C 7.587363 6.583920 5.258634 4.964788 3.761137 9 C 7.879014 6.776321 5.546827 5.456017 4.430323 10 C 9.182637 8.010541 6.831451 6.843241 5.834673 11 C 9.789710 8.581280 7.513298 7.647935 6.769854 12 C 9.243881 8.070140 7.115050 7.310912 6.601645 13 C 7.974869 6.872187 5.919691 6.057980 5.426377 14 C 7.225277 6.152508 5.034644 5.014065 4.212859 15 H 6.303536 5.332034 4.206599 4.069316 3.341540 16 H 7.755100 6.722981 5.918214 6.102239 5.663681 17 N 10.156700 8.985839 8.160143 8.447260 7.851440 18 O 11.298344 10.086930 9.244874 9.549798 8.894239 19 O 9.929118 8.825173 8.132790 8.461987 8.025438 20 H 10.813263 9.575523 8.526914 8.696707 7.807223 21 H 9.829898 8.660723 7.444662 7.414890 6.326562 22 H 8.521159 7.535193 6.204425 5.867838 4.610872 23 H 6.880201 6.139106 4.796811 4.154692 2.854820 24 C 4.807555 3.624618 2.412458 2.777633 2.393361 25 C 3.654247 2.344949 1.397632 2.410635 2.771447 26 H 3.960566 2.540335 2.144071 3.388129 3.854812 27 H 5.751368 4.476421 3.387179 3.860254 3.379213 28 H 4.891211 4.585445 3.393892 2.149838 1.080939 29 H 2.550186 2.733921 2.161160 1.081213 2.139856 30 H 1.087447 2.017556 3.265930 3.900548 5.283768 31 H 1.092563 2.087618 2.676077 2.784746 4.098118 32 H 1.092964 2.088560 2.767709 2.873428 4.218985 33 O 7.002303 6.506592 5.207989 4.195158 2.875390 34 H 7.906930 7.334051 6.009127 5.085488 3.735086 6 7 8 9 10 6 C 0.000000 7 C 1.483704 0.000000 8 C 2.553253 1.380223 0.000000 9 C 3.220132 2.539500 1.429298 0.000000 10 C 4.576992 3.778920 2.456332 1.423489 0.000000 11 C 5.566777 4.974775 3.731535 2.449277 1.373264 12 C 5.548218 5.268738 4.252386 2.824676 2.398973 13 C 4.522942 4.490297 3.773704 2.442800 2.781685 14 C 3.236959 3.120968 2.525441 1.423232 2.420446 15 H 2.615987 2.863693 2.775748 2.168877 3.406645 16 H 4.964974 5.174865 4.658387 3.423782 3.862072 17 N 6.860505 6.671943 5.673951 4.246357 3.698174 18 O 7.820475 7.491371 6.361879 4.973963 4.103907 19 O 7.188875 7.212305 6.384967 4.971713 4.699836 20 H 6.571600 5.902502 4.595436 3.430099 2.139470 21 H 5.033738 4.021633 2.649696 2.163016 1.083897 22 H 3.460124 2.095938 1.086308 2.124057 2.594482 23 H 2.160793 1.081360 2.084231 3.446578 4.530237 24 C 1.403996 2.506110 3.098966 3.385343 4.576223 25 C 2.433648 3.784617 4.473069 4.636429 5.794714 26 H 3.416627 4.654204 5.153113 5.149704 6.141745 27 H 2.153914 2.710229 2.831173 2.938264 3.896081 28 H 2.129882 2.708448 3.989084 4.784327 6.178181 29 H 3.405730 4.656050 5.876740 6.397075 7.804775 30 H 6.042077 7.508085 8.521296 8.749991 10.006872 31 H 5.055354 6.428702 7.604692 8.088234 9.420505 32 H 5.197986 6.617744 7.671256 7.890387 9.227734 33 O 2.865670 2.227892 2.978625 3.801336 5.005962 34 H 3.460768 2.454348 2.784670 3.590247 4.603032 11 12 13 14 15 11 C 0.000000 12 C 1.403545 0.000000 13 C 2.431040 1.403940 0.000000 14 C 2.793585 2.406480 1.373926 0.000000 15 H 3.873326 3.379555 2.118125 1.080101 0.000000 16 H 3.405411 2.150686 1.080670 2.137110 2.445345 17 N 2.446788 1.421697 2.447323 3.703521 4.563618 18 O 2.732023 2.301165 3.572252 4.706803 5.652788 19 O 3.572006 2.301515 2.733304 4.106197 4.748102 20 H 1.080522 2.152886 3.407155 3.874000 4.953644 21 H 2.123653 3.379591 3.865559 3.404923 4.308663 22 H 3.961150 4.772335 4.553709 3.433245 3.811203 23 H 5.814936 6.245075 5.539288 4.175297 3.921748 24 C 5.396063 5.299153 4.343209 3.276012 2.824986 25 C 6.451325 6.150473 5.103169 4.249467 3.652801 26 H 6.658443 6.320525 5.389988 4.741466 4.298175 27 H 4.693498 4.750662 4.033629 3.072813 2.991825 28 H 7.166413 7.049137 5.889002 4.647165 3.783798 29 H 8.598112 8.206237 6.904995 5.898428 4.894315 30 H 10.548046 9.956357 8.716431 8.060888 7.178208 31 H 10.157970 9.736601 8.483027 7.592281 6.667301 32 H 9.780000 9.136883 7.802999 7.108899 6.117759 33 O 6.047826 6.149685 5.229726 3.990653 3.475714 34 H 5.667673 5.922441 5.184622 4.003326 3.730861 16 17 18 19 20 16 H 0.000000 17 N 2.660407 0.000000 18 O 3.899475 1.245937 0.000000 19 O 2.422586 1.245856 2.177335 0.000000 20 H 4.292464 2.663915 2.425264 3.903100 0.000000 21 H 4.945889 4.567945 4.756924 5.654973 2.455861 22 H 5.516390 6.165668 6.682045 7.014063 4.637181 23 H 6.243903 7.660622 8.419135 8.251849 6.668717 24 C 4.739985 6.514420 7.458098 6.805494 6.362257 25 C 5.251849 7.212505 8.218604 7.308711 7.413873 26 H 5.492882 7.257157 8.213444 7.316844 7.550482 27 H 4.591541 5.964487 6.795711 6.393676 5.581239 28 H 6.141818 8.318677 9.347753 8.513483 8.193808 29 H 6.858141 9.307329 10.442315 9.245395 9.659423 30 H 8.439641 10.789658 11.921480 10.501180 11.548287 31 H 8.370333 10.748927 11.868598 10.616942 11.182413 32 H 7.484278 10.006088 11.192084 9.695008 10.829741 33 O 5.702736 7.458782 8.349175 7.846836 6.988195 34 H 5.773171 7.232339 8.020922 7.732757 6.528808 21 22 23 24 25 21 H 0.000000 22 H 2.335675 0.000000 23 H 4.554756 2.314250 0.000000 24 C 5.096164 4.020211 3.231745 0.000000 25 C 6.383371 5.404618 4.415024 1.385107 0.000000 26 H 6.734057 6.047671 5.302918 2.151108 1.083453 27 H 4.356637 3.649722 3.466388 1.082814 2.132099 28 H 6.610872 4.713170 2.806025 3.368574 3.852161 29 H 8.382617 6.748874 4.895188 3.858625 3.399129 30 H 10.667595 9.459095 7.876660 5.620569 4.354221 31 H 9.975672 8.458831 6.612574 4.964450 3.959440 32 H 9.940971 8.643487 7.027913 5.109765 4.082885 33 O 5.321536 3.439366 2.323672 4.214858 5.206750 34 H 4.807791 3.003827 2.502927 4.722755 5.848916 26 27 28 29 30 26 H 0.000000 27 H 2.464407 0.000000 28 H 4.935585 4.267395 0.000000 29 H 4.291708 4.941320 2.464676 0.000000 30 H 4.421485 6.483904 5.974238 3.631182 0.000000 31 H 4.395793 5.942279 4.640082 2.338476 1.780524 32 H 4.511749 6.100417 4.739636 2.358732 1.779811 33 O 6.221467 4.706443 2.236731 4.637567 8.074703 34 H 6.810304 5.026308 3.178793 5.584256 8.970595 31 32 33 34 31 H 0.000000 32 H 1.785877 0.000000 33 O 6.847889 6.784418 0.000000 34 H 7.769163 7.706173 0.964937 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.616508 -2.190807 0.347884 2 8 0 4.412874 -2.166861 -0.419934 3 6 0 3.606885 -1.068850 -0.325792 4 6 0 3.798933 -0.020371 0.575541 5 6 0 2.908762 1.050175 0.591084 6 6 0 1.807182 1.104240 -0.266558 7 6 0 0.933204 2.300714 -0.343951 8 6 0 -0.413243 2.305818 -0.647381 9 6 0 -1.404127 1.308774 -0.388647 10 6 0 -2.704362 1.471590 -0.944707 11 6 0 -3.715027 0.568873 -0.722189 12 6 0 -3.476817 -0.549009 0.092388 13 6 0 -2.216324 -0.730425 0.683396 14 6 0 -1.209737 0.174930 0.449326 15 1 0 -0.254475 0.028500 0.931667 16 1 0 -2.052004 -1.580950 1.329503 17 7 0 -4.515948 -1.489663 0.330298 18 8 0 -5.634033 -1.300263 -0.185815 19 8 0 -4.283618 -2.480852 1.048436 20 1 0 -4.690526 0.707615 -1.165675 21 1 0 -2.896062 2.334179 -1.572419 22 1 0 -0.803317 3.233685 -1.056003 23 1 0 1.461594 3.213900 -0.581092 24 6 0 1.636661 0.040519 -1.166905 25 6 0 2.517208 -1.028153 -1.200049 26 1 0 2.379165 -1.838114 -1.906291 27 1 0 0.808861 0.060757 -1.864633 28 1 0 3.038558 1.855222 1.300650 29 1 0 4.627818 -0.028371 1.269736 30 1 0 6.151091 -3.084583 0.034952 31 1 0 6.229900 -1.309324 0.146810 32 1 0 5.401641 -2.251634 1.417792 33 8 0 1.213896 3.077209 1.725293 34 1 0 0.422192 3.624784 1.658430 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5491314 0.1558423 0.1323223 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1420.3865308412 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.19D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.92D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000909 -0.000097 0.000205 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20908800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1037. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1251 852. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 679. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 1849 1805. Error on total polarization charges = 0.02538 SCF Done: E(RB3LYP) = -935.941503420 A.U. after 15 cycles NFock= 15 Conv=0.16D-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 0.000258273 0.000021641 -0.000577604 2 8 -0.000585923 -0.000080125 0.001335856 3 6 0.000384529 0.000055672 -0.000867301 4 6 -0.000080850 -0.000014203 0.000061966 5 6 0.000029149 -0.000200023 -0.000194867 6 6 -0.000678890 0.001611774 0.000238655 7 6 0.000134044 -0.001563136 -0.000133628 8 6 0.000151287 0.000512175 -0.000335771 9 6 0.000425413 -0.000187773 0.000168151 10 6 -0.000071673 0.000028648 0.000040593 11 6 0.000077558 0.000035975 -0.000076994 12 6 -0.000093665 0.000032324 0.000113998 13 6 -0.000055182 -0.000195393 -0.000013597 14 6 0.000080473 -0.000279348 0.000099218 15 1 0.000063625 -0.000023514 0.000040477 16 1 0.000067449 0.000090122 -0.000032726 17 7 0.000042720 -0.000070459 -0.000079204 18 8 -0.000036300 0.000001223 0.000007536 19 8 0.000014114 0.000044899 0.000027344 20 1 -0.000004688 -0.000005205 -0.000002048 21 1 0.000035945 0.000041567 -0.000018873 22 1 0.000063136 0.000102297 -0.000065066 23 1 0.000026939 -0.000213829 0.000132960 24 6 0.000033160 0.000025501 0.000108869 25 6 0.000054366 -0.000013099 -0.000176183 26 1 0.000039428 -0.000009398 -0.000095993 27 1 -0.000036559 -0.000006019 0.000067397 28 1 -0.000264739 -0.000038976 0.000222061 29 1 -0.000011792 0.000004095 0.000034315 30 1 0.000065179 -0.000001765 -0.000195493 31 1 -0.000158518 -0.000125810 0.000059102 32 1 0.000089904 0.000142575 0.000132333 33 8 -0.000092793 0.000419250 0.000086268 34 1 0.000034878 -0.000141662 -0.000111749 ------------------------------------------------------------------- Cartesian Forces: Max 0.001611774 RMS 0.000322570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001825565 RMS 0.000280818 Search for a saddle point. Step number 58 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 27 35 36 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 --- -0.01335 0.00193 0.00261 0.00632 0.00806 Eigenvalues --- 0.01021 0.01275 0.01424 0.01543 0.01616 Eigenvalues --- 0.01743 0.01773 0.01801 0.01839 0.01991 Eigenvalues --- 0.02110 0.02202 0.02294 0.02333 0.02465 Eigenvalues --- 0.02541 0.02604 0.02698 0.02821 0.02920 Eigenvalues --- 0.03070 0.03320 0.03817 0.06037 0.06460 Eigenvalues --- 0.08520 0.08557 0.09692 0.10863 0.10909 Eigenvalues --- 0.11056 0.11250 0.11378 0.11562 0.11785 Eigenvalues --- 0.12201 0.12432 0.12576 0.12758 0.14663 Eigenvalues --- 0.17328 0.17586 0.17701 0.18272 0.18579 Eigenvalues --- 0.19015 0.19193 0.19737 0.19991 0.21880 Eigenvalues --- 0.21983 0.23250 0.24851 0.25682 0.27267 Eigenvalues --- 0.28088 0.31623 0.32102 0.32394 0.32882 Eigenvalues --- 0.33072 0.33832 0.34171 0.34763 0.35200 Eigenvalues --- 0.35334 0.35474 0.35526 0.35592 0.35867 Eigenvalues --- 0.36173 0.36521 0.36644 0.37174 0.38641 Eigenvalues --- 0.39370 0.40330 0.40761 0.42811 0.43697 Eigenvalues --- 0.44125 0.44696 0.46086 0.46329 0.48496 Eigenvalues --- 0.48582 0.51851 0.51881 0.52132 0.64432 Eigenvalues --- 2.00663 Eigenvectors required to have negative eigenvalues: R16 R32 D41 D23 D36 1 -0.77972 -0.21394 -0.18945 0.18796 0.16275 D40 D43 D26 D32 D27 1 -0.15716 -0.15338 0.14923 0.14789 -0.12987 RFO step: Lambda0=5.000984136D-07 Lambda=-1.52298924D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00509589 RMS(Int)= 0.00003143 Iteration 2 RMS(Cart)= 0.00003428 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69831 -0.00001 0.00000 -0.00008 -0.00008 2.69823 R2 2.05498 -0.00000 0.00000 -0.00002 -0.00002 2.05496 R3 2.06464 0.00000 0.00000 0.00006 0.00006 2.06471 R4 2.06540 0.00000 0.00000 -0.00003 -0.00003 2.06537 R5 2.58009 0.00001 0.00000 -0.00005 -0.00005 2.58003 R6 2.63790 -0.00006 0.00000 0.00005 0.00005 2.63795 R7 2.64114 -0.00007 0.00000 -0.00001 -0.00001 2.64113 R8 2.63121 0.00006 0.00000 -0.00000 -0.00000 2.63121 R9 2.04320 -0.00000 0.00000 -0.00002 -0.00002 2.04317 R10 2.64018 0.00006 0.00000 0.00021 0.00021 2.64039 R11 2.04268 -0.00010 0.00000 0.00005 0.00005 2.04273 R12 2.80379 0.00036 0.00000 -0.00021 -0.00021 2.80358 R13 2.65317 0.00003 0.00000 0.00001 0.00001 2.65318 R14 2.60824 0.00058 0.00000 0.00030 0.00030 2.60854 R15 2.04347 -0.00008 0.00000 0.00009 0.00009 2.04357 R16 4.21011 0.00008 0.00000 -0.00188 -0.00188 4.20823 R17 2.70098 0.00028 0.00000 -0.00033 -0.00033 2.70065 R18 2.05283 -0.00000 0.00000 0.00003 0.00003 2.05285 R19 2.69000 -0.00000 0.00000 0.00008 0.00008 2.69008 R20 2.68952 -0.00010 0.00000 -0.00016 -0.00016 2.68936 R21 2.59509 0.00003 0.00000 -0.00003 -0.00003 2.59506 R22 2.04827 -0.00000 0.00000 0.00001 0.00001 2.04827 R23 2.65232 -0.00008 0.00000 0.00011 0.00011 2.65243 R24 2.04189 -0.00000 0.00000 0.00001 0.00001 2.04190 R25 2.65306 -0.00008 0.00000 0.00002 0.00002 2.65308 R26 2.68662 0.00005 0.00000 -0.00017 -0.00017 2.68645 R27 2.59634 0.00006 0.00000 -0.00003 -0.00003 2.59631 R28 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R29 2.04110 -0.00007 0.00000 0.00004 0.00004 2.04114 R30 2.35448 -0.00003 0.00000 0.00007 0.00007 2.35455 R31 2.35433 -0.00003 0.00000 0.00008 0.00008 2.35440 R32 4.39110 0.00020 0.00000 0.00449 0.00449 4.39560 R33 2.61747 0.00001 0.00000 -0.00003 -0.00003 2.61744 R34 2.04622 0.00000 0.00000 0.00000 0.00000 2.04622 R35 2.04743 0.00000 0.00000 0.00001 0.00001 2.04744 R36 1.82347 0.00000 0.00000 0.00007 0.00007 1.82354 A1 1.84776 -0.00000 0.00000 -0.00007 -0.00007 1.84768 A2 1.93988 0.00000 0.00000 0.00000 0.00000 1.93988 A3 1.94079 0.00001 0.00000 0.00004 0.00004 1.94083 A4 1.91151 -0.00000 0.00000 -0.00003 -0.00003 1.91148 A5 1.90985 -0.00000 0.00000 0.00004 0.00004 1.90990 A6 1.91286 -0.00000 0.00000 0.00001 0.00001 1.91287 A7 2.06465 0.00001 0.00000 0.00011 0.00011 2.06477 A8 2.17408 0.00005 0.00000 0.00015 0.00015 2.17423 A9 2.02700 -0.00000 0.00000 -0.00013 -0.00013 2.02687 A10 2.08207 -0.00004 0.00000 -0.00001 -0.00001 2.08206 A11 2.09064 0.00003 0.00000 0.00012 0.00012 2.09076 A12 2.11120 -0.00001 0.00000 -0.00001 -0.00001 2.11119 A13 2.08132 -0.00002 0.00000 -0.00011 -0.00011 2.08122 A14 2.12584 0.00007 0.00000 -0.00013 -0.00013 2.12570 A15 2.09807 -0.00016 0.00000 -0.00065 -0.00065 2.09743 A16 2.05875 0.00010 0.00000 0.00074 0.00074 2.05949 A17 2.12665 0.00073 0.00000 0.00018 0.00018 2.12683 A18 2.04890 -0.00019 0.00000 -0.00002 -0.00002 2.04888 A19 2.10131 -0.00053 0.00000 -0.00010 -0.00010 2.10121 A20 2.20072 0.00142 0.00000 0.00059 0.00058 2.20131 A21 1.98734 -0.00048 0.00000 0.00002 0.00002 1.98736 A22 1.72987 -0.00071 0.00000 -0.00221 -0.00221 1.72766 A23 2.01014 -0.00079 0.00000 -0.00068 -0.00068 2.00946 A24 1.90266 -0.00005 0.00000 -0.00031 -0.00031 1.90235 A25 2.25742 0.00183 0.00000 0.00006 0.00006 2.25747 A26 2.02211 -0.00093 0.00000 -0.00022 -0.00022 2.02189 A27 1.99872 -0.00088 0.00000 -0.00013 -0.00014 1.99859 A28 2.07458 -0.00040 0.00000 0.00029 0.00029 2.07486 A29 2.17442 0.00053 0.00000 -0.00042 -0.00042 2.17400 A30 2.03295 -0.00012 0.00000 0.00007 0.00007 2.03302 A31 2.13383 0.00008 0.00000 -0.00009 -0.00009 2.13374 A32 2.07008 -0.00004 0.00000 0.00003 0.00003 2.07011 A33 2.07923 -0.00004 0.00000 0.00006 0.00006 2.07930 A34 2.08598 -0.00002 0.00000 0.00004 0.00004 2.08602 A35 2.11007 0.00001 0.00000 -0.00000 -0.00000 2.11007 A36 2.08713 0.00001 0.00000 -0.00004 -0.00004 2.08709 A37 2.09395 -0.00001 0.00000 0.00001 0.00001 2.09396 A38 2.09445 0.00002 0.00000 0.00004 0.00004 2.09449 A39 2.09473 -0.00001 0.00000 -0.00005 -0.00005 2.09467 A40 2.09545 -0.00001 0.00000 -0.00008 -0.00008 2.09537 A41 2.08277 0.00001 0.00000 0.00004 0.00004 2.08282 A42 2.10491 0.00001 0.00000 0.00004 0.00004 2.10494 A43 2.12376 0.00009 0.00000 0.00011 0.00011 2.12387 A44 2.08488 -0.00007 0.00000 -0.00044 -0.00044 2.08444 A45 2.07435 -0.00002 0.00000 0.00033 0.00033 2.07468 A46 2.07831 0.00000 0.00000 0.00004 0.00004 2.07835 A47 2.07894 -0.00003 0.00000 0.00001 0.00001 2.07894 A48 2.12594 0.00003 0.00000 -0.00004 -0.00004 2.12590 A49 2.12079 0.00012 0.00000 0.00010 0.00010 2.12090 A50 2.08507 -0.00005 0.00000 -0.00007 -0.00007 2.08501 A51 2.07717 -0.00007 0.00000 -0.00004 -0.00004 2.07713 A52 2.09803 0.00001 0.00000 -0.00005 -0.00005 2.09798 A53 2.07752 -0.00000 0.00000 -0.00001 -0.00001 2.07751 A54 2.10759 -0.00000 0.00000 0.00006 0.00006 2.10765 A55 1.60085 -0.00007 0.00000 0.00256 0.00255 1.60341 A56 1.55610 -0.00007 0.00000 -0.00678 -0.00677 1.54932 D1 -3.02715 -0.00040 0.00000 -0.01154 -0.01154 -3.03870 D2 -0.95292 -0.00041 0.00000 -0.01162 -0.01162 -0.96454 D3 1.18330 -0.00040 0.00000 -0.01158 -0.01158 1.17172 D4 -0.12387 0.00048 0.00000 0.01071 0.01071 -0.11316 D5 3.02656 0.00041 0.00000 0.00982 0.00982 3.03637 D6 -3.13502 -0.00003 0.00000 -0.00043 -0.00043 -3.13546 D7 -0.00032 0.00001 0.00000 -0.00045 -0.00045 -0.00077 D8 -0.00253 0.00005 0.00000 0.00049 0.00049 -0.00204 D9 3.13217 0.00008 0.00000 0.00048 0.00048 3.13265 D10 3.12962 0.00005 0.00000 0.00060 0.00060 3.13022 D11 -0.02155 0.00008 0.00000 0.00062 0.00062 -0.02093 D12 -0.00363 -0.00002 0.00000 -0.00025 -0.00025 -0.00388 D13 3.12839 0.00001 0.00000 -0.00023 -0.00023 3.12815 D14 0.01231 0.00001 0.00000 -0.00031 -0.00031 0.01200 D15 3.11831 0.00010 0.00000 -0.00166 -0.00166 3.11664 D16 -3.12251 -0.00003 0.00000 -0.00030 -0.00030 -3.12281 D17 -0.01651 0.00006 0.00000 -0.00165 -0.00165 -0.01816 D18 -3.03663 -0.00015 0.00000 -0.00059 -0.00059 -3.03722 D19 -0.01525 -0.00008 0.00000 -0.00012 -0.00012 -0.01537 D20 0.13978 -0.00022 0.00000 0.00076 0.00076 0.14055 D21 -3.12202 -0.00016 0.00000 0.00123 0.00123 -3.12078 D22 -2.61500 -0.00007 0.00000 -0.00546 -0.00546 -2.62046 D23 0.98191 -0.00019 0.00000 -0.00509 -0.00509 0.97682 D24 -0.49114 0.00009 0.00000 -0.00762 -0.00762 -0.49876 D25 0.65035 -0.00016 0.00000 -0.00595 -0.00595 0.64440 D26 -2.03593 -0.00028 0.00000 -0.00558 -0.00558 -2.04150 D27 2.77421 -0.00000 0.00000 -0.00812 -0.00812 2.76609 D28 0.00890 0.00010 0.00000 0.00037 0.00037 0.00927 D29 -3.11380 0.00001 0.00000 0.00039 0.00039 -3.11340 D30 3.03212 0.00026 0.00000 0.00085 0.00085 3.03297 D31 -0.09058 0.00017 0.00000 0.00088 0.00088 -0.08970 D32 0.53684 -0.00044 0.00000 0.00453 0.00453 0.54137 D33 -2.71836 -0.00027 0.00000 0.00111 0.00111 -2.71726 D34 -3.06518 -0.00023 0.00000 0.00431 0.00431 -3.06088 D35 -0.03721 -0.00007 0.00000 0.00089 0.00089 -0.03632 D36 -1.51032 -0.00043 0.00000 0.00760 0.00760 -1.50272 D37 1.51766 -0.00027 0.00000 0.00418 0.00418 1.52184 D38 -2.83121 -0.00044 0.00000 -0.01924 -0.01925 -2.85045 D39 -0.50397 0.00078 0.00000 -0.02010 -0.02010 -0.52407 D40 -3.00872 -0.00001 0.00000 -0.00387 -0.00387 -3.01259 D41 0.18835 -0.00011 0.00000 -0.00241 -0.00241 0.18595 D42 0.24524 -0.00017 0.00000 -0.00049 -0.00049 0.24475 D43 -2.84087 -0.00027 0.00000 0.00098 0.00098 -2.83989 D44 -3.12175 -0.00010 0.00000 0.00339 0.00339 -3.11837 D45 0.03030 -0.00011 0.00000 0.00262 0.00262 0.03292 D46 -0.03119 0.00001 0.00000 0.00202 0.00202 -0.02916 D47 3.12086 -0.00000 0.00000 0.00125 0.00125 3.12212 D48 3.11260 0.00009 0.00000 -0.00368 -0.00368 3.10892 D49 -0.00726 0.00008 0.00000 -0.00343 -0.00343 -0.01069 D50 0.02528 0.00000 0.00000 -0.00225 -0.00225 0.02303 D51 -3.09457 -0.00001 0.00000 -0.00200 -0.00200 -3.09657 D52 0.01364 -0.00002 0.00000 -0.00033 -0.00033 0.01330 D53 -3.12784 -0.00000 0.00000 -0.00064 -0.00064 -3.12848 D54 -3.13847 -0.00001 0.00000 0.00044 0.00044 -3.13803 D55 0.00324 0.00001 0.00000 0.00013 0.00013 0.00338 D56 0.01103 0.00003 0.00000 -0.00123 -0.00123 0.00981 D57 3.14096 0.00001 0.00000 -0.00140 -0.00140 3.13956 D58 -3.13067 0.00001 0.00000 -0.00093 -0.00093 -3.13160 D59 -0.00075 -0.00001 0.00000 -0.00110 -0.00110 -0.00184 D60 -0.01668 -0.00002 0.00000 0.00099 0.00099 -0.01569 D61 3.11382 -0.00006 0.00000 0.00088 0.00088 3.11469 D62 3.13658 -0.00000 0.00000 0.00116 0.00116 3.13775 D63 -0.01611 -0.00004 0.00000 0.00105 0.00105 -0.01506 D64 -0.00809 0.00004 0.00000 0.00156 0.00156 -0.00654 D65 3.13294 0.00003 0.00000 0.00174 0.00174 3.13468 D66 3.12183 0.00002 0.00000 0.00139 0.00139 3.12321 D67 -0.02032 0.00002 0.00000 0.00157 0.00157 -0.01875 D68 -0.00222 -0.00000 0.00000 0.00081 0.00081 -0.00142 D69 3.11776 0.00001 0.00000 0.00055 0.00055 3.11831 D70 -3.13258 0.00004 0.00000 0.00092 0.00092 -3.13166 D71 -0.01260 0.00005 0.00000 0.00066 0.00066 -0.01193 D72 1.66466 -0.00000 0.00000 0.01879 0.01879 1.68346 D73 0.00032 -0.00005 0.00000 -0.00019 -0.00019 0.00014 D74 -3.13153 -0.00009 0.00000 -0.00020 -0.00020 -3.13173 D75 3.12310 0.00004 0.00000 -0.00021 -0.00021 3.12289 D76 -0.00875 0.00000 0.00000 -0.00023 -0.00023 -0.00898 Item Value Threshold Converged? Maximum Force 0.001826 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.030380 0.001800 NO RMS Displacement 0.005100 0.001200 NO Predicted change in Energy=-7.382091D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173104 0.272095 1.028784 2 8 0 -0.211882 -0.723068 1.381545 3 6 0 0.979615 -0.314313 1.908125 4 6 0 1.384958 1.017518 2.011015 5 6 0 2.627836 1.321943 2.559912 6 6 0 3.500394 0.325247 3.004329 7 6 0 4.766275 0.649022 3.707012 8 6 0 5.925079 -0.100682 3.683100 9 6 0 6.444185 -0.933370 2.644085 10 6 0 7.587888 -1.736899 2.913760 11 6 0 8.159834 -2.541540 1.959174 12 6 0 7.618290 -2.570960 0.664581 13 6 0 6.507123 -1.772286 0.350733 14 6 0 5.937925 -0.975793 1.314704 15 1 0 5.097324 -0.352673 1.046786 16 1 0 6.114004 -1.784040 -0.655828 17 7 0 8.203692 -3.398331 -0.332281 18 8 0 9.201426 -4.085044 -0.040040 19 8 0 7.705010 -3.417315 -1.473864 20 1 0 9.020795 -3.151817 2.191224 21 1 0 8.013191 -1.716472 3.910524 22 1 0 6.591586 0.030518 4.530834 23 1 0 4.633179 1.260872 4.588699 24 6 0 3.069351 -1.006457 2.894853 25 6 0 1.833177 -1.325578 2.357720 26 1 0 1.509123 -2.357046 2.287436 27 1 0 3.707917 -1.804105 3.253292 28 1 0 2.957648 2.349526 2.621423 29 1 0 0.749657 1.820694 1.664178 30 1 0 -2.069179 -0.270413 0.736799 31 1 0 -1.399455 0.920289 1.878710 32 1 0 -0.824744 0.877773 0.188349 33 8 0 5.171627 2.639372 2.794173 34 1 0 6.092580 2.618825 3.081577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427844 0.000000 3 C 2.398190 1.365295 0.000000 4 C 2.839738 2.444538 1.395945 0.000000 5 C 4.230092 3.692508 2.412218 1.392376 0.000000 6 C 5.074169 4.184900 2.822238 2.437413 1.397235 7 C 6.526194 5.663257 4.301489 3.800724 2.518250 8 C 7.587395 6.583829 5.258687 4.965777 3.762608 9 C 7.879431 6.778013 5.548549 5.459168 4.433738 10 C 9.183908 8.013236 6.834056 6.846758 5.838136 11 C 9.792135 8.586392 7.517892 7.653008 6.774245 12 C 9.246849 8.077149 7.121156 7.317410 6.606936 13 C 7.976536 6.878115 5.924905 6.064332 5.431720 14 C 7.225352 6.155361 5.037315 5.018730 4.217442 15 H 6.301502 5.332629 4.207007 4.072938 3.345483 16 H 7.756774 6.730036 5.924179 6.109390 5.669345 17 N 10.161143 8.995339 8.168101 8.454933 7.857222 18 O 11.303005 10.096245 9.252672 9.557204 8.899851 19 O 9.934581 8.836826 8.142322 8.470843 8.031787 20 H 10.816192 9.581061 8.531831 8.701830 7.811554 21 H 9.830913 8.662241 7.446264 7.417298 6.329152 22 H 8.521333 7.534792 6.204170 5.867932 4.611249 23 H 6.882122 6.139746 4.797418 4.153868 2.853262 24 C 4.807841 3.624486 2.412404 2.777557 2.393442 25 C 3.654635 2.344825 1.397627 2.410643 2.771593 26 H 3.961178 2.540154 2.144065 3.388142 3.854960 27 H 5.751818 4.476260 3.387121 3.860174 3.379279 28 H 4.890331 4.585199 3.393737 2.149465 1.080966 29 H 2.549293 2.734074 2.161167 1.081200 2.139778 30 H 1.087437 2.017460 3.266355 3.900442 5.284060 31 H 1.092596 2.087612 2.680500 2.789249 4.104197 32 H 1.092946 2.088542 2.763043 2.867825 4.212114 33 O 6.998300 6.502591 5.204066 4.193162 2.874259 34 H 7.906407 7.335162 6.010217 5.086452 3.736106 6 7 8 9 10 6 C 0.000000 7 C 1.483593 0.000000 8 C 2.553673 1.380382 0.000000 9 C 3.221770 2.539519 1.429123 0.000000 10 C 4.579111 3.779334 2.456425 1.423531 0.000000 11 C 5.569669 4.975025 3.731467 2.449239 1.373246 12 C 5.551533 5.268649 4.252140 2.824653 2.399039 13 C 4.525665 4.489754 3.773288 2.442786 2.781800 14 C 3.238688 3.120244 2.524932 1.423149 2.420463 15 H 2.615672 2.861781 2.774677 2.168550 3.406550 16 H 4.967575 5.174025 4.657863 3.423753 3.862191 17 N 6.864330 6.671790 5.673610 4.246252 3.698155 18 O 7.824361 7.491485 6.361711 4.973928 4.103928 19 O 7.193037 7.211985 6.384551 4.971637 4.699868 20 H 6.574644 5.902959 4.595495 3.430089 2.139456 21 H 5.035390 4.022368 2.650040 2.163076 1.083900 22 H 3.460137 2.095946 1.086323 2.123824 2.594477 23 H 2.160746 1.081410 2.083973 3.446152 4.530161 24 C 1.404001 2.505946 3.097894 3.384927 4.577235 25 C 2.433709 3.784534 4.472210 4.636510 5.796125 26 H 3.416693 4.654103 5.151672 5.148678 6.142332 27 H 2.153878 2.709948 2.828815 2.935383 3.895378 28 H 2.130468 2.709492 3.992032 4.788930 6.182511 29 H 3.405718 4.656093 5.878156 6.400994 7.808926 30 H 6.042900 7.509391 8.521599 8.749549 10.007431 31 H 5.062569 6.436808 7.612292 8.095957 9.428908 32 H 5.190553 6.610053 7.663600 7.883413 9.221537 33 O 2.862229 2.226898 2.977545 3.795578 5.000436 34 H 3.462066 2.455683 2.790270 3.596264 4.608301 11 12 13 14 15 11 C 0.000000 12 C 1.403604 0.000000 13 C 2.431108 1.403950 0.000000 14 C 2.793526 2.406418 1.373909 0.000000 15 H 3.873314 3.379667 2.118330 1.080124 0.000000 16 H 3.405505 2.150722 1.080670 2.137116 2.445678 17 N 2.446790 1.421609 2.447218 3.703370 4.563703 18 O 2.732064 2.301143 3.572230 4.706720 5.652914 19 O 3.572058 2.301475 2.733168 4.106060 4.748234 20 H 1.080527 2.152917 3.407207 3.873946 4.953642 21 H 2.123678 3.379680 3.865678 3.404940 4.308506 22 H 3.960849 4.771763 4.553073 3.432699 3.810281 23 H 5.814640 6.244400 5.538237 4.174216 3.919708 24 C 5.398611 5.302323 4.344804 3.275138 2.820543 25 C 6.454765 6.155098 5.106203 4.249610 3.649623 26 H 6.661363 6.324661 5.391917 4.740079 4.293240 27 H 4.694478 4.751895 4.032544 3.068739 2.984255 28 H 7.171042 7.054218 5.894415 4.652667 3.789403 29 H 8.603885 8.213644 6.912529 5.904286 4.899684 30 H 10.549167 9.957148 8.715367 8.058861 7.173676 31 H 10.167140 9.745905 8.491092 7.599366 6.672381 32 H 9.774976 9.132655 7.797785 7.101976 6.109157 33 O 6.038912 6.137498 5.216960 3.980635 3.465720 34 H 5.671217 5.924824 5.187602 4.008371 3.736403 16 17 18 19 20 16 H 0.000000 17 N 2.660341 0.000000 18 O 3.899487 1.245975 0.000000 19 O 2.422410 1.245896 2.177378 0.000000 20 H 4.292547 2.663927 2.425300 3.903160 0.000000 21 H 4.946014 4.567968 4.756994 5.655040 2.455905 22 H 5.515629 6.164883 6.681468 7.013107 4.637034 23 H 6.242547 7.659816 8.418606 8.250833 6.668650 24 C 4.741506 6.518966 7.462817 6.810819 6.365324 25 C 5.255200 7.219132 8.225266 7.316749 7.417865 26 H 5.495094 7.263914 8.220380 7.325337 7.554213 27 H 4.590302 5.967402 6.799070 6.397280 5.583098 28 H 6.147302 8.323653 9.352638 8.518525 8.198268 29 H 6.866786 9.315938 10.450574 9.255321 9.665162 30 H 8.437710 10.791602 11.923985 10.503560 11.550124 31 H 8.377907 10.759154 11.879126 10.627598 11.192020 32 H 7.479578 10.003438 11.189539 9.693679 10.825143 33 O 5.688335 7.444595 8.336055 7.830557 6.979793 34 H 5.775282 7.233076 8.021925 7.732203 6.532036 21 22 23 24 25 21 H 0.000000 22 H 2.336177 0.000000 23 H 4.555105 2.313542 0.000000 24 C 5.096790 4.019688 3.233490 0.000000 25 C 6.384087 5.404061 4.416674 1.385091 0.000000 26 H 6.734066 6.046877 5.305174 2.151129 1.083456 27 H 4.356033 3.648767 3.468935 1.082814 2.132062 28 H 6.614578 4.714780 2.804059 3.368956 3.852319 29 H 8.385496 6.749116 4.893666 3.858539 3.399123 30 H 10.668543 9.460132 7.880582 5.621694 4.355357 31 H 9.983921 8.466533 6.622138 4.971430 3.965259 32 H 9.934475 8.635795 7.021308 5.102887 4.077434 33 O 5.319220 3.440696 2.326050 4.209723 5.201592 34 H 4.813596 3.008103 2.499060 4.724135 5.850196 26 27 28 29 30 26 H 0.000000 27 H 2.464410 0.000000 28 H 4.935746 4.267881 0.000000 29 H 4.291707 4.941230 2.463982 0.000000 30 H 4.422980 6.485351 5.973682 3.630234 0.000000 31 H 4.400887 5.949541 4.645286 2.339964 1.780523 32 H 4.507455 6.093550 4.732060 2.354975 1.779817 33 O 6.215698 4.700821 2.239543 4.636910 8.070248 34 H 6.811610 5.027765 3.179947 5.585057 8.969949 31 32 33 34 31 H 0.000000 32 H 1.785895 0.000000 33 O 6.853643 6.771263 0.000000 34 H 7.775763 7.697493 0.964976 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.618035 -2.189487 0.351403 2 8 0 4.419418 -2.161490 -0.424013 3 6 0 3.611664 -1.064993 -0.327788 4 6 0 3.803523 -0.016392 0.573482 5 6 0 2.911727 1.052770 0.590887 6 6 0 1.808746 1.105399 -0.265224 7 6 0 0.932194 2.299986 -0.340499 8 6 0 -0.413500 2.303883 -0.647984 9 6 0 -1.404257 1.306254 -0.391998 10 6 0 -2.704491 1.469957 -0.947906 11 6 0 -3.715922 0.568369 -0.724411 12 6 0 -3.478463 -0.549374 0.090676 13 6 0 -2.217430 -0.732558 0.680010 14 6 0 -1.210033 0.171550 0.444708 15 1 0 -0.254002 0.023856 0.925187 16 1 0 -2.053377 -1.583333 1.325855 17 7 0 -4.518838 -1.487913 0.330961 18 8 0 -5.636975 -1.297812 -0.184875 19 8 0 -4.287678 -2.478013 1.051046 20 1 0 -4.691587 0.707985 -1.167271 21 1 0 -2.895702 2.332637 -1.575649 22 1 0 -0.803611 3.232488 -1.054928 23 1 0 1.459058 3.215370 -0.572735 24 6 0 1.638783 0.041831 -1.165867 25 6 0 2.520793 -1.025562 -1.200603 26 1 0 2.383001 -1.835478 -1.906951 27 1 0 0.810155 0.061231 -1.862635 28 1 0 3.041188 1.856746 1.301765 29 1 0 4.633568 -0.023219 1.266283 30 1 0 6.149784 -3.086994 0.044411 31 1 0 6.237378 -1.311856 0.151545 32 1 0 5.396194 -2.245976 1.420107 33 8 0 1.203915 3.062145 1.734196 34 1 0 0.422159 3.623506 1.664130 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5503411 0.1556200 0.1322762 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1420.3598917592 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.18D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.93D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000402 0.000129 -0.000136 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= 20892963. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1387. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2522 2332. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2497. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 1848 1804. Error on total polarization charges = 0.02536 SCF Done: E(RB3LYP) = -935.941513847 A.U. after 13 cycles NFock= 13 Conv=0.14D-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 0.000241545 0.000016570 -0.000517868 2 8 -0.000538819 -0.000064866 0.001213708 3 6 0.000335165 0.000053139 -0.000787273 4 6 -0.000079194 -0.000015256 0.000045977 5 6 0.000022312 -0.000266887 -0.000274668 6 6 -0.000647282 0.001551751 0.000243430 7 6 0.000136597 -0.001349544 -0.000202888 8 6 0.000182949 0.000494331 -0.000321222 9 6 0.000430404 -0.000165588 0.000226777 10 6 -0.000051711 0.000022785 0.000019432 11 6 0.000063275 0.000030196 -0.000060313 12 6 -0.000065054 -0.000000231 0.000091833 13 6 -0.000087273 -0.000165187 0.000017953 14 6 0.000024859 -0.000307860 0.000012748 15 1 0.000125582 -0.000050554 -0.000021076 16 1 0.000066997 0.000083654 -0.000029451 17 7 0.000017930 -0.000046010 -0.000038005 18 8 -0.000015745 -0.000014317 0.000007008 19 8 0.000007262 0.000025320 0.000002704 20 1 -0.000002819 -0.000000446 -0.000005063 21 1 0.000044334 0.000050377 -0.000023012 22 1 0.000047874 0.000091774 -0.000063450 23 1 -0.000015130 -0.000169398 0.000136201 24 6 -0.000017873 0.000023948 0.000134650 25 6 0.000054716 -0.000010789 -0.000156539 26 1 0.000042204 -0.000008414 -0.000096248 27 1 -0.000038509 -0.000000093 0.000054944 28 1 -0.000208138 -0.000057584 0.000300561 29 1 -0.000007406 0.000006138 0.000030495 30 1 0.000062502 -0.000002666 -0.000171333 31 1 -0.000142101 -0.000109131 0.000050669 32 1 0.000081712 0.000126867 0.000116162 33 8 -0.000122791 0.000427339 0.000248906 34 1 0.000051629 -0.000199366 -0.000185749 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551751 RMS 0.000301916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001972311 RMS 0.000288686 Search for a saddle point. Step number 59 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 27 35 36 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 --- -0.01326 0.00218 0.00301 0.00628 0.00757 Eigenvalues --- 0.00911 0.01275 0.01433 0.01547 0.01624 Eigenvalues --- 0.01744 0.01775 0.01806 0.01845 0.01990 Eigenvalues --- 0.02116 0.02204 0.02292 0.02333 0.02465 Eigenvalues --- 0.02540 0.02602 0.02694 0.02821 0.02923 Eigenvalues --- 0.03070 0.03319 0.03809 0.05809 0.06436 Eigenvalues --- 0.08520 0.08557 0.09688 0.10863 0.10909 Eigenvalues --- 0.11057 0.11250 0.11378 0.11562 0.11787 Eigenvalues --- 0.12194 0.12432 0.12575 0.12758 0.14654 Eigenvalues --- 0.17329 0.17584 0.17698 0.18272 0.18577 Eigenvalues --- 0.19018 0.19197 0.19737 0.19994 0.21880 Eigenvalues --- 0.21983 0.23248 0.24853 0.25677 0.27274 Eigenvalues --- 0.28091 0.31623 0.32102 0.32396 0.32882 Eigenvalues --- 0.33071 0.33830 0.34171 0.34761 0.35200 Eigenvalues --- 0.35335 0.35474 0.35525 0.35592 0.35867 Eigenvalues --- 0.36172 0.36521 0.36639 0.37174 0.38644 Eigenvalues --- 0.39372 0.40330 0.40762 0.42812 0.43697 Eigenvalues --- 0.44124 0.44681 0.46086 0.46316 0.48496 Eigenvalues --- 0.48583 0.51850 0.51881 0.52132 0.64432 Eigenvalues --- 1.96965 Eigenvectors required to have negative eigenvalues: R16 R32 D41 D23 D36 1 -0.78178 -0.22060 -0.18525 0.18501 0.15991 D40 D43 D32 D26 D27 1 -0.15286 -0.15086 0.14943 0.14802 -0.12967 RFO step: Lambda0=7.699778296D-08 Lambda=-1.79714800D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00867282 RMS(Int)= 0.00002784 Iteration 2 RMS(Cart)= 0.00004059 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69823 -0.00002 0.00000 -0.00011 -0.00011 2.69813 R2 2.05496 -0.00000 0.00000 -0.00004 -0.00004 2.05492 R3 2.06471 0.00000 0.00000 0.00007 0.00007 2.06477 R4 2.06537 0.00001 0.00000 -0.00002 -0.00002 2.06535 R5 2.58003 0.00001 0.00000 -0.00015 -0.00015 2.57988 R6 2.63795 -0.00007 0.00000 0.00010 0.00010 2.63805 R7 2.64113 -0.00006 0.00000 0.00011 0.00011 2.64125 R8 2.63121 0.00006 0.00000 -0.00014 -0.00014 2.63107 R9 2.04317 -0.00000 0.00000 -0.00004 -0.00004 2.04313 R10 2.64039 -0.00003 0.00000 -0.00005 -0.00005 2.64034 R11 2.04273 -0.00010 0.00000 0.00007 0.00007 2.04280 R12 2.80358 0.00036 0.00000 -0.00056 -0.00056 2.80302 R13 2.65318 0.00004 0.00000 0.00002 0.00002 2.65320 R14 2.60854 0.00064 0.00000 0.00021 0.00021 2.60875 R15 2.04357 -0.00003 0.00000 0.00034 0.00034 2.04391 R16 4.20823 0.00005 0.00000 0.00252 0.00252 4.21075 R17 2.70065 0.00036 0.00000 0.00004 0.00004 2.70069 R18 2.05285 -0.00001 0.00000 0.00001 0.00001 2.05287 R19 2.69008 0.00002 0.00000 0.00009 0.00009 2.69017 R20 2.68936 0.00003 0.00000 0.00036 0.00036 2.68972 R21 2.59506 0.00001 0.00000 -0.00002 -0.00002 2.59504 R22 2.04827 -0.00000 0.00000 0.00000 0.00000 2.04828 R23 2.65243 -0.00009 0.00000 -0.00003 -0.00003 2.65240 R24 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 R25 2.65308 -0.00006 0.00000 0.00004 0.00004 2.65312 R26 2.68645 0.00004 0.00000 -0.00014 -0.00014 2.68631 R27 2.59631 0.00004 0.00000 -0.00008 -0.00008 2.59623 R28 2.04217 0.00000 0.00000 -0.00001 -0.00001 2.04216 R29 2.04114 -0.00012 0.00000 -0.00004 -0.00004 2.04110 R30 2.35455 -0.00000 0.00000 0.00006 0.00006 2.35461 R31 2.35440 -0.00001 0.00000 0.00006 0.00006 2.35447 R32 4.39560 0.00013 0.00000 0.00682 0.00682 4.40242 R33 2.61744 0.00001 0.00000 -0.00005 -0.00005 2.61739 R34 2.04622 -0.00000 0.00000 -0.00001 -0.00001 2.04621 R35 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R36 1.82354 -0.00000 0.00000 0.00002 0.00002 1.82356 A1 1.84768 -0.00001 0.00000 -0.00015 -0.00015 1.84753 A2 1.93988 0.00001 0.00000 0.00007 0.00007 1.93995 A3 1.94083 0.00000 0.00000 -0.00003 -0.00003 1.94080 A4 1.91148 -0.00000 0.00000 -0.00002 -0.00002 1.91145 A5 1.90990 0.00000 0.00000 0.00009 0.00009 1.90999 A6 1.91287 -0.00000 0.00000 0.00004 0.00004 1.91291 A7 2.06477 -0.00001 0.00000 0.00006 0.00006 2.06482 A8 2.17423 0.00005 0.00000 0.00018 0.00018 2.17441 A9 2.02687 0.00001 0.00000 -0.00019 -0.00020 2.02667 A10 2.08206 -0.00006 0.00000 0.00002 0.00002 2.08208 A11 2.09076 0.00001 0.00000 -0.00020 -0.00020 2.09056 A12 2.11119 -0.00000 0.00000 0.00019 0.00019 2.11138 A13 2.08122 -0.00001 0.00000 0.00001 0.00001 2.08123 A14 2.12570 0.00011 0.00000 0.00024 0.00024 2.12594 A15 2.09743 -0.00010 0.00000 0.00062 0.00062 2.09805 A16 2.05949 -0.00001 0.00000 -0.00088 -0.00088 2.05861 A17 2.12683 0.00062 0.00000 -0.00104 -0.00104 2.12579 A18 2.04888 -0.00020 0.00000 -0.00005 -0.00005 2.04883 A19 2.10121 -0.00041 0.00000 0.00109 0.00109 2.10230 A20 2.20131 0.00138 0.00000 0.00021 0.00021 2.20151 A21 1.98736 -0.00048 0.00000 0.00043 0.00043 1.98779 A22 1.72766 -0.00065 0.00000 -0.00150 -0.00150 1.72616 A23 2.00946 -0.00077 0.00000 -0.00026 -0.00026 2.00921 A24 1.90235 -0.00004 0.00000 -0.00112 -0.00112 1.90123 A25 2.25747 0.00197 0.00000 0.00126 0.00126 2.25873 A26 2.02189 -0.00100 0.00000 -0.00084 -0.00085 2.02104 A27 1.99859 -0.00094 0.00000 -0.00082 -0.00082 1.99776 A28 2.07486 -0.00051 0.00000 -0.00047 -0.00047 2.07439 A29 2.17400 0.00070 0.00000 0.00067 0.00067 2.17467 A30 2.03302 -0.00018 0.00000 -0.00026 -0.00027 2.03275 A31 2.13374 0.00012 0.00000 0.00026 0.00025 2.13399 A32 2.07011 -0.00006 0.00000 -0.00012 -0.00012 2.06999 A33 2.07930 -0.00006 0.00000 -0.00012 -0.00012 2.07918 A34 2.08602 -0.00001 0.00000 0.00003 0.00003 2.08605 A35 2.11007 0.00001 0.00000 -0.00005 -0.00005 2.11002 A36 2.08709 0.00000 0.00000 0.00002 0.00002 2.08711 A37 2.09396 -0.00003 0.00000 -0.00013 -0.00013 2.09383 A38 2.09449 0.00001 0.00000 0.00007 0.00007 2.09456 A39 2.09467 0.00001 0.00000 0.00006 0.00006 2.09474 A40 2.09537 0.00001 0.00000 0.00019 0.00019 2.09556 A41 2.08282 -0.00001 0.00000 -0.00007 -0.00007 2.08275 A42 2.10494 -0.00001 0.00000 -0.00012 -0.00012 2.10483 A43 2.12387 0.00008 0.00000 0.00003 0.00003 2.12390 A44 2.08444 0.00000 0.00000 0.00047 0.00047 2.08491 A45 2.07468 -0.00008 0.00000 -0.00052 -0.00051 2.07416 A46 2.07835 0.00000 0.00000 -0.00000 -0.00000 2.07835 A47 2.07894 -0.00001 0.00000 0.00005 0.00005 2.07899 A48 2.12590 0.00001 0.00000 -0.00004 -0.00004 2.12585 A49 2.12090 0.00012 0.00000 -0.00009 -0.00009 2.12081 A50 2.08501 -0.00005 0.00000 0.00008 0.00008 2.08509 A51 2.07713 -0.00007 0.00000 0.00001 0.00001 2.07714 A52 2.09798 0.00001 0.00000 0.00006 0.00006 2.09805 A53 2.07751 -0.00000 0.00000 -0.00008 -0.00008 2.07744 A54 2.10765 -0.00001 0.00000 0.00001 0.00001 2.10766 A55 1.60341 -0.00008 0.00000 0.00011 0.00010 1.60351 A56 1.54932 -0.00006 0.00000 -0.00664 -0.00664 1.54269 D1 -3.03870 -0.00036 0.00000 -0.01374 -0.01374 -3.05244 D2 -0.96454 -0.00036 0.00000 -0.01382 -0.01382 -0.97837 D3 1.17172 -0.00036 0.00000 -0.01374 -0.01374 1.15798 D4 -0.11316 0.00045 0.00000 0.01353 0.01353 -0.09962 D5 3.03637 0.00038 0.00000 0.01241 0.01241 3.04879 D6 -3.13546 -0.00003 0.00000 0.00010 0.00010 -3.13535 D7 -0.00077 0.00001 0.00000 -0.00007 -0.00007 -0.00084 D8 -0.00204 0.00005 0.00000 0.00126 0.00126 -0.00078 D9 3.13265 0.00009 0.00000 0.00108 0.00108 3.13373 D10 3.13022 0.00004 0.00000 -0.00009 -0.00009 3.13013 D11 -0.02093 0.00008 0.00000 0.00020 0.00020 -0.02073 D12 -0.00388 -0.00002 0.00000 -0.00115 -0.00115 -0.00503 D13 3.12815 0.00001 0.00000 -0.00086 -0.00086 3.12730 D14 0.01200 0.00001 0.00000 -0.00003 -0.00003 0.01196 D15 3.11664 0.00012 0.00000 -0.00068 -0.00068 3.11596 D16 -3.12281 -0.00003 0.00000 0.00014 0.00014 -3.12267 D17 -0.01816 0.00008 0.00000 -0.00051 -0.00051 -0.01867 D18 -3.03722 -0.00015 0.00000 -0.00133 -0.00133 -3.03855 D19 -0.01537 -0.00008 0.00000 -0.00126 -0.00126 -0.01663 D20 0.14055 -0.00025 0.00000 -0.00072 -0.00072 0.13982 D21 -3.12078 -0.00019 0.00000 -0.00066 -0.00066 -3.12145 D22 -2.62046 -0.00009 0.00000 -0.00739 -0.00739 -2.62785 D23 0.97682 -0.00017 0.00000 -0.00829 -0.00829 0.96853 D24 -0.49876 0.00011 0.00000 -0.01024 -0.01024 -0.50901 D25 0.64440 -0.00017 0.00000 -0.00737 -0.00737 0.63703 D26 -2.04150 -0.00026 0.00000 -0.00827 -0.00827 -2.04978 D27 2.76609 0.00002 0.00000 -0.01022 -0.01022 2.75587 D28 0.00927 0.00011 0.00000 0.00137 0.00137 0.01064 D29 -3.11340 0.00001 0.00000 0.00081 0.00081 -3.11260 D30 3.03297 0.00025 0.00000 0.00128 0.00128 3.03425 D31 -0.08970 0.00015 0.00000 0.00071 0.00071 -0.08899 D32 0.54137 -0.00043 0.00000 0.00547 0.00547 0.54684 D33 -2.71726 -0.00024 0.00000 0.00086 0.00086 -2.71639 D34 -3.06088 -0.00027 0.00000 0.00653 0.00653 -3.05434 D35 -0.03632 -0.00008 0.00000 0.00193 0.00193 -0.03439 D36 -1.50272 -0.00049 0.00000 0.00860 0.00860 -1.49412 D37 1.52184 -0.00030 0.00000 0.00399 0.00399 1.52583 D38 -2.85045 -0.00038 0.00000 -0.01406 -0.01406 -2.86452 D39 -0.52407 0.00083 0.00000 -0.01535 -0.01535 -0.53942 D40 -3.01259 -0.00000 0.00000 -0.00653 -0.00653 -3.01912 D41 0.18595 -0.00011 0.00000 -0.00507 -0.00506 0.18088 D42 0.24475 -0.00018 0.00000 -0.00197 -0.00197 0.24278 D43 -2.83989 -0.00029 0.00000 -0.00051 -0.00051 -2.84040 D44 -3.11837 -0.00013 0.00000 0.00510 0.00510 -3.11326 D45 0.03292 -0.00014 0.00000 0.00375 0.00374 0.03666 D46 -0.02916 -0.00000 0.00000 0.00379 0.00379 -0.02538 D47 3.12212 -0.00001 0.00000 0.00243 0.00243 3.12455 D48 3.10892 0.00011 0.00000 -0.00538 -0.00538 3.10354 D49 -0.01069 0.00011 0.00000 -0.00489 -0.00489 -0.01558 D50 0.02303 0.00002 0.00000 -0.00394 -0.00394 0.01909 D51 -3.09657 0.00001 0.00000 -0.00345 -0.00345 -3.10002 D52 0.01330 -0.00002 0.00000 -0.00077 -0.00077 0.01254 D53 -3.12848 0.00000 0.00000 -0.00133 -0.00134 -3.12981 D54 -3.13803 -0.00002 0.00000 0.00060 0.00060 -3.13743 D55 0.00338 0.00001 0.00000 0.00003 0.00003 0.00340 D56 0.00981 0.00004 0.00000 -0.00228 -0.00228 0.00753 D57 3.13956 0.00002 0.00000 -0.00254 -0.00254 3.13702 D58 -3.13160 0.00001 0.00000 -0.00172 -0.00172 -3.13332 D59 -0.00184 -0.00000 0.00000 -0.00198 -0.00198 -0.00382 D60 -0.01569 -0.00002 0.00000 0.00212 0.00212 -0.01356 D61 3.11469 -0.00006 0.00000 0.00243 0.00243 3.11712 D62 3.13775 -0.00001 0.00000 0.00238 0.00238 3.14013 D63 -0.01506 -0.00005 0.00000 0.00269 0.00269 -0.01237 D64 -0.00654 0.00003 0.00000 0.00262 0.00262 -0.00392 D65 3.13468 0.00003 0.00000 0.00289 0.00289 3.13757 D66 3.12321 0.00002 0.00000 0.00236 0.00236 3.12557 D67 -0.01875 0.00001 0.00000 0.00263 0.00263 -0.01613 D68 -0.00142 -0.00001 0.00000 0.00109 0.00109 -0.00032 D69 3.11831 -0.00000 0.00000 0.00062 0.00062 3.11892 D70 -3.13166 0.00004 0.00000 0.00079 0.00079 -3.13087 D71 -0.01193 0.00004 0.00000 0.00031 0.00031 -0.01162 D72 1.68346 -0.00007 0.00000 0.01330 0.01331 1.69676 D73 0.00014 -0.00006 0.00000 -0.00019 -0.00019 -0.00006 D74 -3.13173 -0.00009 0.00000 -0.00049 -0.00049 -3.13222 D75 3.12289 0.00004 0.00000 0.00037 0.00037 3.12326 D76 -0.00898 0.00000 0.00000 0.00008 0.00008 -0.00890 Item Value Threshold Converged? Maximum Force 0.001972 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.037226 0.001800 NO RMS Displacement 0.008674 0.001200 NO Predicted change in Energy=-8.970140D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.174860 0.277546 1.027668 2 8 0 -0.218885 -0.719031 1.390327 3 6 0 0.973867 -0.311477 1.914786 4 6 0 1.379244 1.020158 2.020752 5 6 0 2.623627 1.322815 2.567023 6 6 0 3.497678 0.324956 3.005775 7 6 0 4.765733 0.648318 3.704085 8 6 0 5.922632 -0.104555 3.681179 9 6 0 6.441840 -0.939028 2.643617 10 6 0 7.588152 -1.738646 2.914085 11 6 0 8.164481 -2.540479 1.959789 12 6 0 7.624428 -2.571721 0.664633 13 6 0 6.508499 -1.779652 0.350836 14 6 0 5.934789 -0.986097 1.314491 15 1 0 5.090167 -0.368707 1.046040 16 1 0 6.115033 -1.794329 -0.655547 17 7 0 8.216161 -3.393794 -0.332769 18 8 0 9.216445 -4.076512 -0.039754 19 8 0 7.720579 -3.412125 -1.475749 20 1 0 9.028101 -3.146773 2.192396 21 1 0 8.012772 -1.716457 3.911103 22 1 0 6.590274 0.028764 4.527697 23 1 0 4.636787 1.265318 4.583017 24 6 0 3.065932 -1.006408 2.894772 25 6 0 1.828329 -1.323965 2.360085 26 1 0 1.503860 -2.355190 2.288139 27 1 0 3.705293 -1.805044 3.249555 28 1 0 2.954438 2.349986 2.630651 29 1 0 0.742993 1.824405 1.678236 30 1 0 -2.068356 -0.263752 0.725776 31 1 0 -1.409648 0.925664 1.875405 32 1 0 -0.816583 0.883115 0.191350 33 8 0 5.175255 2.631533 2.774474 34 1 0 6.093269 2.616656 3.071498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427787 0.000000 3 C 2.398115 1.365216 0.000000 4 C 2.839214 2.444633 1.395998 0.000000 5 C 4.229741 3.692373 2.412060 1.392301 0.000000 6 C 5.074226 4.184784 2.822220 2.437487 1.397208 7 C 6.526203 5.662997 4.301284 3.800024 2.517235 8 C 7.586930 6.583602 5.258634 4.966324 3.763265 9 C 7.880702 6.781179 5.551914 5.464088 4.438530 10 C 9.187708 8.019431 6.839896 6.852706 5.842902 11 C 9.799664 8.597836 7.528307 7.662982 6.781949 12 C 9.256219 8.091765 7.134532 7.330960 6.617742 13 C 7.982742 6.889351 5.935792 6.077566 5.443254 14 C 7.226767 6.159933 5.042441 5.027609 4.226547 15 H 6.298297 5.331725 4.207365 4.080436 3.355362 16 H 7.763274 6.742432 5.936081 6.124673 5.682558 17 N 10.174517 9.015177 8.185536 8.471450 7.869665 18 O 11.317086 10.116485 9.270157 9.573058 8.911412 19 O 9.950357 8.860149 8.162590 8.490181 8.046278 20 H 10.825108 9.593957 8.543223 8.711934 7.818878 21 H 9.833760 8.666565 7.450197 7.420659 6.331399 22 H 8.521115 7.534383 6.203797 5.867067 4.610108 23 H 6.884144 6.140721 4.798200 4.151734 2.849623 24 C 4.808215 3.624357 2.412476 2.777732 2.393393 25 C 3.655040 2.344666 1.397687 2.410755 2.771420 26 H 3.961771 2.539869 2.144073 3.388215 3.854786 27 H 5.752378 4.476083 3.387187 3.860340 3.379253 28 H 4.890364 4.585547 3.393893 2.149804 1.081002 29 H 2.548366 2.734441 2.161308 1.081178 2.139701 30 H 1.087418 2.017288 3.266671 3.900171 5.284136 31 H 1.092630 2.087640 2.685742 2.794275 4.111371 32 H 1.092934 2.088459 2.757353 2.861319 4.203832 33 O 6.994036 6.499145 5.201157 4.192174 2.875166 34 H 7.904073 7.334605 6.010010 5.086738 3.737236 6 7 8 9 10 6 C 0.000000 7 C 1.483295 0.000000 8 C 2.553635 1.380492 0.000000 9 C 3.224423 2.540393 1.429146 0.000000 10 C 4.582449 3.779914 2.456144 1.423577 0.000000 11 C 5.575289 4.976191 3.731326 2.449440 1.373234 12 C 5.558934 5.270584 4.252360 2.824992 2.399034 13 C 4.532451 4.491831 3.773642 2.442936 2.781650 14 C 3.243271 3.122205 2.525564 1.423338 2.420463 15 H 2.618730 2.864402 2.776100 2.168994 3.406795 16 H 4.974655 5.176246 4.658277 3.423861 3.862053 17 N 6.873067 6.673852 5.673724 4.246523 3.698103 18 O 7.832781 7.493275 6.361681 4.974205 4.103915 19 O 7.202966 7.214499 6.384868 4.971977 4.699863 20 H 6.580278 5.903871 4.595160 3.430231 2.139418 21 H 5.037168 4.022223 2.649486 2.163041 1.083901 22 H 3.459498 2.095504 1.086330 2.123302 2.592921 23 H 2.160913 1.081591 2.084049 3.446539 4.529866 24 C 1.404014 2.506477 3.097177 3.385908 4.581159 25 C 2.433636 3.784783 4.471641 4.638217 5.801245 26 H 3.416649 4.654651 5.150870 5.149323 6.147401 27 H 2.153934 2.711109 2.827464 2.933571 3.897890 28 H 2.129924 2.707162 3.992313 4.793721 6.186159 29 H 3.405730 4.655071 5.878889 6.406667 7.815297 30 H 6.043650 7.510457 8.521481 8.749717 10.010602 31 H 5.071532 6.446419 7.621318 8.106361 9.441282 32 H 5.181253 6.599749 7.653197 7.875185 9.215557 33 O 2.861479 2.228234 2.977728 3.790814 4.993999 34 H 3.463134 2.457005 2.793889 3.598260 4.607397 11 12 13 14 15 11 C 0.000000 12 C 1.403590 0.000000 13 C 2.431022 1.403973 0.000000 14 C 2.793572 2.406533 1.373865 0.000000 15 H 3.873363 3.379530 2.117957 1.080103 0.000000 16 H 3.405432 2.150694 1.080665 2.137002 2.445026 17 N 2.446761 1.421535 2.447219 3.703394 4.563344 18 O 2.732068 2.301102 3.572268 4.706794 5.652693 19 O 3.572078 2.301468 2.733225 4.106105 4.747724 20 H 1.080527 2.152915 3.407163 3.873993 4.953696 21 H 2.123595 3.379624 3.865532 3.404973 4.308902 22 H 3.958950 4.770247 4.552276 3.432826 3.811854 23 H 5.814640 6.245207 5.539540 4.175756 3.922473 24 C 5.405809 5.310707 4.349803 3.275368 2.814604 25 C 6.464284 6.166540 5.113582 4.250933 3.644011 26 H 6.671283 6.335930 5.397295 4.738727 4.283750 27 H 4.699864 4.757020 4.032516 3.063625 2.972611 28 H 7.177135 7.063798 5.906168 4.663070 3.803107 29 H 8.614521 8.228455 6.927646 5.914894 4.909922 30 H 10.555436 9.963961 8.717854 8.057214 7.166452 31 H 10.182594 9.762797 8.505298 7.609875 6.679134 32 H 9.772814 9.132938 7.795678 7.094817 6.098135 33 O 6.029004 6.125662 5.206737 3.974379 3.463548 34 H 5.667614 5.920871 5.186708 4.011486 3.744474 16 17 18 19 20 16 H 0.000000 17 N 2.660303 0.000000 18 O 3.899528 1.246006 0.000000 19 O 2.422348 1.245930 2.177408 0.000000 20 H 4.292535 2.663968 2.425362 3.903244 0.000000 21 H 4.945885 4.567853 4.756885 5.654984 2.455738 22 H 5.515028 6.162916 6.679196 7.011324 4.634723 23 H 6.244134 7.660561 8.418932 8.252084 6.668227 24 C 4.745798 6.530045 7.474342 6.823098 6.373535 25 C 5.262235 7.234642 8.241359 7.334347 7.428827 26 H 5.499343 7.280304 8.238082 7.343811 7.566371 27 H 4.588767 5.975375 6.808224 6.405758 5.590180 28 H 6.161478 8.334183 9.361820 8.531152 8.203403 29 H 6.884809 9.333916 10.467650 9.276615 9.675742 30 H 8.439110 10.802266 11.936076 10.515808 11.558293 31 H 8.391955 10.779144 11.899725 10.649305 11.208561 32 H 7.478854 10.007853 11.194327 9.701106 10.824140 33 O 5.677718 7.430117 8.321596 7.814658 6.969365 34 H 5.774784 7.226425 8.014525 7.724752 6.527110 21 22 23 24 25 21 H 0.000000 22 H 2.334413 0.000000 23 H 4.554089 2.312626 0.000000 24 C 5.099836 4.019827 3.237050 0.000000 25 C 6.388039 5.404123 4.419644 1.385062 0.000000 26 H 6.738540 6.047351 5.309404 2.151113 1.083457 27 H 4.358884 3.649605 3.474611 1.082807 2.132038 28 H 6.615305 4.712342 2.796165 3.368615 3.852174 29 H 8.388867 6.747922 4.889986 3.858693 3.399281 30 H 10.671729 9.461080 7.885132 5.622899 4.356509 31 H 9.995342 8.475720 6.633694 4.980244 3.972435 32 H 9.927329 8.625274 7.012280 5.094381 4.070648 33 O 5.314927 3.442452 2.329661 4.206937 5.198038 34 H 4.813034 3.010766 2.496426 4.724679 5.850156 26 27 28 29 30 26 H 0.000000 27 H 2.464403 0.000000 28 H 4.935602 4.267446 0.000000 29 H 4.291843 4.941372 2.464512 0.000000 30 H 4.424457 6.486914 5.973996 3.629223 0.000000 31 H 4.407140 5.958831 4.652346 2.341041 1.780521 32 H 4.501956 6.084914 4.724669 2.351411 1.779846 33 O 6.211526 4.697840 2.243208 4.636608 8.065341 34 H 6.811430 5.028475 3.180837 5.585185 8.967234 31 32 33 34 31 H 0.000000 32 H 1.785939 0.000000 33 O 6.861432 6.755118 0.000000 34 H 7.783563 7.684170 0.964984 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.623293 -2.185565 0.358113 2 8 0 4.431198 -2.153915 -0.427052 3 6 0 3.620807 -1.059563 -0.329725 4 6 0 3.811893 -0.009559 0.570158 5 6 0 2.916990 1.056889 0.588592 6 6 0 1.811787 1.105654 -0.264837 7 6 0 0.931760 2.297523 -0.336699 8 6 0 -0.413084 2.298922 -0.648391 9 6 0 -1.404062 1.300528 -0.396142 10 6 0 -2.704582 1.467971 -0.950385 11 6 0 -3.718465 0.569403 -0.725914 12 6 0 -3.483219 -0.549709 0.087911 13 6 0 -2.220912 -0.738631 0.672746 14 6 0 -1.210996 0.162314 0.436376 15 1 0 -0.254047 0.009248 0.913284 16 1 0 -2.057742 -1.591608 1.315896 17 7 0 -4.526939 -1.483499 0.331727 18 8 0 -5.645322 -1.289581 -0.182223 19 8 0 -4.298587 -2.473293 1.053186 20 1 0 -4.694549 0.712745 -1.166655 21 1 0 -2.894395 2.331988 -1.576713 22 1 0 -0.803756 3.228564 -1.052437 23 1 0 1.456170 3.216330 -0.561700 24 6 0 1.643547 0.041559 -1.165198 25 6 0 2.528494 -1.023329 -1.200971 26 1 0 2.391823 -1.833935 -1.906746 27 1 0 0.813660 0.058299 -1.860524 28 1 0 3.044821 1.861994 1.298542 29 1 0 4.643489 -0.013286 1.261084 30 1 0 6.152101 -3.087485 0.059148 31 1 0 6.249472 -1.312464 0.159529 32 1 0 5.392483 -2.236169 1.425198 33 8 0 1.191838 3.044262 1.746512 34 1 0 0.416519 3.614039 1.672824 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5524442 0.1551226 0.1320793 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1420.0674678841 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.17D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.96D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000449 0.000226 -0.000126 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 20924643. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1325. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1803 747. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1325. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2145 448. Error on total polarization charges = 0.02535 SCF Done: E(RB3LYP) = -935.941527328 A.U. after 12 cycles NFock= 12 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 0.000209177 0.000010945 -0.000459301 2 8 -0.000481426 -0.000044054 0.001088002 3 6 0.000312254 0.000029765 -0.000683777 4 6 -0.000056738 -0.000003178 0.000014554 5 6 0.000043238 -0.000249524 -0.000300237 6 6 -0.000678012 0.001530232 0.000287424 7 6 0.000167154 -0.001452705 -0.000258496 8 6 0.000234363 0.000567523 -0.000279368 9 6 0.000330940 -0.000210759 0.000167810 10 6 -0.000028448 0.000041494 0.000021770 11 6 0.000056599 0.000018077 -0.000045990 12 6 -0.000090800 0.000017858 0.000102810 13 6 -0.000070428 -0.000206937 0.000003421 14 6 0.000030613 -0.000277941 0.000116350 15 1 0.000139796 -0.000019522 0.000012452 16 1 0.000078230 0.000098568 -0.000036134 17 7 0.000008555 -0.000088569 -0.000048203 18 8 -0.000022833 -0.000001891 0.000007830 19 8 -0.000001769 0.000015725 0.000017086 20 1 0.000003111 0.000004959 -0.000006547 21 1 0.000058393 0.000068660 -0.000029029 22 1 0.000074040 0.000098690 -0.000074132 23 1 -0.000027430 -0.000179625 0.000049003 24 6 0.000013512 0.000032716 0.000114992 25 6 0.000044257 -0.000000743 -0.000152654 26 1 0.000045035 -0.000007074 -0.000100393 27 1 -0.000040839 -0.000002570 0.000061763 28 1 -0.000255400 -0.000005436 0.000251162 29 1 -0.000015294 0.000004917 0.000033601 30 1 0.000049462 0.000001602 -0.000146130 31 1 -0.000123282 -0.000092698 0.000040969 32 1 0.000068243 0.000108934 0.000104294 33 8 -0.000146129 0.000411059 0.000372719 34 1 0.000071858 -0.000218496 -0.000247625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001530232 RMS 0.000298862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001802783 RMS 0.000278358 Search for a saddle point. Step number 60 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 27 35 36 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 --- -0.01324 0.00207 0.00287 0.00583 0.00662 Eigenvalues --- 0.00929 0.01274 0.01456 0.01548 0.01644 Eigenvalues --- 0.01744 0.01774 0.01805 0.01861 0.01992 Eigenvalues --- 0.02114 0.02206 0.02288 0.02333 0.02465 Eigenvalues --- 0.02539 0.02602 0.02693 0.02820 0.02923 Eigenvalues --- 0.03069 0.03317 0.03808 0.05406 0.06413 Eigenvalues --- 0.08520 0.08557 0.09684 0.10863 0.10907 Eigenvalues --- 0.11057 0.11250 0.11383 0.11563 0.11785 Eigenvalues --- 0.12158 0.12431 0.12577 0.12758 0.14644 Eigenvalues --- 0.17330 0.17582 0.17695 0.18272 0.18575 Eigenvalues --- 0.19017 0.19194 0.19734 0.19995 0.21880 Eigenvalues --- 0.21984 0.23243 0.24854 0.25665 0.27274 Eigenvalues --- 0.28089 0.31621 0.32101 0.32396 0.32882 Eigenvalues --- 0.33071 0.33829 0.34171 0.34758 0.35200 Eigenvalues --- 0.35335 0.35475 0.35524 0.35592 0.35867 Eigenvalues --- 0.36170 0.36521 0.36630 0.37174 0.38645 Eigenvalues --- 0.39370 0.40328 0.40762 0.42811 0.43698 Eigenvalues --- 0.44123 0.44664 0.46084 0.46293 0.48496 Eigenvalues --- 0.48581 0.51848 0.51880 0.52132 0.64432 Eigenvalues --- 1.92035 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D41 D26 1 0.78871 0.23521 -0.18939 0.17123 -0.15087 D36 D43 D32 D40 D35 1 -0.14716 0.14549 -0.14192 0.13935 0.12646 RFO step: Lambda0=8.420816134D-08 Lambda=-2.54281072D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01566233 RMS(Int)= 0.00005135 Iteration 2 RMS(Cart)= 0.00010237 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69813 -0.00001 0.00000 -0.00007 -0.00007 2.69806 R2 2.05492 0.00000 0.00000 -0.00004 -0.00004 2.05488 R3 2.06477 0.00000 0.00000 0.00007 0.00007 2.06484 R4 2.06535 0.00000 0.00000 -0.00005 -0.00005 2.06530 R5 2.57988 0.00001 0.00000 -0.00025 -0.00025 2.57964 R6 2.63805 -0.00007 0.00000 0.00019 0.00019 2.63825 R7 2.64125 -0.00007 0.00000 0.00005 0.00005 2.64130 R8 2.63107 0.00005 0.00000 -0.00027 -0.00027 2.63080 R9 2.04313 0.00000 0.00000 -0.00006 -0.00006 2.04307 R10 2.64034 0.00006 0.00000 0.00035 0.00035 2.64069 R11 2.04280 -0.00007 0.00000 0.00033 0.00033 2.04313 R12 2.80302 0.00039 0.00000 -0.00069 -0.00069 2.80233 R13 2.65320 0.00003 0.00000 -0.00002 -0.00002 2.65318 R14 2.60875 0.00060 0.00000 0.00020 0.00020 2.60895 R15 2.04391 -0.00009 0.00000 0.00012 0.00012 2.04403 R16 4.21075 0.00004 0.00000 0.00454 0.00454 4.21529 R17 2.70069 0.00028 0.00000 -0.00024 -0.00024 2.70045 R18 2.05287 -0.00000 0.00000 0.00003 0.00003 2.05290 R19 2.69017 0.00002 0.00000 0.00020 0.00020 2.69038 R20 2.68972 -0.00010 0.00000 -0.00017 -0.00017 2.68955 R21 2.59504 0.00001 0.00000 -0.00007 -0.00007 2.59497 R22 2.04828 -0.00000 0.00000 -0.00000 -0.00000 2.04827 R23 2.65240 -0.00008 0.00000 0.00006 0.00006 2.65246 R24 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 R25 2.65312 -0.00008 0.00000 -0.00005 -0.00005 2.65307 R26 2.68631 0.00005 0.00000 -0.00012 -0.00012 2.68619 R27 2.59623 0.00005 0.00000 -0.00002 -0.00002 2.59621 R28 2.04216 0.00000 0.00000 -0.00001 -0.00001 2.04215 R29 2.04110 -0.00012 0.00000 -0.00013 -0.00013 2.04097 R30 2.35461 -0.00002 0.00000 0.00004 0.00004 2.35465 R31 2.35447 -0.00002 0.00000 0.00007 0.00007 2.35454 R32 4.40242 0.00008 0.00000 0.00842 0.00842 4.41084 R33 2.61739 0.00001 0.00000 -0.00007 -0.00007 2.61731 R34 2.04621 -0.00000 0.00000 -0.00003 -0.00003 2.04618 R35 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R36 1.82356 -0.00001 0.00000 -0.00001 -0.00001 1.82354 A1 1.84753 0.00000 0.00000 -0.00015 -0.00015 1.84739 A2 1.93995 0.00001 0.00000 0.00005 0.00005 1.94001 A3 1.94080 0.00000 0.00000 -0.00005 -0.00005 1.94075 A4 1.91145 -0.00001 0.00000 -0.00003 -0.00003 1.91142 A5 1.90999 -0.00000 0.00000 0.00011 0.00011 1.91010 A6 1.91291 -0.00001 0.00000 0.00006 0.00006 1.91296 A7 2.06482 -0.00001 0.00000 0.00016 0.00016 2.06499 A8 2.17441 0.00003 0.00000 0.00017 0.00017 2.17459 A9 2.02667 0.00002 0.00000 -0.00019 -0.00020 2.02648 A10 2.08208 -0.00005 0.00000 0.00003 0.00003 2.08211 A11 2.09056 0.00002 0.00000 -0.00020 -0.00020 2.09036 A12 2.11138 -0.00001 0.00000 0.00011 0.00011 2.11149 A13 2.08123 -0.00001 0.00000 0.00008 0.00008 2.08131 A14 2.12594 0.00009 0.00000 0.00027 0.00027 2.12621 A15 2.09805 -0.00017 0.00000 -0.00038 -0.00038 2.09767 A16 2.05861 0.00008 0.00000 0.00007 0.00007 2.05868 A17 2.12579 0.00068 0.00000 -0.00132 -0.00132 2.12447 A18 2.04883 -0.00020 0.00000 -0.00021 -0.00021 2.04862 A19 2.10230 -0.00047 0.00000 0.00143 0.00143 2.10373 A20 2.20151 0.00140 0.00000 0.00205 0.00205 2.20356 A21 1.98779 -0.00049 0.00000 -0.00050 -0.00050 1.98729 A22 1.72616 -0.00065 0.00000 -0.00260 -0.00260 1.72356 A23 2.00921 -0.00077 0.00000 -0.00005 -0.00005 2.00915 A24 1.90123 -0.00004 0.00000 -0.00275 -0.00275 1.89848 A25 2.25873 0.00180 0.00000 0.00122 0.00121 2.25994 A26 2.02104 -0.00090 0.00000 -0.00109 -0.00109 2.01995 A27 1.99776 -0.00087 0.00000 -0.00086 -0.00087 1.99690 A28 2.07439 -0.00044 0.00000 -0.00045 -0.00044 2.07395 A29 2.17467 0.00058 0.00000 0.00045 0.00045 2.17512 A30 2.03275 -0.00014 0.00000 -0.00012 -0.00013 2.03262 A31 2.13399 0.00009 0.00000 0.00015 0.00015 2.13414 A32 2.06999 -0.00004 0.00000 -0.00008 -0.00008 2.06991 A33 2.07918 -0.00005 0.00000 -0.00006 -0.00006 2.07912 A34 2.08605 -0.00002 0.00000 -0.00004 -0.00004 2.08601 A35 2.11002 0.00001 0.00000 0.00000 0.00000 2.11003 A36 2.08711 0.00001 0.00000 0.00003 0.00003 2.08714 A37 2.09383 -0.00002 0.00000 -0.00007 -0.00007 2.09375 A38 2.09456 0.00002 0.00000 0.00007 0.00007 2.09463 A39 2.09474 -0.00000 0.00000 -0.00001 -0.00000 2.09473 A40 2.09556 -0.00000 0.00000 0.00011 0.00011 2.09566 A41 2.08275 0.00000 0.00000 -0.00001 -0.00001 2.08273 A42 2.10483 0.00000 0.00000 -0.00008 -0.00008 2.10475 A43 2.12390 0.00008 0.00000 0.00010 0.00009 2.12399 A44 2.08491 -0.00004 0.00000 0.00028 0.00029 2.08519 A45 2.07416 -0.00004 0.00000 -0.00038 -0.00038 2.07378 A46 2.07835 -0.00000 0.00000 -0.00006 -0.00006 2.07829 A47 2.07899 -0.00002 0.00000 0.00008 0.00008 2.07907 A48 2.12585 0.00002 0.00000 -0.00002 -0.00002 2.12583 A49 2.12081 0.00012 0.00000 0.00003 0.00003 2.12084 A50 2.08509 -0.00005 0.00000 0.00015 0.00015 2.08523 A51 2.07714 -0.00007 0.00000 -0.00017 -0.00017 2.07697 A52 2.09805 0.00001 0.00000 0.00007 0.00007 2.09812 A53 2.07744 -0.00001 0.00000 -0.00008 -0.00008 2.07735 A54 2.10766 -0.00001 0.00000 0.00001 0.00001 2.10768 A55 1.60351 -0.00007 0.00000 -0.00019 -0.00019 1.60331 A56 1.54269 -0.00003 0.00000 -0.00148 -0.00148 1.54121 D1 -3.05244 -0.00031 0.00000 -0.01742 -0.01742 -3.06986 D2 -0.97837 -0.00031 0.00000 -0.01752 -0.01752 -0.99588 D3 1.15798 -0.00031 0.00000 -0.01744 -0.01744 1.14054 D4 -0.09962 0.00040 0.00000 0.01689 0.01689 -0.08273 D5 3.04879 0.00034 0.00000 0.01545 0.01545 3.06424 D6 -3.13535 -0.00004 0.00000 -0.00036 -0.00036 -3.13571 D7 -0.00084 0.00001 0.00000 -0.00031 -0.00031 -0.00115 D8 -0.00078 0.00003 0.00000 0.00113 0.00113 0.00034 D9 3.13373 0.00008 0.00000 0.00117 0.00117 3.13490 D10 3.13013 0.00006 0.00000 0.00074 0.00074 3.13087 D11 -0.02073 0.00009 0.00000 0.00071 0.00071 -0.02003 D12 -0.00503 -0.00001 0.00000 -0.00062 -0.00062 -0.00565 D13 3.12730 0.00002 0.00000 -0.00066 -0.00066 3.12664 D14 0.01196 0.00000 0.00000 -0.00047 -0.00047 0.01149 D15 3.11596 0.00012 0.00000 -0.00171 -0.00171 3.11425 D16 -3.12267 -0.00004 0.00000 -0.00052 -0.00052 -3.12319 D17 -0.01867 0.00007 0.00000 -0.00176 -0.00176 -0.02043 D18 -3.03855 -0.00014 0.00000 0.00008 0.00008 -3.03847 D19 -0.01663 -0.00006 0.00000 -0.00067 -0.00067 -0.01730 D20 0.13982 -0.00024 0.00000 0.00129 0.00129 0.14112 D21 -3.12145 -0.00017 0.00000 0.00055 0.00055 -3.12090 D22 -2.62785 -0.00008 0.00000 -0.01348 -0.01348 -2.64132 D23 0.96853 -0.00017 0.00000 -0.01718 -0.01718 0.95135 D24 -0.50901 0.00013 0.00000 -0.01848 -0.01848 -0.52748 D25 0.63703 -0.00018 0.00000 -0.01259 -0.01259 0.62444 D26 -2.04978 -0.00027 0.00000 -0.01629 -0.01629 -2.06607 D27 2.75587 0.00003 0.00000 -0.01759 -0.01759 2.73828 D28 0.01064 0.00009 0.00000 0.00119 0.00119 0.01183 D29 -3.11260 0.00000 0.00000 0.00080 0.00080 -3.11180 D30 3.03425 0.00025 0.00000 0.00025 0.00025 3.03451 D31 -0.08899 0.00016 0.00000 -0.00014 -0.00014 -0.08913 D32 0.54684 -0.00047 0.00000 0.00729 0.00729 0.55412 D33 -2.71639 -0.00026 0.00000 -0.00058 -0.00058 -2.71697 D34 -3.05434 -0.00030 0.00000 0.01094 0.01094 -3.04340 D35 -0.03439 -0.00009 0.00000 0.00307 0.00307 -0.03131 D36 -1.49412 -0.00053 0.00000 0.01224 0.01224 -1.48189 D37 1.52583 -0.00033 0.00000 0.00437 0.00437 1.53020 D38 -2.86452 -0.00036 0.00000 -0.00310 -0.00311 -2.86762 D39 -0.53942 0.00088 0.00000 -0.00375 -0.00374 -0.54316 D40 -3.01912 0.00000 0.00000 -0.01387 -0.01388 -3.03300 D41 0.18088 -0.00011 0.00000 -0.01143 -0.01143 0.16945 D42 0.24278 -0.00020 0.00000 -0.00608 -0.00608 0.23670 D43 -2.84040 -0.00031 0.00000 -0.00363 -0.00363 -2.84404 D44 -3.11326 -0.00016 0.00000 0.00709 0.00709 -3.10617 D45 0.03666 -0.00015 0.00000 0.00513 0.00513 0.04179 D46 -0.02538 -0.00003 0.00000 0.00487 0.00487 -0.02051 D47 3.12455 -0.00003 0.00000 0.00291 0.00291 3.12745 D48 3.10354 0.00014 0.00000 -0.00823 -0.00823 3.09530 D49 -0.01558 0.00013 0.00000 -0.00808 -0.00808 -0.02366 D50 0.01909 0.00004 0.00000 -0.00583 -0.00583 0.01326 D51 -3.10002 0.00003 0.00000 -0.00568 -0.00568 -3.10570 D52 0.01254 -0.00002 0.00000 -0.00037 -0.00037 0.01217 D53 -3.12981 0.00001 0.00000 -0.00177 -0.00177 -3.13159 D54 -3.13743 -0.00002 0.00000 0.00160 0.00160 -3.13583 D55 0.00340 0.00001 0.00000 0.00020 0.00020 0.00360 D56 0.00753 0.00005 0.00000 -0.00343 -0.00343 0.00409 D57 3.13702 0.00004 0.00000 -0.00376 -0.00376 3.13326 D58 -3.13332 0.00003 0.00000 -0.00204 -0.00204 -3.13536 D59 -0.00382 0.00001 0.00000 -0.00237 -0.00237 -0.00619 D60 -0.01356 -0.00004 0.00000 0.00248 0.00248 -0.01108 D61 3.11712 -0.00009 0.00000 0.00342 0.00342 3.12054 D62 3.14013 -0.00002 0.00000 0.00280 0.00280 -3.14025 D63 -0.01237 -0.00007 0.00000 0.00375 0.00375 -0.00863 D64 -0.00392 0.00002 0.00000 0.00888 0.00888 0.00497 D65 3.13757 0.00002 0.00000 0.00935 0.00935 -3.13627 D66 3.12557 0.00001 0.00000 0.00856 0.00856 3.13413 D67 -0.01613 0.00000 0.00000 0.00902 0.00902 -0.00710 D68 -0.00032 -0.00001 0.00000 0.00230 0.00230 0.00198 D69 3.11892 -0.00000 0.00000 0.00216 0.00216 3.12109 D70 -3.13087 0.00004 0.00000 0.00135 0.00135 -3.12952 D71 -0.01162 0.00004 0.00000 0.00121 0.00121 -0.01041 D72 1.69676 -0.00010 0.00000 0.00268 0.00268 1.69944 D73 -0.00006 -0.00006 0.00000 -0.00056 -0.00056 -0.00062 D74 -3.13222 -0.00009 0.00000 -0.00052 -0.00052 -3.13274 D75 3.12326 0.00003 0.00000 -0.00017 -0.00017 3.12310 D76 -0.00890 0.00000 0.00000 -0.00013 -0.00013 -0.00903 Item Value Threshold Converged? Maximum Force 0.001803 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.059101 0.001800 NO RMS Displacement 0.015653 0.001200 NO Predicted change in Energy=-1.272987D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181491 0.289049 1.030526 2 8 0 -0.231199 -0.710170 1.400634 3 6 0 0.964022 -0.305712 1.921516 4 6 0 1.369522 1.025388 2.034814 5 6 0 2.616446 1.324349 2.576953 6 6 0 3.492958 0.323705 3.004909 7 6 0 4.763591 0.644597 3.698887 8 6 0 5.918088 -0.112248 3.679674 9 6 0 6.439037 -0.948884 2.644908 10 6 0 7.592211 -1.738581 2.915920 11 6 0 8.175809 -2.535718 1.962158 12 6 0 7.636221 -2.572406 0.666914 13 6 0 6.510849 -1.793583 0.353809 14 6 0 5.929292 -1.005561 1.317286 15 1 0 5.076083 -0.399982 1.049363 16 1 0 6.115670 -1.814591 -0.651784 17 7 0 8.238017 -3.386080 -0.331265 18 8 0 9.240978 -4.064045 -0.036280 19 8 0 7.748729 -3.401696 -1.477036 20 1 0 9.045535 -3.133183 2.194863 21 1 0 8.017393 -1.710985 3.912564 22 1 0 6.586410 0.025325 4.524994 23 1 0 4.639176 1.270117 4.572511 24 6 0 3.060367 -1.006860 2.887931 25 6 0 1.820459 -1.320980 2.356665 26 1 0 1.495604 -2.351712 2.279610 27 1 0 3.701034 -1.807846 3.234923 28 1 0 2.947785 2.351278 2.644619 29 1 0 0.731392 1.831854 1.701226 30 1 0 -2.071957 -0.250013 0.716021 31 1 0 -1.425588 0.934215 1.877932 32 1 0 -0.812496 0.897312 0.200883 33 8 0 5.182350 2.617211 2.745384 34 1 0 6.100031 2.601925 3.043390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427751 0.000000 3 C 2.398089 1.365085 0.000000 4 C 2.838742 2.444720 1.396100 0.000000 5 C 4.229374 3.692164 2.411888 1.392160 0.000000 6 C 5.074432 4.184727 2.822308 2.437708 1.397393 7 C 6.526144 5.662622 4.301030 3.799190 2.516154 8 C 7.588349 6.585231 5.260353 4.968826 3.765720 9 C 7.887404 6.789496 5.559924 5.474481 4.447967 10 C 9.200209 8.034891 6.853819 6.865692 5.852750 11 C 9.818672 8.621237 7.548805 7.681946 6.795926 12 C 9.277509 8.118040 7.157525 7.354372 6.635593 13 C 7.997962 6.908317 5.953046 6.099641 5.461707 14 C 7.233358 6.168132 5.050622 5.042926 4.241485 15 H 6.295423 5.327932 4.204591 4.091624 3.369966 16 H 7.778433 6.761281 5.952988 6.148920 5.702829 17 N 10.202362 9.049177 8.214298 8.499153 7.889737 18 O 11.345279 10.150633 9.298711 9.599561 8.930185 19 O 9.982900 8.899694 8.195579 8.522115 8.069118 20 H 10.847092 9.620790 8.566222 8.731581 7.832546 21 H 9.845087 8.680478 7.462513 7.430199 6.337771 22 H 8.521804 7.535408 6.204751 5.866604 4.609007 23 H 6.883917 6.140268 4.797684 4.146134 2.841941 24 C 4.808605 3.624153 2.412514 2.777912 2.393389 25 C 3.655480 2.344437 1.397714 2.410887 2.771261 26 H 3.962407 2.539510 2.144044 3.388308 3.854624 27 H 5.752858 4.475708 3.387134 3.860495 3.379335 28 H 4.889683 4.585401 3.393787 2.149595 1.081178 29 H 2.547391 2.734743 2.161442 1.081147 2.139600 30 H 1.087397 2.017133 3.267030 3.899954 5.284203 31 H 1.092667 2.087673 2.692500 2.800994 4.120543 32 H 1.092908 2.088373 2.750247 2.853228 4.193532 33 O 6.989960 6.495100 5.197743 4.192429 2.878146 34 H 7.900733 7.331651 6.007624 5.087279 3.739670 6 7 8 9 10 6 C 0.000000 7 C 1.482932 0.000000 8 C 2.554725 1.380596 0.000000 9 C 3.229314 2.541097 1.429017 0.000000 10 C 4.589643 3.780697 2.455803 1.423685 0.000000 11 C 5.585045 4.977335 3.731002 2.449605 1.373199 12 C 5.569588 5.271999 4.252186 2.825161 2.399006 13 C 4.540805 4.493015 3.773544 2.442910 2.781507 14 C 3.248191 3.123124 2.525671 1.423248 2.420382 15 H 2.618047 2.865096 2.776742 2.169032 3.406873 16 H 4.982202 5.177264 4.658169 3.423769 3.861925 17 N 6.885358 6.675337 5.673419 4.246629 3.698044 18 O 7.844802 7.494650 6.361337 4.974321 4.103864 19 O 7.216511 7.216212 6.384620 4.972122 4.699841 20 H 6.590703 5.904977 4.594740 3.430384 2.139389 21 H 5.043244 4.022642 2.649015 2.163089 1.083900 22 H 3.459644 2.094903 1.086346 2.122622 2.590776 23 H 2.160298 1.081653 2.084156 3.446610 4.529567 24 C 1.404002 2.507176 3.097379 3.387895 4.590622 25 C 2.433611 3.785113 4.472354 4.642500 5.813801 26 H 3.416627 4.655314 5.151091 5.151591 6.160311 27 H 2.154000 2.712705 2.826338 2.929606 3.904846 28 H 2.130275 2.705807 3.995372 4.804156 6.194453 29 H 3.405928 4.653908 5.881803 6.418742 7.829069 30 H 6.044537 7.511493 8.523088 8.754772 10.022551 31 H 5.082803 6.457994 7.633540 8.123216 9.462661 32 H 5.169962 6.587309 7.643425 7.871875 9.217291 33 O 2.860344 2.230635 2.977273 3.782380 4.980908 34 H 3.462455 2.459041 2.793688 3.589145 4.591606 11 12 13 14 15 11 C 0.000000 12 C 1.403624 0.000000 13 C 2.430976 1.403945 0.000000 14 C 2.793578 2.406573 1.373854 0.000000 15 H 3.873353 3.379349 2.117657 1.080034 0.000000 16 H 3.405421 2.150656 1.080659 2.136938 2.444537 17 N 2.446789 1.421473 2.447138 3.703350 4.562975 18 O 2.732055 2.301024 3.572222 4.706775 5.652462 19 O 3.572166 2.301499 2.733197 4.106099 4.747211 20 H 1.080527 2.152967 3.407146 3.874002 4.953696 21 H 2.123526 3.379583 3.865389 3.404887 4.309054 22 H 3.956420 4.768133 4.551145 3.432772 3.813395 23 H 5.814301 6.245075 5.539573 4.176075 3.923352 24 C 5.418691 5.321869 4.352762 3.270727 2.794950 25 C 6.482415 6.184207 5.121967 4.249977 3.627170 26 H 6.690274 6.352690 5.401194 4.732417 4.259411 27 H 4.708858 4.760769 4.024436 3.047315 2.941006 28 H 7.188930 7.080637 5.926475 4.681833 3.826739 29 H 8.634994 8.254936 6.954240 5.934349 4.927714 30 H 10.573269 9.982216 8.728021 8.059302 7.157380 31 H 10.209523 9.791800 8.529412 7.627012 6.688673 32 H 9.781483 9.145323 7.803568 7.093587 6.089191 33 O 6.010567 6.105215 5.190342 3.965081 3.462836 34 H 5.645643 5.897561 5.169440 4.002817 3.746473 16 17 18 19 20 16 H 0.000000 17 N 2.660200 0.000000 18 O 3.899543 1.246027 0.000000 19 O 2.422153 1.245968 2.177451 0.000000 20 H 4.292574 2.664088 2.425428 3.903415 0.000000 21 H 4.945761 4.567789 4.756828 5.654950 2.455650 22 H 5.514156 6.160255 6.676443 7.008553 4.631736 23 H 6.244095 7.660212 8.418481 8.251799 6.667703 24 C 4.745196 6.544614 7.489816 6.838780 6.389353 25 C 5.267187 7.257731 8.265271 7.360097 7.450637 26 H 5.497870 7.303884 8.263549 7.369967 7.590740 27 H 4.575697 5.982703 6.817784 6.413014 5.603743 28 H 6.185163 8.352228 9.378053 8.551831 8.213656 29 H 6.915466 9.365216 10.497314 9.313131 9.696404 30 H 8.447250 10.827155 11.962244 10.544595 11.580081 31 H 8.415817 10.813453 11.934088 10.687564 11.237820 32 H 7.488721 10.027084 11.213547 9.725814 10.835202 33 O 5.661511 7.405564 8.297548 7.787322 6.949410 34 H 5.758487 7.198297 7.986556 7.693889 6.502880 21 22 23 24 25 21 H 0.000000 22 H 2.331856 0.000000 23 H 4.553554 2.311599 0.000000 24 C 5.110555 4.022234 3.242696 0.000000 25 C 6.401165 5.406337 4.423678 1.385022 0.000000 26 H 6.753576 6.050484 5.315739 2.151084 1.083456 27 H 4.370302 3.653793 3.484697 1.082791 2.131886 28 H 6.618957 4.710144 2.783250 3.368822 3.852176 29 H 8.398067 6.746736 4.881660 3.858845 3.399415 30 H 10.683974 9.463160 7.888131 5.624122 4.357703 31 H 10.015323 8.486762 6.644919 4.991158 3.981446 32 H 9.927070 8.614064 6.997916 5.083813 4.062100 33 O 5.304061 3.443293 2.334115 4.202026 5.192568 34 H 4.799263 3.011740 2.499204 4.720917 5.845983 26 27 28 29 30 26 H 0.000000 27 H 2.464210 0.000000 28 H 4.935603 4.267805 0.000000 29 H 4.291943 4.941499 2.464182 0.000000 30 H 4.425996 6.488384 5.973610 3.628162 0.000000 31 H 4.414978 5.970140 4.660715 2.342977 1.780513 32 H 4.494951 6.074144 4.714400 2.346909 1.779878 33 O 6.204775 4.692023 2.252588 4.638758 8.060040 34 H 6.806073 5.023739 3.187240 5.587191 8.962789 31 32 33 34 31 H 0.000000 32 H 1.785984 0.000000 33 O 6.873848 6.735778 0.000000 34 H 7.795800 7.666067 0.964977 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.638934 -2.172464 0.364718 2 8 0 4.452908 -2.140436 -0.429503 3 6 0 3.636662 -1.050747 -0.330614 4 6 0 3.826354 0.003031 0.565301 5 6 0 2.925305 1.064080 0.585180 6 6 0 1.815508 1.104306 -0.263019 7 6 0 0.929647 2.291546 -0.332266 8 6 0 -0.413675 2.290435 -0.650907 9 6 0 -1.405287 1.291496 -0.404096 10 6 0 -2.707646 1.466941 -0.951783 11 6 0 -3.724918 0.572737 -0.725441 12 6 0 -3.491328 -0.550303 0.083495 13 6 0 -2.225967 -0.749569 0.658139 14 6 0 -1.212406 0.146517 0.418979 15 1 0 -0.252582 -0.016097 0.886706 16 1 0 -2.062939 -1.607188 1.295113 17 7 0 -4.539666 -1.477290 0.333024 18 8 0 -5.658017 -1.279042 -0.179396 19 8 0 -4.315540 -2.465377 1.058207 20 1 0 -4.702747 0.723142 -1.159916 21 1 0 -2.896608 2.334785 -1.573056 22 1 0 -0.804515 3.222086 -1.050178 23 1 0 1.451243 3.214890 -0.545214 24 6 0 1.649685 0.037257 -1.160311 25 6 0 2.540347 -1.022767 -1.197168 26 1 0 2.405155 -1.835952 -1.900255 27 1 0 0.816867 0.047493 -1.852226 28 1 0 3.051437 1.871229 1.293381 29 1 0 4.661534 0.006274 1.251845 30 1 0 6.165253 -3.079140 0.076000 31 1 0 6.271086 -1.303984 0.164598 32 1 0 5.399907 -2.214295 1.430346 33 8 0 1.169808 3.016961 1.763403 34 1 0 0.394008 3.585945 1.688750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5564228 0.1542702 0.1317087 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1419.6205401687 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.00D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.38D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000576 0.000332 -0.000420 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 20988075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1359 508. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2130. Iteration 1 A^-1*A deviation from orthogonality is 8.81D-15 for 1828 1800. Error on total polarization charges = 0.02536 SCF Done: E(RB3LYP) = -935.941565095 A.U. after 12 cycles NFock= 12 Conv=0.68D-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 0.000175664 0.000006312 -0.000381735 2 8 -0.000412859 -0.000029047 0.000908938 3 6 0.000270711 0.000020361 -0.000573982 4 6 -0.000045921 -0.000033319 -0.000000233 5 6 0.000139225 -0.000195720 -0.000376993 6 6 -0.000698748 0.001487806 0.000390510 7 6 0.000074996 -0.001437866 -0.000435450 8 6 0.000213164 0.000667526 -0.000202382 9 6 0.000339766 -0.000288468 0.000220065 10 6 -0.000049097 0.000041729 0.000024262 11 6 0.000034400 -0.000005634 -0.000054689 12 6 -0.000089823 0.000006024 0.000113123 13 6 -0.000077166 -0.000202657 0.000020204 14 6 0.000040724 -0.000272555 0.000019931 15 1 0.000172375 0.000016426 -0.000030058 16 1 0.000087769 0.000111026 -0.000038751 17 7 0.000001455 -0.000119635 -0.000044291 18 8 -0.000006284 0.000018047 -0.000003239 19 8 -0.000029877 -0.000027487 0.000040698 20 1 0.000006928 0.000014048 -0.000008732 21 1 0.000072729 0.000090870 -0.000037332 22 1 0.000091382 0.000113685 -0.000097151 23 1 0.000005602 -0.000182996 0.000050343 24 6 -0.000003945 0.000042797 0.000134991 25 6 0.000030397 -0.000005427 -0.000127080 26 1 0.000046212 -0.000005734 -0.000102106 27 1 -0.000039119 -0.000001043 0.000079051 28 1 -0.000255537 -0.000088424 0.000263789 29 1 -0.000013819 0.000012881 0.000028437 30 1 0.000035800 0.000004560 -0.000112662 31 1 -0.000098212 -0.000069638 0.000031411 32 1 0.000052084 0.000085552 0.000085158 33 8 -0.000163217 0.000448703 0.000492833 34 1 0.000092241 -0.000222704 -0.000276878 ------------------------------------------------------------------- Cartesian Forces: Max 0.001487806 RMS 0.000294362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001835799 RMS 0.000277650 Search for a saddle point. Step number 61 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 27 35 36 39 40 41 42 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 --- -0.01376 0.00228 0.00322 0.00416 0.00658 Eigenvalues --- 0.00899 0.01274 0.01466 0.01546 0.01667 Eigenvalues --- 0.01744 0.01775 0.01814 0.01891 0.01995 Eigenvalues --- 0.02121 0.02207 0.02285 0.02333 0.02465 Eigenvalues --- 0.02539 0.02601 0.02691 0.02819 0.02918 Eigenvalues --- 0.03066 0.03311 0.03807 0.05031 0.06429 Eigenvalues --- 0.08520 0.08557 0.09684 0.10862 0.10906 Eigenvalues --- 0.11058 0.11250 0.11386 0.11563 0.11785 Eigenvalues --- 0.12121 0.12430 0.12578 0.12758 0.14632 Eigenvalues --- 0.17331 0.17579 0.17696 0.18272 0.18573 Eigenvalues --- 0.19006 0.19181 0.19728 0.19995 0.21880 Eigenvalues --- 0.21984 0.23239 0.24856 0.25654 0.27281 Eigenvalues --- 0.28097 0.31620 0.32101 0.32400 0.32882 Eigenvalues --- 0.33072 0.33827 0.34171 0.34755 0.35200 Eigenvalues --- 0.35335 0.35475 0.35523 0.35592 0.35867 Eigenvalues --- 0.36168 0.36521 0.36621 0.37175 0.38648 Eigenvalues --- 0.39373 0.40329 0.40762 0.42810 0.43698 Eigenvalues --- 0.44123 0.44651 0.46081 0.46274 0.48496 Eigenvalues --- 0.48580 0.51847 0.51880 0.52132 0.64432 Eigenvalues --- 1.87896 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D26 D41 1 0.79803 0.24983 -0.18896 -0.15382 0.14811 D32 D36 D43 D33 D35 1 -0.14199 -0.13922 0.13101 -0.12528 0.12522 RFO step: Lambda0=1.101668262D-06 Lambda=-3.51083034D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01731977 RMS(Int)= 0.00014214 Iteration 2 RMS(Cart)= 0.00019362 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69806 0.00000 0.00000 -0.00008 -0.00008 2.69798 R2 2.05488 0.00000 0.00000 -0.00002 -0.00002 2.05486 R3 2.06484 0.00000 0.00000 0.00009 0.00009 2.06493 R4 2.06530 0.00000 0.00000 -0.00004 -0.00004 2.06525 R5 2.57964 0.00002 0.00000 0.00000 0.00000 2.57964 R6 2.63825 -0.00007 0.00000 -0.00004 -0.00004 2.63820 R7 2.64130 -0.00007 0.00000 0.00011 0.00011 2.64141 R8 2.63080 0.00005 0.00000 0.00011 0.00011 2.63091 R9 2.04307 0.00001 0.00000 -0.00002 -0.00002 2.04305 R10 2.64069 -0.00002 0.00000 -0.00039 -0.00039 2.64030 R11 2.04313 -0.00015 0.00000 -0.00012 -0.00012 2.04301 R12 2.80233 0.00034 0.00000 0.00024 0.00024 2.80257 R13 2.65318 0.00004 0.00000 0.00000 0.00000 2.65318 R14 2.60895 0.00058 0.00000 0.00035 0.00035 2.60930 R15 2.04403 -0.00007 0.00000 0.00015 0.00015 2.04418 R16 4.21529 0.00008 0.00000 -0.00287 -0.00287 4.21242 R17 2.70045 0.00037 0.00000 0.00003 0.00003 2.70049 R18 2.05290 -0.00000 0.00000 -0.00000 -0.00000 2.05289 R19 2.69038 0.00001 0.00000 0.00023 0.00023 2.69061 R20 2.68955 0.00001 0.00000 0.00037 0.00037 2.68992 R21 2.59497 0.00002 0.00000 -0.00007 -0.00007 2.59490 R22 2.04827 -0.00000 0.00000 0.00000 0.00000 2.04828 R23 2.65246 -0.00010 0.00000 0.00001 0.00001 2.65248 R24 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 R25 2.65307 -0.00007 0.00000 0.00000 0.00001 2.65308 R26 2.68619 0.00006 0.00000 -0.00021 -0.00021 2.68598 R27 2.59621 0.00004 0.00000 -0.00006 -0.00006 2.59615 R28 2.04215 0.00000 0.00000 -0.00001 -0.00001 2.04214 R29 2.04097 -0.00012 0.00000 -0.00016 -0.00016 2.04081 R30 2.35465 -0.00002 0.00000 0.00010 0.00010 2.35475 R31 2.35454 -0.00002 0.00000 0.00011 0.00011 2.35465 R32 4.41084 0.00001 0.00000 0.00123 0.00123 4.41206 R33 2.61731 0.00002 0.00000 -0.00001 -0.00001 2.61731 R34 2.04618 0.00000 0.00000 0.00009 0.00009 2.04627 R35 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R36 1.82354 0.00000 0.00000 -0.00010 -0.00010 1.82344 A1 1.84739 0.00001 0.00000 -0.00007 -0.00007 1.84731 A2 1.94001 0.00001 0.00000 0.00004 0.00004 1.94005 A3 1.94075 0.00000 0.00000 0.00001 0.00001 1.94075 A4 1.91142 -0.00001 0.00000 -0.00006 -0.00006 1.91136 A5 1.91010 -0.00000 0.00000 0.00008 0.00008 1.91018 A6 1.91296 -0.00001 0.00000 -0.00000 -0.00000 1.91296 A7 2.06499 -0.00002 0.00000 0.00000 0.00000 2.06499 A8 2.17459 0.00002 0.00000 0.00011 0.00011 2.17470 A9 2.02648 0.00004 0.00000 -0.00014 -0.00014 2.02633 A10 2.08211 -0.00006 0.00000 0.00004 0.00004 2.08214 A11 2.09036 0.00004 0.00000 -0.00002 -0.00002 2.09034 A12 2.11149 -0.00001 0.00000 0.00010 0.00010 2.11159 A13 2.08131 -0.00002 0.00000 -0.00008 -0.00008 2.08123 A14 2.12621 0.00009 0.00000 -0.00011 -0.00011 2.12611 A15 2.09767 -0.00014 0.00000 0.00036 0.00036 2.09803 A16 2.05868 0.00005 0.00000 -0.00029 -0.00029 2.05839 A17 2.12447 0.00065 0.00000 0.00060 0.00060 2.12508 A18 2.04862 -0.00019 0.00000 0.00029 0.00029 2.04891 A19 2.10373 -0.00045 0.00000 -0.00072 -0.00072 2.10301 A20 2.20356 0.00134 0.00000 -0.00133 -0.00133 2.20223 A21 1.98729 -0.00044 0.00000 0.00078 0.00078 1.98806 A22 1.72356 -0.00056 0.00000 0.00202 0.00202 1.72558 A23 2.00915 -0.00078 0.00000 0.00048 0.00048 2.00963 A24 1.89848 -0.00002 0.00000 -0.00302 -0.00302 1.89547 A25 2.25994 0.00184 0.00000 0.00030 0.00030 2.26024 A26 2.01995 -0.00091 0.00000 -0.00016 -0.00016 2.01978 A27 1.99690 -0.00090 0.00000 -0.00059 -0.00059 1.99630 A28 2.07395 -0.00047 0.00000 -0.00076 -0.00076 2.07319 A29 2.17512 0.00065 0.00000 0.00115 0.00115 2.17628 A30 2.03262 -0.00017 0.00000 -0.00041 -0.00042 2.03221 A31 2.13414 0.00011 0.00000 0.00039 0.00039 2.13453 A32 2.06991 -0.00005 0.00000 -0.00022 -0.00022 2.06969 A33 2.07912 -0.00006 0.00000 -0.00016 -0.00016 2.07896 A34 2.08601 -0.00001 0.00000 -0.00001 -0.00001 2.08600 A35 2.11003 0.00001 0.00000 -0.00004 -0.00004 2.10999 A36 2.08714 -0.00000 0.00000 0.00004 0.00004 2.08719 A37 2.09375 -0.00002 0.00000 -0.00023 -0.00023 2.09352 A38 2.09463 0.00002 0.00000 0.00016 0.00016 2.09480 A39 2.09473 0.00000 0.00000 0.00007 0.00007 2.09480 A40 2.09566 0.00001 0.00000 0.00034 0.00034 2.09600 A41 2.08273 -0.00000 0.00000 -0.00011 -0.00011 2.08262 A42 2.10475 -0.00001 0.00000 -0.00021 -0.00021 2.10453 A43 2.12399 0.00008 0.00000 0.00001 0.00000 2.12400 A44 2.08519 -0.00001 0.00000 0.00085 0.00085 2.08604 A45 2.07378 -0.00007 0.00000 -0.00084 -0.00084 2.07294 A46 2.07829 0.00001 0.00000 0.00002 0.00002 2.07831 A47 2.07907 -0.00002 0.00000 0.00005 0.00005 2.07911 A48 2.12583 0.00002 0.00000 -0.00007 -0.00007 2.12576 A49 2.12084 0.00012 0.00000 -0.00017 -0.00017 2.12067 A50 2.08523 -0.00005 0.00000 -0.00006 -0.00006 2.08518 A51 2.07697 -0.00007 0.00000 0.00024 0.00024 2.07721 A52 2.09812 -0.00000 0.00000 -0.00003 -0.00003 2.09808 A53 2.07735 0.00000 0.00000 -0.00001 -0.00001 2.07734 A54 2.10768 -0.00000 0.00000 0.00005 0.00005 2.10773 A55 1.60331 -0.00006 0.00000 -0.00363 -0.00365 1.59966 A56 1.54121 -0.00002 0.00000 0.01388 0.01390 1.55511 D1 -3.06986 -0.00025 0.00000 -0.01688 -0.01688 -3.08674 D2 -0.99588 -0.00024 0.00000 -0.01698 -0.01698 -1.01286 D3 1.14054 -0.00025 0.00000 -0.01694 -0.01694 1.12360 D4 -0.08273 0.00035 0.00000 0.01616 0.01616 -0.06657 D5 3.06424 0.00028 0.00000 0.01491 0.01491 3.07915 D6 -3.13571 -0.00004 0.00000 -0.00061 -0.00061 -3.13633 D7 -0.00115 0.00001 0.00000 -0.00076 -0.00076 -0.00192 D8 0.00034 0.00003 0.00000 0.00068 0.00068 0.00103 D9 3.13490 0.00008 0.00000 0.00053 0.00053 3.13543 D10 3.13087 0.00006 0.00000 0.00067 0.00067 3.13154 D11 -0.02003 0.00009 0.00000 0.00135 0.00135 -0.01868 D12 -0.00565 -0.00000 0.00000 -0.00051 -0.00051 -0.00616 D13 3.12664 0.00003 0.00000 0.00016 0.00016 3.12680 D14 0.01149 -0.00000 0.00000 -0.00061 -0.00061 0.01088 D15 3.11425 0.00012 0.00000 -0.00172 -0.00172 3.11254 D16 -3.12319 -0.00005 0.00000 -0.00046 -0.00046 -3.12365 D17 -0.02043 0.00007 0.00000 -0.00157 -0.00157 -0.02200 D18 -3.03847 -0.00015 0.00000 -0.00125 -0.00125 -3.03972 D19 -0.01730 -0.00006 0.00000 0.00034 0.00034 -0.01696 D20 0.14112 -0.00026 0.00000 -0.00018 -0.00018 0.14094 D21 -3.12090 -0.00017 0.00000 0.00141 0.00141 -3.11949 D22 -2.64132 -0.00007 0.00000 0.01118 0.01118 -2.63014 D23 0.95135 -0.00010 0.00000 0.01117 0.01117 0.96252 D24 -0.52748 0.00021 0.00000 0.00809 0.00809 -0.51940 D25 0.62444 -0.00018 0.00000 0.00947 0.00947 0.63391 D26 -2.06607 -0.00022 0.00000 0.00946 0.00946 -2.05661 D27 2.73828 0.00010 0.00000 0.00638 0.00638 2.74466 D28 0.01183 0.00009 0.00000 -0.00017 -0.00017 0.01167 D29 -3.11180 0.00000 0.00000 -0.00123 -0.00123 -3.11302 D30 3.03451 0.00026 0.00000 0.00150 0.00150 3.03600 D31 -0.08913 0.00017 0.00000 0.00044 0.00044 -0.08869 D32 0.55412 -0.00044 0.00000 0.00291 0.00291 0.55704 D33 -2.71697 -0.00020 0.00000 -0.00166 -0.00166 -2.71863 D34 -3.04340 -0.00032 0.00000 0.00298 0.00298 -3.04042 D35 -0.03131 -0.00008 0.00000 -0.00159 -0.00159 -0.03290 D36 -1.48189 -0.00062 0.00000 0.00397 0.00396 -1.47792 D37 1.53020 -0.00037 0.00000 -0.00060 -0.00061 1.52960 D38 -2.86762 -0.00033 0.00000 0.03845 0.03845 -2.82917 D39 -0.54316 0.00090 0.00000 0.03651 0.03651 -0.50665 D40 -3.03300 0.00007 0.00000 -0.01270 -0.01270 -3.04570 D41 0.16945 -0.00005 0.00000 -0.01231 -0.01231 0.15714 D42 0.23670 -0.00016 0.00000 -0.00821 -0.00821 0.22849 D43 -2.84404 -0.00028 0.00000 -0.00782 -0.00782 -2.85185 D44 -3.10617 -0.00020 0.00000 0.00470 0.00470 -3.10147 D45 0.04179 -0.00019 0.00000 0.00304 0.00304 0.04483 D46 -0.02051 -0.00007 0.00000 0.00440 0.00440 -0.01611 D47 3.12745 -0.00005 0.00000 0.00274 0.00274 3.13019 D48 3.09530 0.00019 0.00000 -0.00546 -0.00546 3.08984 D49 -0.02366 0.00018 0.00000 -0.00601 -0.00601 -0.02967 D50 0.01326 0.00009 0.00000 -0.00507 -0.00507 0.00819 D51 -3.10570 0.00007 0.00000 -0.00562 -0.00562 -3.11132 D52 0.01217 -0.00002 0.00000 -0.00056 -0.00056 0.01161 D53 -3.13159 0.00002 0.00000 -0.00158 -0.00158 -3.13317 D54 -3.13583 -0.00003 0.00000 0.00111 0.00111 -3.13472 D55 0.00360 0.00001 0.00000 0.00009 0.00009 0.00369 D56 0.00409 0.00008 0.00000 -0.00283 -0.00283 0.00126 D57 3.13326 0.00007 0.00000 -0.00285 -0.00285 3.13041 D58 -3.13536 0.00004 0.00000 -0.00183 -0.00183 -3.13719 D59 -0.00619 0.00003 0.00000 -0.00185 -0.00185 -0.00804 D60 -0.01108 -0.00006 0.00000 0.00217 0.00217 -0.00891 D61 3.12054 -0.00011 0.00000 0.00374 0.00374 3.12428 D62 -3.14025 -0.00005 0.00000 0.00219 0.00219 -3.13806 D63 -0.00863 -0.00010 0.00000 0.00376 0.00376 -0.00487 D64 0.00497 -0.00001 0.00000 0.00908 0.00908 0.01405 D65 -3.13627 -0.00003 0.00000 0.00929 0.00929 -3.12697 D66 3.13413 -0.00003 0.00000 0.00906 0.00907 -3.13999 D67 -0.00710 -0.00005 0.00000 0.00927 0.00927 0.00217 D68 0.00198 -0.00002 0.00000 0.00191 0.00191 0.00390 D69 3.12109 -0.00001 0.00000 0.00248 0.00248 3.12357 D70 -3.12952 0.00003 0.00000 0.00032 0.00032 -3.12919 D71 -0.01041 0.00004 0.00000 0.00089 0.00089 -0.00952 D72 1.69944 -0.00009 0.00000 -0.03517 -0.03516 1.66428 D73 -0.00062 -0.00006 0.00000 0.00026 0.00026 -0.00036 D74 -3.13274 -0.00009 0.00000 -0.00043 -0.00043 -3.13317 D75 3.12310 0.00003 0.00000 0.00131 0.00131 3.12441 D76 -0.00903 -0.00000 0.00000 0.00062 0.00062 -0.00840 Item Value Threshold Converged? Maximum Force 0.001836 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.059645 0.001800 NO RMS Displacement 0.017320 0.001200 NO Predicted change in Energy=-1.712997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173407 0.292511 1.015306 2 8 0 -0.236350 -0.708221 1.413814 3 6 0 0.960316 -0.304976 1.932314 4 6 0 1.372278 1.025026 2.034358 5 6 0 2.619895 1.322596 2.575815 6 6 0 3.490192 0.321527 3.014642 7 6 0 4.762387 0.641369 3.706508 8 6 0 5.915395 -0.118008 3.684601 9 6 0 6.434176 -0.953276 2.647618 10 6 0 7.595224 -1.733746 2.912310 11 6 0 8.181248 -2.525098 1.955274 12 6 0 7.635838 -2.565706 0.662579 13 6 0 6.500150 -1.799116 0.356604 14 6 0 5.915760 -1.017438 1.323486 15 1 0 5.053094 -0.423403 1.060389 16 1 0 6.098204 -1.825519 -0.646170 17 7 0 8.241828 -3.370592 -0.340019 18 8 0 9.248140 -4.045268 -0.048704 19 8 0 7.752999 -3.381964 -1.486099 20 1 0 9.057841 -3.114303 2.183224 21 1 0 8.025617 -1.702349 3.906602 22 1 0 6.586587 0.019398 4.527668 23 1 0 4.640857 1.267357 4.580301 24 6 0 3.051211 -1.007913 2.909238 25 6 0 1.810656 -1.320595 2.378644 26 1 0 1.480786 -2.350338 2.310116 27 1 0 3.687774 -1.808859 3.263932 28 1 0 2.957248 2.348108 2.633543 29 1 0 0.738841 1.831698 1.692466 30 1 0 -2.061682 -0.244652 0.691530 31 1 0 -1.428220 0.949218 1.850667 32 1 0 -0.785921 0.888564 0.185263 33 8 0 5.188613 2.609097 2.749777 34 1 0 6.114751 2.570362 3.017825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427708 0.000000 3 C 2.398054 1.365085 0.000000 4 C 2.838231 2.444771 1.396077 0.000000 5 C 4.229113 3.692235 2.411906 1.392218 0.000000 6 C 5.074183 4.184513 2.822094 2.437504 1.397184 7 C 6.526708 5.662616 4.301056 3.799490 2.516507 8 C 7.585827 6.583980 5.259114 4.966864 3.763650 9 C 7.879831 6.788096 5.558336 5.469239 4.442239 10 C 9.197458 8.039325 6.857389 6.863431 5.848791 11 C 9.814888 8.628452 7.554557 7.679304 6.791058 12 C 9.268043 8.123174 7.161406 7.348968 6.628654 13 C 7.980743 6.905662 5.950216 6.089803 5.452188 14 C 7.215762 6.160539 5.043283 5.031921 4.231644 15 H 6.267685 5.308884 4.186301 4.073693 3.356410 16 H 7.753894 6.754144 5.946304 6.135569 5.691261 17 N 10.193227 9.057795 8.220823 8.494106 7.882527 18 O 11.338301 10.160236 9.306033 9.595636 8.923883 19 O 9.971936 8.910000 8.203289 8.516383 8.061066 20 H 10.846606 9.631366 8.574684 8.730641 7.828624 21 H 9.846882 8.686909 7.467861 7.430396 6.335859 22 H 8.522252 7.535117 6.204516 5.866592 4.608981 23 H 6.889497 6.141392 4.799005 4.150200 2.846981 24 C 4.808895 3.624109 2.412539 2.777962 2.393423 25 C 3.655876 2.344383 1.397774 2.410943 2.771318 26 H 3.963069 2.539381 2.144091 3.388347 3.854686 27 H 5.753534 4.475835 3.387315 3.860606 3.379331 28 H 4.889424 4.585625 3.393864 2.149813 1.081117 29 H 2.546435 2.734928 2.161470 1.081134 2.139592 30 H 1.087386 2.017034 3.267362 3.899660 5.284313 31 H 1.092713 2.087702 2.699032 2.807540 4.129466 32 H 1.092884 2.088321 2.743367 2.845276 4.183623 33 O 6.989295 6.497663 5.199862 4.193509 2.878135 34 H 7.894043 7.325192 6.001175 5.083927 3.737153 6 7 8 9 10 6 C 0.000000 7 C 1.483058 0.000000 8 C 2.554143 1.380782 0.000000 9 C 3.229067 2.541460 1.429035 0.000000 10 C 4.591940 3.781123 2.455376 1.423808 0.000000 11 C 5.588519 4.978147 3.730784 2.449944 1.373164 12 C 5.572674 5.273287 4.252502 2.825651 2.398978 13 C 4.541160 4.494178 3.774073 2.443059 2.781203 14 C 3.245954 3.124213 2.526626 1.423445 2.420343 15 H 2.610879 2.867089 2.779086 2.169665 3.407203 16 H 4.981272 5.178392 4.658819 3.423846 3.861640 17 N 6.889378 6.676580 5.673550 4.246999 3.697973 18 O 7.849009 7.495876 6.361457 4.974832 4.104006 19 O 7.221082 7.217627 6.384852 4.972467 4.699735 20 H 6.595067 5.905624 4.594223 3.430644 2.139334 21 H 5.045963 4.022651 2.648105 2.163062 1.083901 22 H 3.459508 2.094960 1.086343 2.122242 2.588483 23 H 2.160998 1.081732 2.084697 3.447096 4.529581 24 C 1.404003 2.506770 3.097849 3.393506 4.601619 25 C 2.433495 3.784871 4.472206 4.645881 5.823807 26 H 3.416567 4.655012 5.151531 5.157690 6.174883 27 H 2.154003 2.711879 2.828115 2.941868 3.923958 28 H 2.129858 2.706056 3.992128 4.794618 6.184664 29 H 3.405686 4.654264 5.879342 6.411336 7.823707 30 H 6.044891 7.512859 8.521049 8.746887 10.020235 31 H 5.093094 6.470127 7.644015 8.128462 9.473538 32 H 5.158687 6.576016 7.626676 7.847634 9.195481 33 O 2.861427 2.229115 2.973080 3.775230 4.967744 34 H 3.456238 2.454421 2.776988 3.557402 4.552833 11 12 13 14 15 11 C 0.000000 12 C 1.403632 0.000000 13 C 2.430820 1.403948 0.000000 14 C 2.793677 2.406783 1.373824 0.000000 15 H 3.873408 3.379095 2.117042 1.079949 0.000000 16 H 3.405289 2.150586 1.080654 2.136779 2.443466 17 N 2.446814 1.421361 2.447093 3.703401 4.562356 18 O 2.732234 2.300987 3.572244 4.706954 5.652114 19 O 3.572207 2.301482 2.733239 4.106117 4.746279 20 H 1.080527 2.153001 3.407058 3.874102 4.953756 21 H 2.123398 3.379497 3.865087 3.404862 4.309585 22 H 3.954063 4.766823 4.551070 3.433922 3.817027 23 H 5.814452 6.245866 5.540744 4.177620 3.926626 24 C 5.434076 5.337884 4.363155 3.274194 2.787012 25 C 6.497270 6.199027 5.129228 4.249370 3.613331 26 H 6.712127 6.375377 5.414247 4.734877 4.246915 27 H 4.734648 4.788222 4.045010 3.058693 2.939250 28 H 7.176236 7.065371 5.910674 4.668612 3.814270 29 H 8.627871 8.244174 6.939741 5.920659 4.908949 30 H 10.569537 9.971461 8.708243 8.039661 7.126574 31 H 10.218792 9.794049 8.523181 7.621004 6.672036 32 H 9.756851 9.115143 7.767869 7.059810 6.048239 33 O 5.995586 6.092938 5.184568 3.964190 3.473968 34 H 5.600280 5.851503 5.130591 3.972743 3.731126 16 17 18 19 20 16 H 0.000000 17 N 2.660095 0.000000 18 O 3.899531 1.246080 0.000000 19 O 2.422054 1.246026 2.177503 0.000000 20 H 4.292539 2.664267 2.425781 3.903612 0.000000 21 H 4.945485 4.567666 4.756919 5.654790 2.455429 22 H 5.514602 6.158428 6.674470 7.006794 4.628563 23 H 6.245458 7.660752 8.418951 8.252443 6.667434 24 C 4.753270 6.563721 7.508454 6.860169 6.406527 25 C 5.271386 7.276922 8.284445 7.382203 7.468418 26 H 5.507777 7.333201 8.292684 7.403794 7.616529 27 H 4.593402 6.013891 6.847828 6.446976 5.631140 28 H 6.167761 8.335010 9.361892 8.532549 8.201095 29 H 6.896900 9.353589 10.487066 9.299675 9.690693 30 H 8.418570 10.816558 11.954275 10.531513 11.580322 31 H 8.401216 10.815253 11.938893 10.685875 11.250790 32 H 7.446388 9.995828 11.183908 9.692472 10.812698 33 O 5.659119 7.390916 8.282018 7.772485 6.931754 34 H 5.722666 7.148042 7.936516 7.641948 6.455522 21 22 23 24 25 21 H 0.000000 22 H 2.328291 0.000000 23 H 4.552980 2.312151 0.000000 24 C 5.120712 4.021638 3.239796 0.000000 25 C 6.411407 5.405868 4.422084 1.385019 0.000000 26 H 6.767827 6.049991 5.312956 2.151113 1.083457 27 H 4.386485 3.652762 3.479123 1.082837 2.132067 28 H 6.611750 4.709852 2.791492 3.368636 3.852146 29 H 8.395772 6.746772 4.887105 3.858882 3.399497 30 H 10.687150 9.464578 7.895108 5.625164 4.358785 31 H 10.031586 8.501061 6.662268 5.001623 3.990129 32 H 9.909812 8.600337 6.993551 5.073484 4.053827 33 O 5.289177 3.438280 2.334763 4.204363 5.195268 34 H 4.764178 3.001612 2.512273 4.711806 5.837237 26 27 28 29 30 26 H 0.000000 27 H 2.464501 0.000000 28 H 4.935578 4.267485 0.000000 29 H 4.292015 4.941595 2.464474 0.000000 30 H 4.427506 6.490011 5.973564 3.627124 0.000000 31 H 4.422722 5.981447 4.669274 2.345198 1.780505 32 H 4.488144 6.063682 4.704854 2.342234 1.779902 33 O 6.207840 4.694167 2.249581 4.639259 8.058973 34 H 6.796158 5.012820 3.188557 5.585929 8.954887 31 32 33 34 31 H 0.000000 32 H 1.786000 0.000000 33 O 6.880849 6.725475 0.000000 34 H 7.802998 7.646641 0.964925 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.629237 -2.178024 0.380251 2 8 0 4.461448 -2.129527 -0.439667 3 6 0 3.642138 -1.042593 -0.335919 4 6 0 3.820936 0.000977 0.574039 5 6 0 2.917929 1.060375 0.596998 6 6 0 1.817392 1.108944 -0.262412 7 6 0 0.928789 2.294581 -0.326512 8 6 0 -0.413991 2.290360 -0.648198 9 6 0 -1.403481 1.288038 -0.406534 10 6 0 -2.709287 1.470036 -0.944099 11 6 0 -3.727014 0.576367 -0.717897 12 6 0 -3.490422 -0.553679 0.080351 13 6 0 -2.220514 -0.761923 0.641634 14 6 0 -1.206305 0.133276 0.402073 15 1 0 -0.242640 -0.038747 0.858194 16 1 0 -2.053949 -1.626807 1.267768 17 7 0 -4.539848 -1.478509 0.332666 18 8 0 -5.659553 -1.277419 -0.175799 19 8 0 -4.315528 -2.467622 1.056488 20 1 0 -4.707719 0.733001 -1.143599 21 1 0 -2.900979 2.343768 -1.556217 22 1 0 -0.807548 3.223354 -1.041615 23 1 0 1.447946 3.220876 -0.532909 24 6 0 1.662480 0.052389 -1.173959 25 6 0 2.555110 -1.005862 -1.213867 26 1 0 2.428406 -1.811137 -1.927560 27 1 0 0.836300 0.069306 -1.873728 28 1 0 3.034240 1.858766 1.316620 29 1 0 4.648938 -0.002453 1.269202 30 1 0 6.153803 -3.087198 0.096273 31 1 0 6.273346 -1.313783 0.200715 32 1 0 5.366329 -2.225569 1.439974 33 8 0 1.154661 3.007273 1.773490 34 1 0 0.356253 3.544981 1.706439 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5565411 0.1542208 0.1317693 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1419.6880607660 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.01D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.38D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001756 0.000379 -0.000352 Ang= -0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 20956347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1385. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1835 704. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1385. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1930 1848. Error on total polarization charges = 0.02534 SCF Done: E(RB3LYP) = -935.941590147 A.U. after 14 cycles NFock= 14 Conv=0.30D-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 0.000142334 -0.000003411 -0.000291957 2 8 -0.000334225 -0.000004517 0.000723671 3 6 0.000215798 -0.000010944 -0.000420903 4 6 -0.000028037 -0.000011092 -0.000041680 5 6 0.000107898 -0.000209492 -0.000387258 6 6 -0.000696766 0.001532820 0.000394972 7 6 0.000147814 -0.001528553 -0.000586808 8 6 0.000279637 0.000688253 -0.000165907 9 6 0.000256103 -0.000322177 0.000219599 10 6 -0.000033603 0.000037163 0.000036540 11 6 0.000004252 -0.000030049 -0.000026187 12 6 -0.000091674 0.000019535 0.000102188 13 6 -0.000076715 -0.000248808 0.000012685 14 6 0.000088656 -0.000245252 0.000054286 15 1 0.000174080 0.000110168 -0.000004940 16 1 0.000103369 0.000141878 -0.000050252 17 7 -0.000023086 -0.000156987 -0.000033357 18 8 0.000016420 0.000055242 -0.000014490 19 8 -0.000055781 -0.000068071 0.000061510 20 1 0.000014674 0.000024005 -0.000009203 21 1 0.000088074 0.000109388 -0.000043831 22 1 0.000100226 0.000144697 -0.000107627 23 1 0.000029027 -0.000211418 0.000016762 24 6 -0.000015768 0.000048899 0.000143085 25 6 0.000015088 0.000012051 -0.000135663 26 1 0.000050830 -0.000005745 -0.000105706 27 1 -0.000048456 0.000003063 0.000085682 28 1 -0.000337367 -0.000039618 0.000308719 29 1 -0.000011315 0.000010051 0.000024364 30 1 0.000025765 0.000003725 -0.000080049 31 1 -0.000072941 -0.000047238 0.000017865 32 1 0.000036843 0.000061839 0.000061253 33 8 -0.000110273 0.000262820 0.000375611 34 1 0.000039117 -0.000122226 -0.000132974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532820 RMS 0.000290580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001738274 RMS 0.000279968 Search for a saddle point. Step number 62 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 27 35 36 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 --- -0.01407 0.00204 0.00268 0.00423 0.00665 Eigenvalues --- 0.00909 0.01273 0.01472 0.01543 0.01674 Eigenvalues --- 0.01743 0.01772 0.01813 0.01894 0.01999 Eigenvalues --- 0.02122 0.02199 0.02284 0.02333 0.02467 Eigenvalues --- 0.02539 0.02600 0.02689 0.02818 0.02917 Eigenvalues --- 0.03065 0.03311 0.03808 0.04863 0.06432 Eigenvalues --- 0.08520 0.08557 0.09688 0.10862 0.10905 Eigenvalues --- 0.11058 0.11250 0.11390 0.11564 0.11785 Eigenvalues --- 0.12092 0.12430 0.12579 0.12757 0.14626 Eigenvalues --- 0.17332 0.17577 0.17698 0.18272 0.18573 Eigenvalues --- 0.19002 0.19176 0.19727 0.19996 0.21880 Eigenvalues --- 0.21985 0.23238 0.24858 0.25640 0.27287 Eigenvalues --- 0.28098 0.31620 0.32101 0.32401 0.32882 Eigenvalues --- 0.33072 0.33826 0.34171 0.34754 0.35200 Eigenvalues --- 0.35338 0.35476 0.35524 0.35593 0.35867 Eigenvalues --- 0.36167 0.36521 0.36616 0.37175 0.38651 Eigenvalues --- 0.39370 0.40330 0.40763 0.42808 0.43699 Eigenvalues --- 0.44124 0.44646 0.46080 0.46266 0.48496 Eigenvalues --- 0.48579 0.51847 0.51880 0.52132 0.64432 Eigenvalues --- 1.86526 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D26 D41 1 0.79654 0.24452 -0.18744 -0.15422 0.14778 D32 D36 D43 D33 D37 1 -0.14657 -0.14348 0.13059 -0.12982 -0.12673 RFO step: Lambda0=5.463414348D-07 Lambda=-1.79241031D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00593497 RMS(Int)= 0.00006135 Iteration 2 RMS(Cart)= 0.00006152 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69798 0.00000 0.00000 0.00008 0.00008 2.69806 R2 2.05486 0.00000 0.00000 0.00001 0.00001 2.05488 R3 2.06493 -0.00000 0.00000 -0.00005 -0.00005 2.06488 R4 2.06525 0.00000 0.00000 0.00002 0.00002 2.06527 R5 2.57964 0.00002 0.00000 -0.00000 -0.00000 2.57963 R6 2.63820 -0.00007 0.00000 0.00003 0.00003 2.63824 R7 2.64141 -0.00010 0.00000 -0.00012 -0.00012 2.64129 R8 2.63091 0.00005 0.00000 -0.00005 -0.00005 2.63086 R9 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R10 2.64030 0.00009 0.00000 0.00025 0.00025 2.64055 R11 2.04301 -0.00013 0.00000 0.00010 0.00010 2.04311 R12 2.80257 0.00042 0.00000 0.00026 0.00026 2.80283 R13 2.65318 0.00004 0.00000 -0.00013 -0.00013 2.65305 R14 2.60930 0.00055 0.00000 0.00057 0.00057 2.60987 R15 2.04418 -0.00011 0.00000 -0.00014 -0.00014 2.04404 R16 4.21242 -0.00000 0.00000 -0.00641 -0.00641 4.20601 R17 2.70049 0.00027 0.00000 -0.00062 -0.00062 2.69987 R18 2.05289 -0.00000 0.00000 -0.00004 -0.00004 2.05285 R19 2.69061 0.00001 0.00000 0.00035 0.00035 2.69096 R20 2.68992 -0.00008 0.00000 -0.00001 -0.00001 2.68991 R21 2.59490 0.00001 0.00000 -0.00020 -0.00020 2.59470 R22 2.04828 -0.00000 0.00000 0.00001 0.00001 2.04828 R23 2.65248 -0.00007 0.00000 0.00022 0.00022 2.65270 R24 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 R25 2.65308 -0.00007 0.00000 0.00012 0.00012 2.65320 R26 2.68598 0.00006 0.00000 -0.00043 -0.00043 2.68555 R27 2.59615 0.00006 0.00000 -0.00005 -0.00005 2.59610 R28 2.04214 0.00000 0.00000 0.00001 0.00001 2.04215 R29 2.04081 -0.00008 0.00000 -0.00000 -0.00000 2.04080 R30 2.35475 -0.00002 0.00000 0.00021 0.00021 2.35496 R31 2.35465 -0.00003 0.00000 0.00020 0.00020 2.35485 R32 4.41206 -0.00000 0.00000 -0.00402 -0.00401 4.40805 R33 2.61731 0.00002 0.00000 0.00009 0.00009 2.61740 R34 2.04627 -0.00000 0.00000 -0.00001 -0.00001 2.04626 R35 2.04744 0.00000 0.00000 -0.00001 -0.00001 2.04743 R36 1.82344 0.00000 0.00000 -0.00005 -0.00005 1.82339 A1 1.84731 0.00001 0.00000 0.00006 0.00006 1.84737 A2 1.94005 0.00001 0.00000 0.00003 0.00003 1.94009 A3 1.94075 -0.00000 0.00000 -0.00005 -0.00005 1.94071 A4 1.91136 -0.00001 0.00000 -0.00000 -0.00000 1.91136 A5 1.91018 -0.00000 0.00000 -0.00003 -0.00003 1.91015 A6 1.91296 -0.00001 0.00000 -0.00001 -0.00001 1.91296 A7 2.06499 -0.00002 0.00000 -0.00002 -0.00002 2.06497 A8 2.17470 0.00002 0.00000 -0.00015 -0.00015 2.17455 A9 2.02633 0.00003 0.00000 0.00015 0.00015 2.02649 A10 2.08214 -0.00005 0.00000 -0.00001 -0.00001 2.08214 A11 2.09034 0.00004 0.00000 0.00002 0.00002 2.09036 A12 2.11159 -0.00002 0.00000 -0.00003 -0.00003 2.11156 A13 2.08123 -0.00002 0.00000 0.00001 0.00001 2.08124 A14 2.12611 0.00009 0.00000 0.00000 0.00000 2.12611 A15 2.09803 -0.00020 0.00000 -0.00060 -0.00060 2.09743 A16 2.05839 0.00012 0.00000 0.00062 0.00062 2.05901 A17 2.12508 0.00072 0.00000 -0.00022 -0.00022 2.12485 A18 2.04891 -0.00024 0.00000 -0.00010 -0.00010 2.04881 A19 2.10301 -0.00047 0.00000 0.00030 0.00030 2.10331 A20 2.20223 0.00148 0.00000 0.00098 0.00098 2.20321 A21 1.98806 -0.00053 0.00000 -0.00079 -0.00079 1.98728 A22 1.72558 -0.00058 0.00000 0.00151 0.00151 1.72710 A23 2.00963 -0.00084 0.00000 -0.00033 -0.00033 2.00930 A24 1.89547 -0.00005 0.00000 -0.00222 -0.00222 1.89325 A25 2.26024 0.00174 0.00000 -0.00018 -0.00018 2.26006 A26 2.01978 -0.00086 0.00000 0.00008 0.00008 2.01986 A27 1.99630 -0.00084 0.00000 0.00015 0.00015 1.99646 A28 2.07319 -0.00041 0.00000 -0.00016 -0.00016 2.07303 A29 2.17628 0.00055 0.00000 0.00033 0.00033 2.17661 A30 2.03221 -0.00013 0.00000 -0.00013 -0.00013 2.03208 A31 2.13453 0.00008 0.00000 0.00006 0.00006 2.13459 A32 2.06969 -0.00003 0.00000 -0.00007 -0.00007 2.06962 A33 2.07896 -0.00005 0.00000 0.00000 0.00000 2.07896 A34 2.08600 -0.00001 0.00000 0.00004 0.00004 2.08604 A35 2.10999 0.00001 0.00000 -0.00001 -0.00001 2.10998 A36 2.08719 0.00000 0.00000 -0.00003 -0.00003 2.08716 A37 2.09352 -0.00002 0.00000 -0.00015 -0.00015 2.09337 A38 2.09480 0.00001 0.00000 0.00008 0.00008 2.09487 A39 2.09480 0.00001 0.00000 0.00008 0.00008 2.09488 A40 2.09600 -0.00001 0.00000 0.00011 0.00011 2.09611 A41 2.08262 0.00001 0.00000 0.00001 0.00001 2.08263 A42 2.10453 -0.00000 0.00000 -0.00012 -0.00012 2.10442 A43 2.12400 0.00008 0.00000 0.00004 0.00004 2.12403 A44 2.08604 -0.00007 0.00000 -0.00002 -0.00002 2.08603 A45 2.07294 -0.00001 0.00000 -0.00000 -0.00000 2.07294 A46 2.07831 0.00001 0.00000 0.00011 0.00011 2.07842 A47 2.07911 -0.00002 0.00000 0.00008 0.00008 2.07919 A48 2.12576 0.00002 0.00000 -0.00018 -0.00018 2.12558 A49 2.12067 0.00015 0.00000 0.00008 0.00008 2.12075 A50 2.08518 -0.00006 0.00000 0.00001 0.00001 2.08519 A51 2.07721 -0.00008 0.00000 -0.00008 -0.00008 2.07713 A52 2.09808 0.00001 0.00000 0.00001 0.00001 2.09809 A53 2.07734 -0.00000 0.00000 0.00005 0.00005 2.07739 A54 2.10773 -0.00001 0.00000 -0.00006 -0.00006 2.10767 A55 1.59966 -0.00005 0.00000 -0.00176 -0.00178 1.59788 A56 1.55511 -0.00005 0.00000 0.01246 0.01247 1.56758 D1 -3.08674 -0.00018 0.00000 0.00627 0.00627 -3.08047 D2 -1.01286 -0.00018 0.00000 0.00632 0.00632 -1.00654 D3 1.12360 -0.00018 0.00000 0.00630 0.00630 1.12990 D4 -0.06657 0.00030 0.00000 -0.00525 -0.00525 -0.07182 D5 3.07915 0.00023 0.00000 -0.00475 -0.00475 3.07440 D6 -3.13633 -0.00004 0.00000 0.00020 0.00020 -3.13612 D7 -0.00192 0.00002 0.00000 0.00016 0.00016 -0.00175 D8 0.00103 0.00003 0.00000 -0.00032 -0.00032 0.00071 D9 3.13543 0.00009 0.00000 -0.00035 -0.00035 3.13508 D10 3.13154 0.00007 0.00000 -0.00015 -0.00015 3.13139 D11 -0.01868 0.00009 0.00000 0.00007 0.00007 -0.01860 D12 -0.00616 0.00000 0.00000 0.00032 0.00032 -0.00584 D13 3.12680 0.00003 0.00000 0.00055 0.00055 3.12735 D14 0.01088 0.00000 0.00000 0.00012 0.00012 0.01100 D15 3.11254 0.00016 0.00000 0.00085 0.00085 3.11339 D16 -3.12365 -0.00005 0.00000 0.00016 0.00016 -3.12350 D17 -0.02200 0.00010 0.00000 0.00089 0.00089 -0.02110 D18 -3.03972 -0.00013 0.00000 0.00027 0.00027 -3.03945 D19 -0.01696 -0.00007 0.00000 0.00008 0.00008 -0.01689 D20 0.14094 -0.00028 0.00000 -0.00043 -0.00043 0.14051 D21 -3.11949 -0.00021 0.00000 -0.00062 -0.00062 -3.12011 D22 -2.63014 -0.00015 0.00000 -0.00043 -0.00043 -2.63058 D23 0.96252 -0.00015 0.00000 0.00007 0.00007 0.96259 D24 -0.51940 0.00015 0.00000 -0.00147 -0.00147 -0.52087 D25 0.63391 -0.00023 0.00000 -0.00021 -0.00021 0.63370 D26 -2.05661 -0.00023 0.00000 0.00030 0.00030 -2.05631 D27 2.74466 0.00006 0.00000 -0.00125 -0.00125 2.74341 D28 0.01167 0.00010 0.00000 -0.00007 -0.00007 0.01160 D29 -3.11302 0.00001 0.00000 -0.00030 -0.00030 -3.11332 D30 3.03600 0.00025 0.00000 -0.00030 -0.00030 3.03571 D31 -0.08869 0.00016 0.00000 -0.00052 -0.00052 -0.08921 D32 0.55704 -0.00045 0.00000 -0.00261 -0.00261 0.55443 D33 -2.71863 -0.00017 0.00000 -0.00205 -0.00205 -2.72068 D34 -3.04042 -0.00037 0.00000 -0.00322 -0.00322 -3.04364 D35 -0.03290 -0.00010 0.00000 -0.00265 -0.00265 -0.03556 D36 -1.47792 -0.00065 0.00000 -0.00333 -0.00333 -1.48125 D37 1.52960 -0.00038 0.00000 -0.00277 -0.00277 1.52683 D38 -2.82917 -0.00051 0.00000 0.02999 0.02999 -2.79918 D39 -0.50665 0.00085 0.00000 0.03089 0.03089 -0.47576 D40 -3.04570 0.00014 0.00000 -0.00127 -0.00127 -3.04697 D41 0.15714 0.00001 0.00000 -0.00217 -0.00217 0.15497 D42 0.22849 -0.00012 0.00000 -0.00182 -0.00182 0.22667 D43 -2.85185 -0.00025 0.00000 -0.00272 -0.00272 -2.85457 D44 -3.10147 -0.00025 0.00000 -0.00315 -0.00315 -3.10462 D45 0.04483 -0.00022 0.00000 -0.00262 -0.00262 0.04221 D46 -0.01611 -0.00011 0.00000 -0.00232 -0.00232 -0.01842 D47 3.13019 -0.00008 0.00000 -0.00178 -0.00178 3.12841 D48 3.08984 0.00025 0.00000 0.00310 0.00310 3.09294 D49 -0.02967 0.00023 0.00000 0.00211 0.00211 -0.02756 D50 0.00819 0.00013 0.00000 0.00222 0.00222 0.01042 D51 -3.11132 0.00012 0.00000 0.00123 0.00123 -3.11008 D52 0.01161 -0.00001 0.00000 0.00056 0.00056 0.01217 D53 -3.13317 0.00004 0.00000 0.00076 0.00076 -3.13241 D54 -3.13472 -0.00004 0.00000 0.00003 0.00003 -3.13469 D55 0.00369 0.00001 0.00000 0.00023 0.00023 0.00392 D56 0.00126 0.00011 0.00000 0.00139 0.00139 0.00265 D57 3.13041 0.00009 0.00000 0.00169 0.00169 3.13210 D58 -3.13719 0.00006 0.00000 0.00119 0.00119 -3.13600 D59 -0.00804 0.00005 0.00000 0.00149 0.00149 -0.00655 D60 -0.00891 -0.00008 0.00000 -0.00147 -0.00147 -0.01038 D61 3.12428 -0.00015 0.00000 -0.00161 -0.00161 3.12268 D62 -3.13806 -0.00007 0.00000 -0.00177 -0.00177 -3.13984 D63 -0.00487 -0.00013 0.00000 -0.00191 -0.00191 -0.00678 D64 0.01405 -0.00006 0.00000 -0.00097 -0.00097 0.01308 D65 -3.12697 -0.00008 0.00000 -0.00112 -0.00112 -3.12810 D66 -3.13999 -0.00008 0.00000 -0.00067 -0.00067 -3.14066 D67 0.00217 -0.00010 0.00000 -0.00082 -0.00082 0.00135 D68 0.00390 -0.00004 0.00000 -0.00040 -0.00040 0.00349 D69 3.12357 -0.00003 0.00000 0.00058 0.00058 3.12415 D70 -3.12919 0.00002 0.00000 -0.00026 -0.00026 -3.12945 D71 -0.00952 0.00004 0.00000 0.00072 0.00072 -0.00880 D72 1.66428 0.00000 0.00000 -0.02823 -0.02822 1.63605 D73 -0.00036 -0.00007 0.00000 -0.00013 -0.00013 -0.00049 D74 -3.13317 -0.00010 0.00000 -0.00036 -0.00036 -3.13353 D75 3.12441 0.00002 0.00000 0.00010 0.00010 3.12451 D76 -0.00840 -0.00001 0.00000 -0.00013 -0.00013 -0.00854 Item Value Threshold Converged? Maximum Force 0.001738 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.033646 0.001800 NO RMS Displacement 0.005931 0.001200 NO Predicted change in Energy=-8.717194D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175300 0.294381 1.017144 2 8 0 -0.235203 -0.706850 1.407306 3 6 0 0.960734 -0.304307 1.928023 4 6 0 1.371451 1.025759 2.034393 5 6 0 2.618438 1.322806 2.577521 6 6 0 3.489516 0.321096 3.013747 7 6 0 4.760886 0.640314 3.707712 8 6 0 5.915560 -0.117067 3.685464 9 6 0 6.435524 -0.950748 2.648245 10 6 0 7.599101 -1.728063 2.912112 11 6 0 8.184443 -2.520662 1.955847 12 6 0 7.636303 -2.565509 0.664320 13 6 0 6.499494 -1.800367 0.358581 14 6 0 5.915730 -1.017438 1.324787 15 1 0 5.051876 -0.425047 1.061892 16 1 0 6.096226 -1.828771 -0.643612 17 7 0 8.240251 -3.373239 -0.336900 18 8 0 9.248073 -4.046048 -0.046017 19 8 0 7.748273 -3.389306 -1.481692 20 1 0 9.062489 -3.107847 2.183417 21 1 0 8.031602 -1.693394 3.905385 22 1 0 6.586327 0.020829 4.528762 23 1 0 4.637048 1.263253 4.583265 24 6 0 3.051814 -1.008318 2.903753 25 6 0 1.811830 -1.320495 2.371406 26 1 0 1.483188 -2.350365 2.299076 27 1 0 3.688970 -1.809865 3.256006 28 1 0 2.953949 2.348757 2.639040 29 1 0 0.737497 1.832885 1.694533 30 1 0 -2.064730 -0.242470 0.696005 31 1 0 -1.426453 0.947902 1.856070 32 1 0 -0.792627 0.893714 0.187221 33 8 0 5.189253 2.607413 2.758571 34 1 0 6.120793 2.552557 3.004037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427750 0.000000 3 C 2.398076 1.365084 0.000000 4 C 2.838248 2.444690 1.396094 0.000000 5 C 4.229053 3.692178 2.411913 1.392194 0.000000 6 C 5.074214 4.184598 2.822173 2.437598 1.397316 7 C 6.526648 5.662828 4.301250 3.799584 2.516587 8 C 7.587458 6.585571 5.260604 4.967999 3.764543 9 C 7.882607 6.789553 5.559670 5.470671 4.443445 10 C 9.201701 8.042614 6.860279 6.865680 5.850364 11 C 9.818882 8.630253 7.556122 7.681155 6.792580 12 C 9.270805 8.122023 7.160531 7.350013 6.630106 13 C 7.982741 6.903025 5.948043 6.090334 5.453486 14 C 7.217910 6.159323 5.042265 5.032760 4.232992 15 H 6.268757 5.305840 4.183564 4.073835 3.357640 16 H 7.755062 6.749220 5.942271 6.135435 5.692377 17 N 10.194973 9.054568 8.218247 8.494388 7.883620 18 O 11.340915 10.158490 9.304701 9.596485 8.925223 19 O 9.972156 8.903807 8.198419 8.515839 8.062036 20 H 10.851160 9.634013 8.576916 8.732753 7.830185 21 H 9.851915 8.692165 7.472395 7.433170 6.337430 22 H 8.523447 7.536994 6.206195 5.867427 4.609406 23 H 6.887622 6.140591 4.798212 4.149371 2.846286 24 C 4.808827 3.624186 2.412529 2.777927 2.393404 25 C 3.655789 2.344439 1.397709 2.410897 2.771307 26 H 3.963028 2.539540 2.144060 3.388326 3.854673 27 H 5.753389 4.475877 3.387258 3.860570 3.379350 28 H 4.888938 4.585259 3.393700 2.149470 1.081169 29 H 2.546496 2.734757 2.161467 1.081136 2.139577 30 H 1.087394 2.017118 3.267281 3.899619 5.284151 31 H 1.092686 2.087742 2.696640 2.804661 4.125795 32 H 1.092892 2.088333 2.745891 2.848282 4.187244 33 O 6.992155 6.498845 5.200798 4.195436 2.879598 34 H 7.891773 7.319288 5.995472 5.082084 3.736401 6 7 8 9 10 6 C 0.000000 7 C 1.483196 0.000000 8 C 2.555167 1.381084 0.000000 9 C 3.229573 2.541331 1.428709 0.000000 10 C 4.593263 3.781224 2.455136 1.423993 0.000000 11 C 5.589014 4.978107 3.730506 2.450054 1.373056 12 C 5.572085 5.273288 4.252427 2.825824 2.399014 13 C 4.539877 4.494037 3.773941 2.443053 2.781166 14 C 3.245115 3.124122 2.526552 1.423438 2.420398 15 H 2.609107 2.867061 2.779196 2.169646 3.407275 16 H 4.979271 5.178180 4.658699 3.423796 3.861600 17 N 6.887991 6.676337 5.673293 4.246950 3.697804 18 O 7.848253 7.495821 6.361328 4.974974 4.103985 19 O 7.218938 7.217495 6.384817 4.972550 4.699734 20 H 6.595841 5.905588 4.593916 3.430755 2.139230 21 H 5.048141 4.022791 2.647792 2.163189 1.083905 22 H 3.460588 2.095261 1.086322 2.122038 2.588029 23 H 2.160527 1.081657 2.084688 3.446828 4.529292 24 C 1.403932 2.507043 3.099426 3.393831 4.603902 25 C 2.433527 3.785158 4.473879 4.646709 5.826747 26 H 3.416549 4.655289 5.153214 5.158147 6.177981 27 H 2.153941 2.712271 2.829788 2.941260 3.926076 28 H 2.130410 2.706632 3.993298 4.796684 6.186474 29 H 3.405795 4.654329 5.880345 6.412932 7.825884 30 H 6.044765 7.512571 8.522771 8.750270 10.025355 31 H 5.089190 6.465783 7.641073 8.126691 9.472942 32 H 5.162740 6.580241 7.632768 7.855243 9.204338 33 O 2.860326 2.225724 2.968070 3.771720 4.962589 34 H 3.450092 2.449731 2.762853 3.535363 4.529631 11 12 13 14 15 11 C 0.000000 12 C 1.403749 0.000000 13 C 2.430872 1.404013 0.000000 14 C 2.793740 2.406888 1.373795 0.000000 15 H 3.873466 3.379187 2.117014 1.079946 0.000000 16 H 3.405372 2.150653 1.080659 2.136688 2.443328 17 N 2.446771 1.421134 2.447009 3.703295 4.562256 18 O 2.732320 2.300952 3.572320 4.707026 5.652184 19 O 3.572319 2.301423 2.733273 4.106129 4.746283 20 H 1.080526 2.153088 3.407120 3.874164 4.953811 21 H 2.123306 3.379548 3.865050 3.404896 4.309631 22 H 3.953864 4.767127 4.551341 3.434116 3.817399 23 H 5.814237 6.246045 5.540977 4.177830 3.927151 24 C 5.434114 5.334552 4.357951 3.270356 2.780810 25 C 6.497945 6.195861 5.124055 4.246087 3.607570 26 H 6.712200 6.370207 5.406602 4.730048 4.239458 27 H 4.733384 4.782183 4.036609 3.052213 2.930763 28 H 7.178862 7.069226 5.914948 4.672331 3.818728 29 H 8.630103 8.246256 6.941607 5.922428 4.910434 30 H 10.574635 9.975348 8.711305 8.042617 7.128344 31 H 10.218132 9.792746 8.521508 7.619217 6.669667 32 H 9.765951 9.123635 7.775761 7.067433 6.054948 33 O 5.992719 6.093690 5.187023 3.965230 3.477558 34 H 5.576281 5.828005 5.107818 3.950544 3.712228 16 17 18 19 20 16 H 0.000000 17 N 2.660130 0.000000 18 O 3.899689 1.246191 0.000000 19 O 2.422170 1.246134 2.177584 0.000000 20 H 4.292650 2.664302 2.425910 3.903768 0.000000 21 H 4.945441 4.567537 4.756928 5.654820 2.455316 22 H 5.514950 6.158719 6.674803 7.007475 4.628243 23 H 6.245804 7.660819 8.419055 8.252862 6.667106 24 C 4.746092 6.558548 7.504836 6.852588 6.407426 25 C 5.263529 7.271401 8.280718 7.373446 7.470075 26 H 5.496507 7.324788 8.286630 7.390866 7.617936 27 H 4.582823 6.005603 6.841601 6.435710 5.631155 28 H 6.172637 8.339210 9.365845 8.537642 8.203436 29 H 6.898596 9.355306 10.489103 9.301111 9.693055 30 H 8.420934 10.819484 11.958148 10.532805 11.586102 31 H 8.399347 10.813257 11.937461 10.683053 11.250517 32 H 7.453758 10.003722 11.192466 9.699304 10.822226 33 O 5.663672 7.393153 8.283011 7.777471 6.927983 34 H 5.701052 7.125238 7.913552 7.620774 6.431731 21 22 23 24 25 21 H 0.000000 22 H 2.327226 0.000000 23 H 4.552392 2.312201 0.000000 24 C 5.125512 4.024000 3.239408 0.000000 25 C 6.416986 5.408249 4.421531 1.385066 0.000000 26 H 6.774478 6.052775 5.312494 2.151118 1.083452 27 H 4.392460 3.655957 3.479155 1.082833 2.132055 28 H 6.612500 4.710038 2.791263 3.368917 3.852204 29 H 8.398004 6.747237 4.886282 3.858849 3.399435 30 H 10.693045 9.465735 7.892517 5.624918 4.358534 31 H 10.031497 8.497493 6.656056 4.997931 3.987188 32 H 9.918915 8.605804 6.995937 5.077105 4.056671 33 O 5.281199 3.431589 2.332639 4.202765 5.194743 34 H 4.742544 2.991848 2.521461 4.701970 5.828201 26 27 28 29 30 26 H 0.000000 27 H 2.464413 0.000000 28 H 4.935631 4.267907 0.000000 29 H 4.291982 4.941560 2.463915 0.000000 30 H 4.427277 6.489638 5.973022 3.627207 0.000000 31 H 4.420501 5.977680 4.665122 2.343495 1.780487 32 H 4.490358 6.067248 4.708014 2.344207 1.779894 33 O 6.206900 4.691549 2.253392 4.642220 8.062028 34 H 6.785498 5.000797 3.194316 5.586824 8.952205 31 32 33 34 31 H 0.000000 32 H 1.785981 0.000000 33 O 6.880120 6.732867 0.000000 34 H 7.800876 7.647325 0.964898 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.632871 -2.174588 0.377520 2 8 0 4.460191 -2.131326 -0.435758 3 6 0 3.641327 -1.043885 -0.333839 4 6 0 3.822151 0.002298 0.572738 5 6 0 2.919442 1.061943 0.594437 6 6 0 1.817019 1.108214 -0.262893 7 6 0 0.928839 2.294248 -0.328672 8 6 0 -0.414868 2.291183 -0.647792 9 6 0 -1.404351 1.289809 -0.404106 10 6 0 -2.711659 1.473685 -0.937858 11 6 0 -3.728697 0.579162 -0.712591 12 6 0 -3.490321 -0.553629 0.081433 13 6 0 -2.219582 -0.762555 0.640742 14 6 0 -1.206000 0.133540 0.402042 15 1 0 -0.241594 -0.039451 0.856221 16 1 0 -2.051895 -1.628692 1.264851 17 7 0 -4.538336 -1.480430 0.331083 18 8 0 -5.659063 -1.278322 -0.174993 19 8 0 -4.312104 -2.472663 1.050210 20 1 0 -4.710242 0.736974 -1.135911 21 1 0 -2.904749 2.349451 -1.546626 22 1 0 -0.808336 3.224290 -1.040970 23 1 0 1.448740 3.219126 -0.539114 24 6 0 1.660040 0.048942 -1.170816 25 6 0 2.552396 -1.009652 -1.209424 26 1 0 2.423765 -1.817194 -1.920196 27 1 0 0.832282 0.063727 -1.868759 28 1 0 3.038357 1.862530 1.311268 29 1 0 4.651525 0.000664 1.266273 30 1 0 6.159260 -3.082076 0.091503 31 1 0 6.272673 -1.308132 0.193473 32 1 0 5.376173 -2.222045 1.438777 33 8 0 1.154735 3.012844 1.765710 34 1 0 0.340687 3.527277 1.704773 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5566343 0.1542917 0.1317282 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1419.7764869406 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.01D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.33D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000126 -0.000086 -0.000110 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 20956347. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1274 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1063. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1931 1849. Error on total polarization charges = 0.02535 SCF Done: E(RB3LYP) = -935.941602545 A.U. after 14 cycles NFock= 14 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 0.000158857 -0.000009333 -0.000328108 2 8 -0.000367188 -0.000010802 0.000787865 3 6 0.000222696 0.000022332 -0.000483529 4 6 -0.000024759 -0.000013105 -0.000028822 5 6 0.000156504 -0.000214033 -0.000296485 6 6 -0.000725070 0.001535506 0.000403817 7 6 0.000172724 -0.001272401 -0.000653323 8 6 0.000190075 0.000615846 -0.000195370 9 6 0.000377803 -0.000331049 0.000252773 10 6 -0.000069801 0.000037830 0.000046749 11 6 0.000001077 -0.000029300 -0.000052933 12 6 -0.000074238 0.000011244 0.000097474 13 6 -0.000083739 -0.000219846 0.000018175 14 6 0.000069940 -0.000285775 -0.000024932 15 1 0.000201540 0.000122361 -0.000017488 16 1 0.000093756 0.000113619 -0.000044817 17 7 -0.000007222 -0.000130848 -0.000041387 18 8 0.000019300 0.000054711 -0.000010463 19 8 -0.000058867 -0.000058751 0.000058805 20 1 0.000013086 0.000018631 -0.000010194 21 1 0.000070248 0.000091579 -0.000036423 22 1 0.000055082 0.000122476 -0.000068642 23 1 0.000048463 -0.000196983 0.000056609 24 6 -0.000028617 0.000038226 0.000146210 25 6 0.000040196 -0.000006330 -0.000128068 26 1 0.000042611 -0.000006319 -0.000093322 27 1 -0.000050908 0.000002477 0.000094391 28 1 -0.000304199 -0.000101317 0.000284238 29 1 -0.000009074 0.000010613 0.000030318 30 1 0.000035734 0.000000126 -0.000090571 31 1 -0.000082824 -0.000057128 0.000028403 32 1 0.000043134 0.000071880 0.000070046 33 8 -0.000121905 0.000139646 0.000272560 34 1 -0.000004416 -0.000065784 -0.000043558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535506 RMS 0.000279793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001825228 RMS 0.000276619 Search for a saddle point. Step number 63 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 35 36 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 --- -0.01407 0.00202 0.00267 0.00402 0.00659 Eigenvalues --- 0.00901 0.01274 0.01473 0.01538 0.01659 Eigenvalues --- 0.01742 0.01773 0.01809 0.01904 0.02001 Eigenvalues --- 0.02116 0.02200 0.02283 0.02333 0.02466 Eigenvalues --- 0.02538 0.02599 0.02687 0.02818 0.02909 Eigenvalues --- 0.03062 0.03300 0.03797 0.04770 0.06421 Eigenvalues --- 0.08520 0.08557 0.09691 0.10862 0.10905 Eigenvalues --- 0.11059 0.11250 0.11387 0.11564 0.11789 Eigenvalues --- 0.12082 0.12430 0.12579 0.12757 0.14626 Eigenvalues --- 0.17332 0.17576 0.17698 0.18272 0.18571 Eigenvalues --- 0.18991 0.19168 0.19726 0.19996 0.21881 Eigenvalues --- 0.21985 0.23240 0.24859 0.25632 0.27286 Eigenvalues --- 0.28098 0.31620 0.32102 0.32401 0.32882 Eigenvalues --- 0.33070 0.33826 0.34171 0.34755 0.35199 Eigenvalues --- 0.35338 0.35476 0.35524 0.35593 0.35867 Eigenvalues --- 0.36166 0.36522 0.36614 0.37175 0.38652 Eigenvalues --- 0.39373 0.40332 0.40763 0.42810 0.43698 Eigenvalues --- 0.44124 0.44642 0.46079 0.46258 0.48496 Eigenvalues --- 0.48579 0.51847 0.51880 0.52132 0.64432 Eigenvalues --- 1.85596 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D26 D32 1 -0.79672 -0.24158 0.18894 0.15621 0.14937 D41 D36 D33 D43 D37 1 -0.14771 0.14545 0.13065 -0.12858 0.12674 RFO step: Lambda0=2.154568374D-09 Lambda=-2.08207103D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01037258 RMS(Int)= 0.00011587 Iteration 2 RMS(Cart)= 0.00011573 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69806 -0.00001 0.00000 -0.00006 -0.00006 2.69800 R2 2.05488 -0.00000 0.00000 -0.00003 -0.00003 2.05485 R3 2.06488 0.00000 0.00000 0.00005 0.00005 2.06493 R4 2.06527 0.00000 0.00000 -0.00003 -0.00003 2.06524 R5 2.57963 0.00002 0.00000 -0.00008 -0.00008 2.57955 R6 2.63824 -0.00007 0.00000 0.00010 0.00010 2.63834 R7 2.64129 -0.00007 0.00000 -0.00002 -0.00002 2.64127 R8 2.63086 0.00004 0.00000 -0.00013 -0.00013 2.63073 R9 2.04305 0.00000 0.00000 -0.00004 -0.00004 2.04301 R10 2.64055 -0.00004 0.00000 0.00007 0.00007 2.64061 R11 2.04311 -0.00018 0.00000 -0.00014 -0.00014 2.04297 R12 2.80283 0.00033 0.00000 -0.00027 -0.00027 2.80257 R13 2.65305 0.00005 0.00000 -0.00011 -0.00011 2.65294 R14 2.60987 0.00058 0.00000 0.00018 0.00018 2.61005 R15 2.04404 -0.00007 0.00000 -0.00005 -0.00005 2.04398 R16 4.20601 -0.00007 0.00000 -0.00128 -0.00128 4.20472 R17 2.69987 0.00037 0.00000 0.00018 0.00018 2.70004 R18 2.05285 -0.00000 0.00000 -0.00003 -0.00003 2.05282 R19 2.69096 -0.00001 0.00000 0.00018 0.00018 2.69113 R20 2.68991 0.00001 0.00000 -0.00002 -0.00002 2.68988 R21 2.59470 0.00004 0.00000 -0.00002 -0.00002 2.59468 R22 2.04828 -0.00000 0.00000 -0.00000 -0.00000 2.04828 R23 2.65270 -0.00008 0.00000 0.00004 0.00004 2.65274 R24 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 R25 2.65320 -0.00008 0.00000 -0.00011 -0.00011 2.65309 R26 2.68555 0.00005 0.00000 -0.00006 -0.00006 2.68549 R27 2.59610 0.00004 0.00000 -0.00005 -0.00005 2.59605 R28 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R29 2.04080 -0.00009 0.00000 -0.00021 -0.00021 2.04060 R30 2.35496 -0.00002 0.00000 0.00001 0.00001 2.35497 R31 2.35485 -0.00003 0.00000 0.00001 0.00001 2.35486 R32 4.40805 -0.00000 0.00000 -0.00040 -0.00040 4.40765 R33 2.61740 0.00001 0.00000 0.00005 0.00005 2.61745 R34 2.04626 0.00000 0.00000 0.00003 0.00003 2.04629 R35 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R36 1.82339 -0.00001 0.00000 -0.00015 -0.00015 1.82324 A1 1.84737 0.00000 0.00000 -0.00007 -0.00007 1.84730 A2 1.94009 0.00000 0.00000 0.00004 0.00004 1.94012 A3 1.94071 0.00000 0.00000 -0.00001 -0.00001 1.94070 A4 1.91136 -0.00000 0.00000 -0.00006 -0.00006 1.91130 A5 1.91015 0.00000 0.00000 0.00009 0.00009 1.91024 A6 1.91296 -0.00000 0.00000 0.00001 0.00001 1.91296 A7 2.06497 -0.00001 0.00000 0.00004 0.00004 2.06501 A8 2.17455 0.00004 0.00000 0.00006 0.00006 2.17461 A9 2.02649 0.00002 0.00000 -0.00005 -0.00005 2.02644 A10 2.08214 -0.00006 0.00000 -0.00001 -0.00001 2.08212 A11 2.09036 0.00003 0.00000 -0.00008 -0.00008 2.09028 A12 2.11156 -0.00001 0.00000 0.00013 0.00013 2.11168 A13 2.08124 -0.00002 0.00000 -0.00004 -0.00004 2.08121 A14 2.12611 0.00010 0.00000 0.00013 0.00013 2.12624 A15 2.09743 -0.00017 0.00000 -0.00053 -0.00053 2.09689 A16 2.05901 0.00008 0.00000 0.00043 0.00043 2.05944 A17 2.12485 0.00064 0.00000 -0.00102 -0.00102 2.12383 A18 2.04881 -0.00020 0.00000 -0.00009 -0.00009 2.04872 A19 2.10331 -0.00043 0.00000 0.00108 0.00108 2.10439 A20 2.20321 0.00144 0.00000 0.00178 0.00178 2.20499 A21 1.98728 -0.00054 0.00000 -0.00106 -0.00106 1.98622 A22 1.72710 -0.00061 0.00000 0.00140 0.00140 1.72850 A23 2.00930 -0.00081 0.00000 -0.00016 -0.00016 2.00914 A24 1.89325 0.00001 0.00000 -0.00335 -0.00335 1.88990 A25 2.26006 0.00183 0.00000 0.00038 0.00038 2.26044 A26 2.01986 -0.00093 0.00000 -0.00040 -0.00041 2.01946 A27 1.99646 -0.00086 0.00000 -0.00041 -0.00041 1.99604 A28 2.07303 -0.00039 0.00000 -0.00029 -0.00029 2.07274 A29 2.17661 0.00056 0.00000 0.00058 0.00058 2.17719 A30 2.03208 -0.00016 0.00000 -0.00034 -0.00034 2.03174 A31 2.13459 0.00008 0.00000 0.00015 0.00015 2.13474 A32 2.06962 -0.00004 0.00000 -0.00003 -0.00003 2.06960 A33 2.07896 -0.00005 0.00000 -0.00012 -0.00012 2.07884 A34 2.08604 0.00001 0.00000 0.00009 0.00009 2.08613 A35 2.10998 0.00000 0.00000 -0.00007 -0.00007 2.10991 A36 2.08716 -0.00001 0.00000 -0.00002 -0.00002 2.08714 A37 2.09337 -0.00002 0.00000 -0.00020 -0.00020 2.09317 A38 2.09487 0.00003 0.00000 0.00026 0.00026 2.09513 A39 2.09488 -0.00001 0.00000 -0.00006 -0.00006 2.09482 A40 2.09611 -0.00001 0.00000 0.00011 0.00011 2.09622 A41 2.08263 -0.00000 0.00000 0.00001 0.00001 2.08264 A42 2.10442 0.00001 0.00000 -0.00012 -0.00012 2.10430 A43 2.12403 0.00010 0.00000 0.00022 0.00022 2.12425 A44 2.08603 -0.00007 0.00000 0.00013 0.00013 2.08615 A45 2.07294 -0.00002 0.00000 -0.00034 -0.00034 2.07260 A46 2.07842 0.00001 0.00000 0.00007 0.00007 2.07849 A47 2.07919 -0.00003 0.00000 -0.00010 -0.00010 2.07909 A48 2.12558 0.00002 0.00000 0.00003 0.00003 2.12561 A49 2.12075 0.00013 0.00000 0.00002 0.00002 2.12077 A50 2.08519 -0.00005 0.00000 0.00004 0.00004 2.08522 A51 2.07713 -0.00007 0.00000 -0.00005 -0.00005 2.07708 A52 2.09809 -0.00000 0.00000 0.00001 0.00001 2.09810 A53 2.07739 0.00000 0.00000 -0.00002 -0.00002 2.07737 A54 2.10767 0.00000 0.00000 0.00001 0.00001 2.10769 A55 1.59788 -0.00004 0.00000 -0.00440 -0.00441 1.59347 A56 1.56758 -0.00008 0.00000 0.01422 0.01423 1.58181 D1 -3.08047 -0.00021 0.00000 -0.01038 -0.01038 -3.09085 D2 -1.00654 -0.00021 0.00000 -0.01048 -0.01048 -1.01702 D3 1.12990 -0.00021 0.00000 -0.01045 -0.01045 1.11945 D4 -0.07182 0.00031 0.00000 0.01086 0.01086 -0.06096 D5 3.07440 0.00024 0.00000 0.00960 0.00960 3.08399 D6 -3.13612 -0.00004 0.00000 -0.00044 -0.00044 -3.13656 D7 -0.00175 0.00002 0.00000 0.00030 0.00030 -0.00145 D8 0.00071 0.00003 0.00000 0.00086 0.00086 0.00157 D9 3.13508 0.00009 0.00000 0.00160 0.00160 3.13668 D10 3.13139 0.00006 0.00000 0.00068 0.00068 3.13207 D11 -0.01860 0.00008 0.00000 0.00100 0.00100 -0.01760 D12 -0.00584 -0.00000 0.00000 -0.00051 -0.00051 -0.00635 D13 3.12735 0.00002 0.00000 -0.00019 -0.00019 3.12717 D14 0.01100 0.00001 0.00000 -0.00002 -0.00002 0.01098 D15 3.11339 0.00014 0.00000 0.00085 0.00085 3.11424 D16 -3.12350 -0.00005 0.00000 -0.00075 -0.00075 -3.12425 D17 -0.02110 0.00009 0.00000 0.00012 0.00012 -0.02098 D18 -3.03945 -0.00012 0.00000 -0.00093 -0.00093 -3.04038 D19 -0.01689 -0.00007 0.00000 -0.00114 -0.00114 -0.01802 D20 0.14051 -0.00025 0.00000 -0.00176 -0.00176 0.13875 D21 -3.12011 -0.00020 0.00000 -0.00197 -0.00197 -3.12208 D22 -2.63058 -0.00017 0.00000 -0.00325 -0.00325 -2.63383 D23 0.96259 -0.00011 0.00000 -0.00456 -0.00456 0.95803 D24 -0.52087 0.00017 0.00000 -0.00546 -0.00546 -0.52633 D25 0.63370 -0.00024 0.00000 -0.00295 -0.00295 0.63076 D26 -2.05631 -0.00018 0.00000 -0.00425 -0.00425 -2.06057 D27 2.74341 0.00010 0.00000 -0.00516 -0.00516 2.73825 D28 0.01160 0.00010 0.00000 0.00150 0.00150 0.01309 D29 -3.11332 0.00003 0.00000 0.00092 0.00092 -3.11241 D30 3.03571 0.00023 0.00000 0.00114 0.00114 3.03685 D31 -0.08921 0.00015 0.00000 0.00056 0.00056 -0.08865 D32 0.55443 -0.00034 0.00000 0.00156 0.00156 0.55598 D33 -2.72068 -0.00009 0.00000 -0.00273 -0.00273 -2.72341 D34 -3.04364 -0.00033 0.00000 0.00269 0.00269 -3.04095 D35 -0.03556 -0.00007 0.00000 -0.00160 -0.00160 -0.03716 D36 -1.48125 -0.00055 0.00000 0.00152 0.00153 -1.47973 D37 1.52683 -0.00029 0.00000 -0.00276 -0.00276 1.52406 D38 -2.79918 -0.00057 0.00000 0.03843 0.03843 -2.76075 D39 -0.47576 0.00076 0.00000 0.03960 0.03960 -0.43616 D40 -3.04697 0.00016 0.00000 -0.00698 -0.00698 -3.05396 D41 0.15497 0.00005 0.00000 -0.00600 -0.00600 0.14897 D42 0.22667 -0.00009 0.00000 -0.00274 -0.00274 0.22393 D43 -2.85457 -0.00019 0.00000 -0.00176 -0.00176 -2.85633 D44 -3.10462 -0.00020 0.00000 0.00220 0.00220 -3.10242 D45 0.04221 -0.00018 0.00000 0.00120 0.00119 0.04341 D46 -0.01842 -0.00008 0.00000 0.00133 0.00133 -0.01709 D47 3.12841 -0.00006 0.00000 0.00032 0.00032 3.12873 D48 3.09294 0.00021 0.00000 -0.00191 -0.00191 3.09103 D49 -0.02756 0.00022 0.00000 -0.00206 -0.00206 -0.02962 D50 0.01042 0.00011 0.00000 -0.00094 -0.00094 0.00947 D51 -3.11008 0.00013 0.00000 -0.00109 -0.00109 -3.11117 D52 0.01217 -0.00002 0.00000 -0.00074 -0.00074 0.01143 D53 -3.13241 0.00002 0.00000 -0.00093 -0.00093 -3.13334 D54 -3.13469 -0.00004 0.00000 0.00027 0.00027 -3.13442 D55 0.00392 0.00000 0.00000 0.00008 0.00008 0.00400 D56 0.00265 0.00009 0.00000 -0.00027 -0.00027 0.00237 D57 3.13210 0.00007 0.00000 -0.00058 -0.00058 3.13152 D58 -3.13600 0.00005 0.00000 -0.00009 -0.00009 -3.13609 D59 -0.00655 0.00003 0.00000 -0.00039 -0.00039 -0.00694 D60 -0.01038 -0.00006 0.00000 0.00064 0.00064 -0.00974 D61 3.12268 -0.00013 0.00000 0.00011 0.00011 3.12279 D62 -3.13984 -0.00004 0.00000 0.00094 0.00094 -3.13889 D63 -0.00678 -0.00011 0.00000 0.00041 0.00041 -0.00637 D64 0.01308 -0.00006 0.00000 -0.00189 -0.00189 0.01118 D65 -3.12810 -0.00007 0.00000 -0.00180 -0.00180 -3.12990 D66 -3.14066 -0.00008 0.00000 -0.00220 -0.00220 3.14032 D67 0.00135 -0.00009 0.00000 -0.00210 -0.00210 -0.00076 D68 0.00349 -0.00004 0.00000 -0.00000 -0.00000 0.00349 D69 3.12415 -0.00006 0.00000 0.00015 0.00015 3.12430 D70 -3.12945 0.00003 0.00000 0.00053 0.00053 -3.12892 D71 -0.00880 0.00001 0.00000 0.00068 0.00068 -0.00812 D72 1.63605 0.00005 0.00000 -0.03719 -0.03719 1.59887 D73 -0.00049 -0.00007 0.00000 -0.00070 -0.00070 -0.00118 D74 -3.13353 -0.00009 0.00000 -0.00102 -0.00102 -3.13456 D75 3.12451 0.00001 0.00000 -0.00012 -0.00012 3.12439 D76 -0.00854 -0.00001 0.00000 -0.00045 -0.00045 -0.00898 Item Value Threshold Converged? Maximum Force 0.001825 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.062966 0.001800 NO RMS Displacement 0.010364 0.001200 NO Predicted change in Energy=-1.046680D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176375 0.300875 1.014182 2 8 0 -0.241255 -0.702015 1.411860 3 6 0 0.955684 -0.301566 1.931774 4 6 0 1.367061 1.028047 2.041901 5 6 0 2.614854 1.322738 2.584285 6 6 0 3.486204 0.319318 3.016129 7 6 0 4.758745 0.637370 3.708181 8 6 0 5.913635 -0.119871 3.686379 9 6 0 6.434663 -0.953541 2.649558 10 6 0 7.603365 -1.723793 2.911986 11 6 0 8.191668 -2.513952 1.955531 12 6 0 7.641042 -2.564221 0.665240 13 6 0 6.498512 -1.807066 0.361221 14 6 0 5.912140 -1.026229 1.327505 15 1 0 5.043776 -0.440274 1.065496 16 1 0 6.093054 -1.839464 -0.639969 17 7 0 8.248172 -3.368825 -0.336528 18 8 0 9.262514 -4.032779 -0.047956 19 8 0 7.752379 -3.390967 -1.479578 20 1 0 9.074078 -3.094997 2.181982 21 1 0 8.038075 -1.684829 3.904133 22 1 0 6.585679 0.021409 4.528078 23 1 0 4.635822 1.262087 4.582560 24 6 0 3.047252 -1.009421 2.903726 25 6 0 1.806574 -1.319431 2.371661 26 1 0 1.477355 -2.348920 2.296588 27 1 0 3.684165 -1.812331 3.253347 28 1 0 2.950067 2.348498 2.649187 29 1 0 0.732773 1.836616 1.706190 30 1 0 -2.063749 -0.234472 0.684991 31 1 0 -1.433928 0.954229 1.851331 32 1 0 -0.785553 0.900174 0.188060 33 8 0 5.193299 2.600712 2.755673 34 1 0 6.130579 2.522378 2.970717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427720 0.000000 3 C 2.398037 1.365039 0.000000 4 C 2.837967 2.444739 1.396148 0.000000 5 C 4.228811 3.692095 2.411842 1.392124 0.000000 6 C 5.074227 4.184585 2.822208 2.437660 1.397352 7 C 6.526600 5.662777 4.301220 3.799031 2.515778 8 C 7.588537 6.587488 5.262407 4.969241 3.765327 9 C 7.885171 6.794339 5.564126 5.475083 4.447095 10 C 9.207865 8.051861 6.868421 6.871765 5.854399 11 C 9.826984 8.642504 7.566682 7.689504 6.798263 12 C 9.277789 8.133625 7.170616 7.359512 6.637300 13 C 7.985841 6.910096 5.954503 6.098716 5.460814 14 C 7.218477 6.162507 5.045466 5.038665 4.239013 15 H 6.264360 5.302832 4.181169 4.077691 3.363717 16 H 7.756408 6.754795 5.947400 6.144107 5.700281 17 N 10.203587 9.068577 8.230046 8.505239 7.891526 18 O 11.352493 10.175789 9.319051 9.608207 8.933177 19 O 9.978536 8.915664 8.208336 8.526475 8.070202 20 H 10.861284 9.648569 8.589190 8.741695 7.835803 21 H 9.859053 8.701992 7.480901 7.438416 6.340251 22 H 8.524966 7.539309 6.208217 5.867569 4.608605 23 H 6.887589 6.139782 4.797405 4.146628 2.842727 24 C 4.808978 3.624147 2.412552 2.777959 2.393320 25 C 3.655971 2.344360 1.397699 2.410926 2.771206 26 H 3.963365 2.539421 2.144036 3.388353 3.854575 27 H 5.753638 4.475802 3.387267 3.860612 3.379309 28 H 4.888100 4.584882 3.393388 2.149021 1.081093 29 H 2.546021 2.734960 2.161574 1.081114 2.139474 30 H 1.087380 2.017033 3.267407 3.899438 5.284084 31 H 1.092714 2.087762 2.700692 2.808435 4.131060 32 H 1.092877 2.088290 2.741646 2.843734 4.181294 33 O 6.992480 6.499862 5.201866 4.197956 2.882875 34 H 7.883824 7.309378 5.986117 5.078073 3.734807 6 7 8 9 10 6 C 0.000000 7 C 1.483055 0.000000 8 C 2.556275 1.381181 0.000000 9 C 3.232330 2.541729 1.428802 0.000000 10 C 4.597408 3.781651 2.455084 1.424086 0.000000 11 C 5.594075 4.978712 3.730535 2.450228 1.373047 12 C 5.577110 5.274212 4.252772 2.826156 2.399085 13 C 4.543571 4.494908 3.774306 2.443168 2.781014 14 C 3.247631 3.124980 2.527009 1.423425 2.420211 15 H 2.609210 2.868160 2.779989 2.169623 3.407117 16 H 4.982274 5.178947 4.659021 3.423820 3.861451 17 N 6.893405 6.677228 5.673583 4.247248 3.697939 18 O 7.854624 7.496853 6.361690 4.975443 4.104321 19 O 7.223423 7.218184 6.384995 4.972643 4.699735 20 H 6.601339 5.906094 4.593799 3.430885 2.139183 21 H 5.052196 4.023060 2.647594 2.163255 1.083904 22 H 3.461428 2.095072 1.086306 2.121832 2.587116 23 H 2.159662 1.081629 2.084647 3.446931 4.529085 24 C 1.403874 2.507644 3.101612 3.397393 4.611786 25 C 2.433515 3.785587 4.476089 4.650840 5.835945 26 H 3.416534 4.655968 5.155652 5.162032 6.188497 27 H 2.153924 2.713417 2.832397 2.944032 3.935034 28 H 2.130647 2.705687 3.993913 4.800612 6.189168 29 H 3.405806 4.653451 5.881354 6.417669 7.831698 30 H 6.045070 7.513069 8.524091 8.752120 10.031485 31 H 5.095839 6.472827 7.649038 8.135815 9.485224 32 H 5.155897 6.572637 7.626129 7.850271 9.202115 33 O 2.861253 2.225044 2.964233 3.766294 4.953201 34 H 3.442129 2.445207 2.746037 3.503944 4.494721 11 12 13 14 15 11 C 0.000000 12 C 1.403769 0.000000 13 C 2.430698 1.403954 0.000000 14 C 2.793562 2.406890 1.373770 0.000000 15 H 3.873181 3.378927 2.116691 1.079837 0.000000 16 H 3.405251 2.150606 1.080660 2.136594 2.442812 17 N 2.446944 1.421103 2.446887 3.703216 4.561824 18 O 2.732674 2.300975 3.572245 4.707042 5.651869 19 O 3.572409 2.301336 2.733032 4.105871 4.745579 20 H 1.080528 2.153096 3.406975 3.873989 4.953527 21 H 2.123225 3.379556 3.864897 3.404757 4.309595 22 H 3.952879 4.766633 4.551221 3.434366 3.818388 23 H 5.814103 6.246389 5.541572 4.178608 3.928638 24 C 5.443134 5.341454 4.360248 3.269914 2.772927 25 C 6.509184 6.205030 5.127762 4.246399 3.599787 26 H 6.724994 6.379552 5.408443 4.728207 4.228223 27 H 4.742803 4.787537 4.035464 3.048064 2.918523 28 H 7.183241 7.076446 5.924100 4.680758 3.830005 29 H 8.638561 8.256823 6.951914 5.930019 4.917262 30 H 10.582244 9.980536 8.711497 8.040802 7.120678 31 H 10.231874 9.805172 8.530462 7.626357 6.672543 32 H 9.765792 9.123444 7.772820 7.061759 6.045475 33 O 5.982494 6.085877 5.183193 3.963723 3.482334 34 H 5.535640 5.785345 5.068425 3.916692 3.686233 16 17 18 19 20 16 H 0.000000 17 N 2.659991 0.000000 18 O 3.899563 1.246195 0.000000 19 O 2.421872 1.246139 2.177607 0.000000 20 H 4.292584 2.664582 2.426431 3.904037 0.000000 21 H 4.945289 4.567624 4.757219 5.654810 2.455134 22 H 5.514910 6.158081 6.673977 7.006955 4.626908 23 H 6.246435 7.661060 8.419238 8.253082 6.666714 24 C 4.745909 6.566247 7.515491 6.857356 6.418191 25 C 5.264434 7.282067 8.295050 7.380780 7.483665 26 H 5.494323 7.336038 8.303070 7.397379 7.634131 27 H 4.578361 6.011658 6.851786 6.437626 5.643068 28 H 6.183521 8.346986 9.372420 8.546950 8.206913 29 H 6.910184 9.367525 10.501587 9.314055 9.701781 30 H 8.418133 10.826051 11.968651 10.535900 11.596326 31 H 8.406353 10.826753 11.953721 10.694107 11.266045 32 H 7.450267 10.005384 11.196132 9.700061 10.823559 33 O 5.661723 7.384398 8.271763 7.770872 6.915973 34 H 5.662519 7.080137 7.867115 7.576477 6.390712 21 22 23 24 25 21 H 0.000000 22 H 2.325943 0.000000 23 H 4.551912 2.311751 0.000000 24 C 5.134716 4.027605 3.240647 0.000000 25 C 6.427566 5.411824 4.422325 1.385092 0.000000 26 H 6.787361 6.057473 5.314222 2.151150 1.083452 27 H 4.404125 3.661465 3.482026 1.082847 2.132058 28 H 6.612899 4.707786 2.785676 3.368954 3.852051 29 H 8.402319 6.746446 4.882354 3.858864 3.399490 30 H 10.701087 9.468231 7.893985 5.625448 4.359059 31 H 10.044774 8.505835 6.663052 5.004441 3.992634 32 H 9.917048 8.599014 6.988127 5.070679 4.051404 33 O 5.270444 3.425339 2.332427 4.202440 5.194699 34 H 4.712791 2.981163 2.533904 4.688816 5.815100 26 27 28 29 30 26 H 0.000000 27 H 2.464412 0.000000 28 H 4.935477 4.268068 0.000000 29 H 4.292049 4.941582 2.463262 0.000000 30 H 4.428042 6.490348 5.972282 3.626678 0.000000 31 H 4.425451 5.984512 4.669044 2.343986 1.780459 32 H 4.485895 6.060697 4.702089 2.342426 1.779928 33 O 6.206275 4.690428 2.259876 4.645594 8.061683 34 H 6.770264 4.985431 3.201448 5.586198 8.942694 31 32 33 34 31 H 0.000000 32 H 1.785997 0.000000 33 O 6.888315 6.725409 0.000000 34 H 7.806016 7.629391 0.964818 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.637410 -2.170237 0.384420 2 8 0 4.470398 -2.124596 -0.436789 3 6 0 3.648684 -1.039403 -0.334446 4 6 0 3.827975 0.008110 0.570983 5 6 0 2.922573 1.065362 0.592757 6 6 0 1.818929 1.108103 -0.263243 7 6 0 0.927937 2.291959 -0.327040 8 6 0 -0.415620 2.288741 -0.647203 9 6 0 -1.405304 1.286886 -0.405774 10 6 0 -2.714487 1.475865 -0.933361 11 6 0 -3.732647 0.582706 -0.707810 12 6 0 -3.493528 -0.554546 0.079623 13 6 0 -2.220690 -0.769255 0.631773 14 6 0 -1.206177 0.125773 0.393166 15 1 0 -0.240258 -0.052233 0.841901 16 1 0 -2.052114 -1.638824 1.250850 17 7 0 -4.542646 -1.479786 0.330249 18 8 0 -5.665982 -1.271405 -0.167441 19 8 0 -4.314713 -2.476964 1.041969 20 1 0 -4.715741 0.745074 -1.125785 21 1 0 -2.908403 2.355128 -1.536801 22 1 0 -0.809711 3.223594 -1.035535 23 1 0 1.446871 3.218235 -0.533537 24 6 0 1.664361 0.048339 -1.170917 25 6 0 2.559159 -1.008229 -1.209390 26 1 0 2.431820 -1.816673 -1.919370 27 1 0 0.836227 0.060777 -1.868483 28 1 0 3.041178 1.867030 1.308315 29 1 0 4.658544 0.009683 1.263052 30 1 0 6.162013 -3.080611 0.104409 31 1 0 6.281969 -1.306891 0.202209 32 1 0 5.373433 -2.213632 1.444049 33 8 0 1.144235 3.005484 1.769366 34 1 0 0.309734 3.486646 1.714916 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5580996 0.1539852 0.1315460 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1419.5920256913 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.02D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.24D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000544 0.000160 -0.000284 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 20924643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1973. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1748 19. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1973. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1933 1851. Error on total polarization charges = 0.02535 SCF Done: E(RB3LYP) = -935.941619006 A.U. after 13 cycles NFock= 13 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 0.000127785 -0.000004626 -0.000269423 2 8 -0.000301431 -0.000004492 0.000666439 3 6 0.000191062 0.000024766 -0.000407671 4 6 -0.000033013 -0.000026345 -0.000019866 5 6 0.000113302 -0.000256985 -0.000244294 6 6 -0.000737224 0.001508950 0.000385208 7 6 0.000108413 -0.001173809 -0.000591720 8 6 0.000224382 0.000517142 -0.000330090 9 6 0.000422446 -0.000314742 0.000312207 10 6 -0.000065459 0.000042495 0.000049190 11 6 0.000010857 -0.000045378 -0.000049417 12 6 -0.000048418 0.000005786 0.000101048 13 6 -0.000105637 -0.000197778 0.000005828 14 6 0.000050182 -0.000283909 -0.000024199 15 1 0.000151057 0.000184414 -0.000039021 16 1 0.000083349 0.000102160 -0.000038304 17 7 -0.000026870 -0.000108029 -0.000002073 18 8 0.000029747 0.000037409 -0.000000584 19 8 -0.000054512 -0.000067886 0.000032939 20 1 0.000012467 0.000012484 -0.000006762 21 1 0.000064942 0.000089733 -0.000032491 22 1 0.000025671 0.000080795 -0.000036207 23 1 0.000119076 -0.000205394 0.000080892 24 6 0.000020819 0.000015664 0.000106648 25 6 0.000042460 -0.000005675 -0.000109883 26 1 0.000038299 -0.000003353 -0.000073723 27 1 -0.000042733 0.000002893 0.000081092 28 1 -0.000245749 -0.000069456 0.000216289 29 1 -0.000009202 0.000010768 0.000015801 30 1 0.000025725 0.000000711 -0.000074621 31 1 -0.000068952 -0.000046487 0.000019037 32 1 0.000036857 0.000056709 0.000057982 33 8 -0.000135702 0.000122261 0.000200437 34 1 -0.000023996 -0.000000797 0.000019311 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508950 RMS 0.000263337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001773399 RMS 0.000263648 Search for a saddle point. Step number 64 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 35 36 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 --- -0.01393 0.00139 0.00234 0.00423 0.00641 Eigenvalues --- 0.00866 0.01274 0.01482 0.01532 0.01649 Eigenvalues --- 0.01741 0.01771 0.01807 0.01902 0.02000 Eigenvalues --- 0.02111 0.02203 0.02282 0.02333 0.02461 Eigenvalues --- 0.02537 0.02598 0.02686 0.02816 0.02904 Eigenvalues --- 0.03060 0.03294 0.03791 0.04684 0.06405 Eigenvalues --- 0.08520 0.08557 0.09692 0.10862 0.10905 Eigenvalues --- 0.11058 0.11250 0.11382 0.11564 0.11792 Eigenvalues --- 0.12077 0.12430 0.12579 0.12757 0.14624 Eigenvalues --- 0.17331 0.17575 0.17697 0.18272 0.18563 Eigenvalues --- 0.18975 0.19157 0.19725 0.19996 0.21880 Eigenvalues --- 0.21985 0.23241 0.24860 0.25627 0.27286 Eigenvalues --- 0.28098 0.31619 0.32103 0.32404 0.32882 Eigenvalues --- 0.33070 0.33826 0.34171 0.34755 0.35199 Eigenvalues --- 0.35337 0.35477 0.35523 0.35593 0.35867 Eigenvalues --- 0.36166 0.36522 0.36613 0.37175 0.38655 Eigenvalues --- 0.39374 0.40334 0.40763 0.42809 0.43698 Eigenvalues --- 0.44124 0.44640 0.46076 0.46243 0.48496 Eigenvalues --- 0.48577 0.51847 0.51880 0.52132 0.64432 Eigenvalues --- 1.84459 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D26 D32 1 -0.79660 -0.23922 0.19155 0.15912 0.15019 D41 D36 D33 D37 D43 1 -0.14493 0.14466 0.13265 0.12712 -0.12693 RFO step: Lambda0=2.101751196D-08 Lambda=-1.95836010D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00824947 RMS(Int)= 0.00016303 Iteration 2 RMS(Cart)= 0.00015829 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69800 -0.00000 0.00000 -0.00002 -0.00002 2.69798 R2 2.05485 0.00000 0.00000 0.00000 0.00000 2.05485 R3 2.06493 0.00000 0.00000 0.00003 0.00003 2.06496 R4 2.06524 0.00000 0.00000 -0.00001 -0.00001 2.06522 R5 2.57955 0.00001 0.00000 0.00005 0.00005 2.57960 R6 2.63834 -0.00007 0.00000 -0.00008 -0.00008 2.63825 R7 2.64127 -0.00006 0.00000 0.00001 0.00001 2.64127 R8 2.63073 0.00005 0.00000 0.00012 0.00012 2.63085 R9 2.04301 0.00001 0.00000 -0.00001 -0.00001 2.04300 R10 2.64061 -0.00006 0.00000 -0.00018 -0.00018 2.64044 R11 2.04297 -0.00013 0.00000 -0.00009 -0.00009 2.04288 R12 2.80257 0.00033 0.00000 0.00036 0.00036 2.80293 R13 2.65294 0.00004 0.00000 0.00001 0.00001 2.65294 R14 2.61005 0.00061 0.00000 0.00042 0.00042 2.61047 R15 2.04398 -0.00006 0.00000 -0.00021 -0.00021 2.04377 R16 4.20472 -0.00001 0.00000 -0.00481 -0.00481 4.19992 R17 2.70004 0.00027 0.00000 -0.00006 -0.00006 2.69998 R18 2.05282 -0.00000 0.00000 -0.00001 -0.00001 2.05281 R19 2.69113 -0.00002 0.00000 0.00011 0.00011 2.69124 R20 2.68988 0.00004 0.00000 0.00009 0.00009 2.68997 R21 2.59468 0.00002 0.00000 -0.00006 -0.00006 2.59463 R22 2.04828 -0.00000 0.00000 0.00001 0.00001 2.04829 R23 2.65274 -0.00008 0.00000 0.00003 0.00003 2.65277 R24 2.04190 0.00000 0.00000 0.00001 0.00001 2.04191 R25 2.65309 -0.00002 0.00000 0.00008 0.00008 2.65317 R26 2.68549 0.00003 0.00000 -0.00012 -0.00012 2.68537 R27 2.59605 0.00005 0.00000 -0.00000 -0.00000 2.59605 R28 2.04215 0.00000 0.00000 0.00001 0.00001 2.04216 R29 2.04060 -0.00001 0.00000 0.00004 0.00004 2.04063 R30 2.35497 0.00000 0.00000 0.00008 0.00008 2.35504 R31 2.35486 -0.00001 0.00000 0.00006 0.00006 2.35493 R32 4.40765 -0.00002 0.00000 -0.00611 -0.00611 4.40154 R33 2.61745 -0.00000 0.00000 -0.00001 -0.00001 2.61743 R34 2.04629 0.00000 0.00000 0.00001 0.00001 2.04629 R35 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 R36 1.82324 -0.00002 0.00000 -0.00018 -0.00018 1.82306 A1 1.84730 0.00001 0.00000 0.00001 0.00001 1.84731 A2 1.94012 0.00001 0.00000 0.00007 0.00007 1.94019 A3 1.94070 -0.00000 0.00000 -0.00004 -0.00004 1.94066 A4 1.91130 -0.00000 0.00000 -0.00007 -0.00007 1.91122 A5 1.91024 -0.00000 0.00000 0.00006 0.00006 1.91030 A6 1.91296 -0.00000 0.00000 -0.00002 -0.00002 1.91294 A7 2.06501 -0.00001 0.00000 -0.00003 -0.00003 2.06498 A8 2.17461 0.00003 0.00000 0.00002 0.00002 2.17464 A9 2.02644 0.00002 0.00000 0.00000 0.00000 2.02645 A10 2.08212 -0.00005 0.00000 -0.00002 -0.00002 2.08210 A11 2.09028 0.00003 0.00000 0.00006 0.00006 2.09034 A12 2.11168 -0.00001 0.00000 0.00005 0.00005 2.11173 A13 2.08121 -0.00002 0.00000 -0.00011 -0.00011 2.08110 A14 2.12624 0.00008 0.00000 -0.00008 -0.00008 2.12617 A15 2.09689 -0.00015 0.00000 -0.00054 -0.00054 2.09635 A16 2.05944 0.00007 0.00000 0.00062 0.00062 2.06006 A17 2.12383 0.00069 0.00000 0.00047 0.00047 2.12430 A18 2.04872 -0.00017 0.00000 0.00006 0.00006 2.04878 A19 2.10439 -0.00051 0.00000 -0.00039 -0.00039 2.10400 A20 2.20499 0.00127 0.00000 -0.00036 -0.00036 2.20463 A21 1.98622 -0.00043 0.00000 0.00021 0.00022 1.98644 A22 1.72850 -0.00061 0.00000 0.00235 0.00235 1.73085 A23 2.00914 -0.00078 0.00000 -0.00058 -0.00058 2.00856 A24 1.88990 0.00015 0.00000 -0.00004 -0.00004 1.88985 A25 2.26044 0.00177 0.00000 -0.00016 -0.00016 2.26028 A26 2.01946 -0.00090 0.00000 0.00037 0.00037 2.01982 A27 1.99604 -0.00083 0.00000 -0.00002 -0.00002 1.99602 A28 2.07274 -0.00037 0.00000 0.00004 0.00004 2.07278 A29 2.17719 0.00049 0.00000 0.00008 0.00008 2.17727 A30 2.03174 -0.00011 0.00000 -0.00007 -0.00007 2.03167 A31 2.13474 0.00007 0.00000 0.00005 0.00005 2.13479 A32 2.06960 -0.00004 0.00000 -0.00004 -0.00004 2.06955 A33 2.07884 -0.00004 0.00000 -0.00001 -0.00001 2.07883 A34 2.08613 -0.00000 0.00000 -0.00001 -0.00001 2.08612 A35 2.10991 0.00001 0.00000 0.00003 0.00003 2.10994 A36 2.08714 -0.00000 0.00000 -0.00003 -0.00003 2.08712 A37 2.09317 0.00000 0.00000 -0.00003 -0.00003 2.09314 A38 2.09513 -0.00002 0.00000 0.00001 0.00001 2.09514 A39 2.09482 0.00002 0.00000 0.00002 0.00002 2.09484 A40 2.09622 -0.00002 0.00000 0.00003 0.00003 2.09624 A41 2.08264 0.00001 0.00000 -0.00009 -0.00009 2.08254 A42 2.10430 0.00001 0.00000 0.00006 0.00006 2.10436 A43 2.12425 0.00005 0.00000 -0.00001 -0.00001 2.12424 A44 2.08615 -0.00005 0.00000 -0.00002 -0.00002 2.08613 A45 2.07260 0.00000 0.00000 0.00004 0.00004 2.07263 A46 2.07849 -0.00001 0.00000 0.00007 0.00007 2.07856 A47 2.07909 -0.00001 0.00000 -0.00002 -0.00002 2.07907 A48 2.12561 0.00001 0.00000 -0.00005 -0.00005 2.12555 A49 2.12077 0.00011 0.00000 -0.00000 -0.00000 2.12077 A50 2.08522 -0.00005 0.00000 -0.00001 -0.00001 2.08522 A51 2.07708 -0.00007 0.00000 0.00001 0.00001 2.07709 A52 2.09810 -0.00000 0.00000 -0.00002 -0.00002 2.09809 A53 2.07737 0.00000 0.00000 0.00003 0.00003 2.07740 A54 2.10769 -0.00000 0.00000 -0.00001 -0.00001 2.10767 A55 1.59347 -0.00002 0.00000 -0.00364 -0.00366 1.58981 A56 1.58181 -0.00009 0.00000 0.01845 0.01846 1.60028 D1 -3.09085 -0.00017 0.00000 -0.00691 -0.00691 -3.09776 D2 -1.01702 -0.00017 0.00000 -0.00695 -0.00695 -1.02397 D3 1.11945 -0.00017 0.00000 -0.00696 -0.00696 1.11249 D4 -0.06096 0.00026 0.00000 0.00785 0.00785 -0.05310 D5 3.08399 0.00021 0.00000 0.00706 0.00706 3.09105 D6 -3.13656 -0.00004 0.00000 -0.00112 -0.00112 -3.13768 D7 -0.00145 0.00001 0.00000 -0.00045 -0.00045 -0.00190 D8 0.00157 0.00002 0.00000 -0.00030 -0.00030 0.00127 D9 3.13668 0.00007 0.00000 0.00038 0.00038 3.13706 D10 3.13207 0.00006 0.00000 0.00087 0.00087 3.13295 D11 -0.01760 0.00007 0.00000 0.00129 0.00129 -0.01631 D12 -0.00635 0.00000 0.00000 0.00012 0.00012 -0.00623 D13 3.12717 0.00002 0.00000 0.00053 0.00053 3.12770 D14 0.01098 0.00001 0.00000 0.00015 0.00015 0.01112 D15 3.11424 0.00011 0.00000 0.00025 0.00025 3.11449 D16 -3.12425 -0.00004 0.00000 -0.00052 -0.00052 -3.12476 D17 -0.02098 0.00007 0.00000 -0.00042 -0.00042 -0.02140 D18 -3.04038 -0.00010 0.00000 -0.00121 -0.00121 -3.04159 D19 -0.01802 -0.00005 0.00000 0.00018 0.00018 -0.01785 D20 0.13875 -0.00020 0.00000 -0.00128 -0.00128 0.13747 D21 -3.12208 -0.00015 0.00000 0.00010 0.00011 -3.12197 D22 -2.63383 -0.00021 0.00000 0.00432 0.00432 -2.62951 D23 0.95803 -0.00010 0.00000 0.00630 0.00630 0.96433 D24 -0.52633 0.00021 0.00000 0.00627 0.00627 -0.52006 D25 0.63076 -0.00028 0.00000 0.00286 0.00286 0.63361 D26 -2.06057 -0.00017 0.00000 0.00483 0.00483 -2.05574 D27 2.73825 0.00014 0.00000 0.00481 0.00481 2.74306 D28 0.01309 0.00008 0.00000 -0.00036 -0.00036 0.01273 D29 -3.11241 0.00002 0.00000 -0.00055 -0.00055 -3.11295 D30 3.03685 0.00021 0.00000 0.00107 0.00107 3.03792 D31 -0.08865 0.00014 0.00000 0.00089 0.00088 -0.08777 D32 0.55598 -0.00034 0.00000 -0.00313 -0.00313 0.55285 D33 -2.72341 -0.00003 0.00000 -0.00136 -0.00136 -2.72476 D34 -3.04095 -0.00037 0.00000 -0.00495 -0.00495 -3.04590 D35 -0.03716 -0.00006 0.00000 -0.00318 -0.00318 -0.04033 D36 -1.47973 -0.00054 0.00000 -0.00622 -0.00622 -1.48595 D37 1.52406 -0.00024 0.00000 -0.00444 -0.00444 1.51962 D38 -2.76075 -0.00055 0.00000 0.04720 0.04720 -2.71356 D39 -0.43616 0.00066 0.00000 0.04817 0.04817 -0.38799 D40 -3.05396 0.00022 0.00000 0.00291 0.00291 -3.05105 D41 0.14897 0.00009 0.00000 0.00189 0.00189 0.15087 D42 0.22393 -0.00007 0.00000 0.00113 0.00113 0.22506 D43 -2.85633 -0.00020 0.00000 0.00011 0.00011 -2.85621 D44 -3.10242 -0.00024 0.00000 -0.00340 -0.00340 -3.10582 D45 0.04341 -0.00020 0.00000 -0.00245 -0.00245 0.04096 D46 -0.01709 -0.00009 0.00000 -0.00246 -0.00246 -0.01955 D47 3.12873 -0.00005 0.00000 -0.00151 -0.00151 3.12722 D48 3.09103 0.00024 0.00000 0.00398 0.00398 3.09501 D49 -0.02962 0.00025 0.00000 0.00386 0.00386 -0.02576 D50 0.00947 0.00012 0.00000 0.00298 0.00298 0.01245 D51 -3.11117 0.00013 0.00000 0.00286 0.00286 -3.10831 D52 0.01143 -0.00001 0.00000 0.00010 0.00010 0.01153 D53 -3.13334 0.00004 0.00000 0.00091 0.00091 -3.13243 D54 -3.13442 -0.00005 0.00000 -0.00085 -0.00085 -3.13527 D55 0.00400 -0.00000 0.00000 -0.00004 -0.00004 0.00396 D56 0.00237 0.00009 0.00000 0.00186 0.00186 0.00424 D57 3.13152 0.00008 0.00000 0.00204 0.00204 3.13356 D58 -3.13609 0.00005 0.00000 0.00107 0.00107 -3.13502 D59 -0.00694 0.00003 0.00000 0.00124 0.00124 -0.00570 D60 -0.00974 -0.00007 0.00000 -0.00135 -0.00135 -0.01109 D61 3.12279 -0.00013 0.00000 -0.00181 -0.00181 3.12098 D62 -3.13889 -0.00005 0.00000 -0.00152 -0.00152 -3.14042 D63 -0.00637 -0.00011 0.00000 -0.00198 -0.00198 -0.00835 D64 0.01118 -0.00005 0.00000 -0.00612 -0.00612 0.00507 D65 -3.12990 -0.00007 0.00000 -0.00635 -0.00635 -3.13624 D66 3.14032 -0.00007 0.00000 -0.00595 -0.00595 3.13438 D67 -0.00076 -0.00009 0.00000 -0.00617 -0.00617 -0.00693 D68 0.00349 -0.00004 0.00000 -0.00115 -0.00115 0.00234 D69 3.12430 -0.00005 0.00000 -0.00104 -0.00104 3.12326 D70 -3.12892 0.00002 0.00000 -0.00069 -0.00069 -3.12961 D71 -0.00812 0.00000 0.00000 -0.00057 -0.00057 -0.00869 D72 1.59887 0.00014 0.00000 -0.04368 -0.04367 1.55520 D73 -0.00118 -0.00005 0.00000 0.00022 0.00022 -0.00097 D74 -3.13456 -0.00007 0.00000 -0.00021 -0.00021 -3.13476 D75 3.12439 0.00001 0.00000 0.00040 0.00040 3.12479 D76 -0.00898 -0.00001 0.00000 -0.00002 -0.00002 -0.00900 Item Value Threshold Converged? Maximum Force 0.001773 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.038705 0.001800 NO RMS Displacement 0.008248 0.001200 NO Predicted change in Energy=-9.856674D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170049 0.297322 1.006024 2 8 0 -0.238120 -0.704793 1.412991 3 6 0 0.958283 -0.303291 1.933389 4 6 0 1.368420 1.026635 2.043800 5 6 0 2.615240 1.322545 2.587917 6 6 0 3.486775 0.319967 3.021043 7 6 0 4.759101 0.638562 3.713647 8 6 0 5.915513 -0.116664 3.688745 9 6 0 6.435490 -0.948706 2.650135 10 6 0 7.604169 -1.719857 2.910336 11 6 0 8.189246 -2.511588 1.953245 12 6 0 7.635324 -2.562604 0.664376 13 6 0 6.494101 -1.802807 0.361841 14 6 0 5.911305 -1.019897 1.328609 15 1 0 5.044502 -0.431211 1.067479 16 1 0 6.087151 -1.834580 -0.638767 17 7 0 8.237629 -3.370752 -0.337358 18 8 0 9.254636 -4.032067 -0.051942 19 8 0 7.734940 -3.398814 -1.477298 20 1 0 9.071193 -3.093901 2.178259 21 1 0 8.040951 -1.680949 3.901580 22 1 0 6.588670 0.023827 4.529676 23 1 0 4.635286 1.258654 4.591049 24 6 0 3.049267 -1.009196 2.907974 25 6 0 1.809534 -1.320369 2.374407 26 1 0 1.481511 -2.350190 2.298661 27 1 0 3.686641 -1.811522 3.258106 28 1 0 2.948868 2.348762 2.653002 29 1 0 0.733746 1.834684 1.707582 30 1 0 -2.055014 -0.238631 0.671378 31 1 0 -1.433871 0.952629 1.839709 32 1 0 -0.772872 0.894697 0.181550 33 8 0 5.190887 2.605846 2.774041 34 1 0 6.133872 2.503750 2.950235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427708 0.000000 3 C 2.398028 1.365063 0.000000 4 C 2.837728 2.444736 1.396104 0.000000 5 C 4.228698 3.692183 2.411899 1.392188 0.000000 6 C 5.074133 4.184591 2.822182 2.437583 1.397259 7 C 6.527058 5.663024 4.301468 3.799435 2.516196 8 C 7.587725 6.587271 5.262151 4.968806 3.764963 9 C 7.880350 6.791693 5.561482 5.472186 4.444859 10 C 9.202299 8.048223 6.865048 6.868673 5.852314 11 C 9.817515 8.635790 7.560674 7.684458 6.795066 12 C 9.264475 8.124223 7.162245 7.352519 6.632921 13 C 7.972748 6.901692 5.946730 6.091580 5.456080 14 C 7.210042 6.158071 5.041003 5.033647 4.235202 15 H 6.257410 5.300974 4.178917 4.073340 3.359867 16 H 7.740626 6.745011 5.938528 6.135889 5.695006 17 N 10.186454 9.055902 8.219153 8.496644 7.886414 18 O 11.337414 10.165097 9.309929 9.600782 8.928735 19 O 9.956261 8.898382 8.193786 8.515592 8.064027 20 H 10.851615 9.641409 8.582934 8.736682 7.832761 21 H 9.855979 8.699941 7.479031 7.436735 6.339166 22 H 8.525763 7.539872 6.208781 5.868238 4.609256 23 H 6.890463 6.140461 4.798248 4.149063 2.845559 24 C 4.809057 3.624162 2.412536 2.777886 2.393289 25 C 3.656134 2.344385 1.397702 2.410873 2.771235 26 H 3.963711 2.539463 2.144058 3.388317 3.854607 27 H 5.753828 4.475829 3.387266 3.860547 3.379265 28 H 4.887373 4.584617 3.393178 2.148712 1.081048 29 H 2.545605 2.735005 2.161561 1.081109 2.139462 30 H 1.087381 2.017028 3.267540 3.899274 5.284096 31 H 1.092731 2.087812 2.703427 2.810688 4.134242 32 H 1.092869 2.088246 2.738797 2.840865 4.177674 33 O 6.994045 6.502837 5.204296 4.199811 2.883653 34 H 7.873725 7.297955 5.974962 5.070801 3.729248 6 7 8 9 10 6 C 0.000000 7 C 1.483246 0.000000 8 C 2.556412 1.381403 0.000000 9 C 3.231413 2.541802 1.428770 0.000000 10 C 4.596311 3.781780 2.455139 1.424144 0.000000 11 C 5.592060 4.978790 3.730615 2.450288 1.373017 12 C 5.574366 5.274294 4.252903 2.826217 2.399068 13 C 4.541095 4.495010 3.774406 2.443198 2.781000 14 C 3.246216 3.125135 2.527072 1.423471 2.420246 15 H 2.609060 2.868461 2.780042 2.169665 3.407143 16 H 4.979783 5.179156 4.659190 3.423885 3.861429 17 N 6.889911 6.677229 5.673695 4.247248 3.697870 18 O 7.851857 7.496951 6.361829 4.975532 4.104321 19 O 7.218817 7.218167 6.385204 4.972655 4.699716 20 H 6.599281 5.906169 4.593890 3.430955 2.139181 21 H 5.051686 4.023181 2.647598 2.163284 1.083908 22 H 3.461997 2.095501 1.086298 2.121783 2.587264 23 H 2.159891 1.081517 2.084378 3.446784 4.528861 24 C 1.403877 2.507538 3.101867 3.396564 4.610008 25 C 2.433511 3.785620 4.476098 4.649046 5.833061 26 H 3.416527 4.655901 5.155709 5.160387 6.185337 27 H 2.153925 2.713042 2.832995 2.944529 3.934002 28 H 2.130917 2.706787 3.994004 4.798942 6.188029 29 H 3.405688 4.653868 5.880771 6.414480 7.828415 30 H 6.045195 7.513790 8.523420 8.746905 10.025307 31 H 5.099860 6.477900 7.653481 8.136260 9.485494 32 H 5.151468 6.568412 7.619564 7.839166 9.190047 33 O 2.861861 2.222500 2.962064 3.768187 4.955220 34 H 3.432353 2.439614 2.731235 3.478575 4.472384 11 12 13 14 15 11 C 0.000000 12 C 1.403786 0.000000 13 C 2.430731 1.403997 0.000000 14 C 2.793622 2.406946 1.373769 0.000000 15 H 3.873236 3.379007 2.116729 1.079855 0.000000 16 H 3.405241 2.150591 1.080663 2.136632 2.442916 17 N 2.446909 1.421036 2.446879 3.703207 4.561855 18 O 2.732707 2.301001 3.572306 4.707117 5.651946 19 O 3.572421 2.301291 2.733011 4.105850 4.745632 20 H 1.080532 2.153099 3.407007 3.874053 4.953583 21 H 2.123196 3.379547 3.864886 3.404785 4.309603 22 H 3.953249 4.767143 4.551526 3.434387 3.818156 23 H 5.814066 6.246679 5.542016 4.178939 3.929204 24 C 5.439491 5.336546 4.356546 3.268910 2.775329 25 C 6.503622 6.197353 5.121361 4.243643 3.600511 26 H 6.718561 6.370668 5.401570 4.725860 4.230035 27 H 4.739852 4.783686 4.033641 3.049387 2.923677 28 H 7.181519 7.073826 5.920610 4.677383 3.825417 29 H 8.633360 8.249618 6.944354 5.924472 4.911886 30 H 10.571394 9.965117 8.696541 8.031474 7.113165 31 H 10.228298 9.797376 8.522281 7.622579 6.669384 32 H 9.749934 9.104054 7.753575 7.046959 6.031977 33 O 5.987653 6.094164 5.191656 3.969167 3.486759 34 H 5.511095 5.757382 5.037458 3.885266 3.653148 16 17 18 19 20 16 H 0.000000 17 N 2.659930 0.000000 18 O 3.899522 1.246236 0.000000 19 O 2.421812 1.246174 2.177642 0.000000 20 H 4.292555 2.664545 2.426439 3.904055 0.000000 21 H 4.945269 4.567571 4.757218 5.654824 2.455131 22 H 5.515252 6.158754 6.674495 7.008006 4.627344 23 H 6.247158 7.661427 8.419471 8.253769 6.666600 24 C 4.742295 6.559590 7.510356 6.848096 6.414208 25 C 5.257531 7.271735 8.286737 7.366546 7.477672 26 H 5.486916 7.323610 8.293100 7.379895 7.626983 27 H 4.576963 6.005834 6.847613 6.429018 5.639500 28 H 6.179394 8.344224 9.369867 8.544033 8.205536 29 H 6.901289 9.358771 10.493820 9.303208 9.696675 30 H 8.399903 10.805842 11.950796 10.509366 11.585151 31 H 8.395067 10.815228 11.944443 10.677298 11.262566 32 H 7.428444 9.982606 11.174902 9.673100 10.807468 33 O 5.671677 7.394806 8.280225 7.784730 6.920899 34 H 5.630651 7.052930 7.840226 7.550280 6.368477 21 22 23 24 25 21 H 0.000000 22 H 2.325917 0.000000 23 H 4.551394 2.311768 0.000000 24 C 5.133752 4.027955 3.239034 0.000000 25 C 6.425950 5.412225 4.421508 1.385085 0.000000 26 H 6.785535 6.057760 5.312729 2.151136 1.083452 27 H 4.403535 3.661580 3.478885 1.082850 2.132061 28 H 6.612626 4.709074 2.790765 3.369120 3.852041 29 H 8.400509 6.747114 4.885510 3.858786 3.399461 30 H 10.697804 9.469352 7.897202 5.625817 4.359495 31 H 10.047851 8.512330 6.670697 5.008840 3.996511 32 H 9.907373 8.594004 6.987440 5.066255 4.047710 33 O 5.269803 3.420946 2.329193 4.203926 5.196962 34 H 4.696138 2.975145 2.547213 4.675185 5.801324 26 27 28 29 30 26 H 0.000000 27 H 2.464405 0.000000 28 H 4.935467 4.268304 0.000000 29 H 4.292051 4.941511 2.462693 0.000000 30 H 4.428741 6.490898 5.971622 3.626229 0.000000 31 H 4.429301 5.989327 4.671085 2.343938 1.780426 32 H 4.482599 6.056077 4.698268 2.341420 1.779959 33 O 6.208682 4.691504 2.259954 4.647378 8.063207 34 H 6.754979 4.970442 3.202596 5.581505 8.931500 31 32 33 34 31 H 0.000000 32 H 1.785992 0.000000 33 O 6.891554 6.724243 0.000000 34 H 7.804485 7.613001 0.964723 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.625660 -2.180026 0.388531 2 8 0 4.463500 -2.127776 -0.439119 3 6 0 3.643528 -1.041305 -0.336043 4 6 0 3.824895 0.005650 0.569550 5 6 0 2.921897 1.065042 0.591215 6 6 0 1.818626 1.110298 -0.264985 7 6 0 0.928952 2.295407 -0.328358 8 6 0 -0.415763 2.292939 -0.644600 9 6 0 -1.404852 1.291012 -0.401232 10 6 0 -2.714687 1.478995 -0.927711 11 6 0 -3.731288 0.583756 -0.703553 12 6 0 -3.489968 -0.554753 0.081416 13 6 0 -2.217089 -0.767380 0.634388 14 6 0 -1.204278 0.130076 0.397684 15 1 0 -0.238604 -0.045859 0.847803 16 1 0 -2.047367 -1.637112 1.252931 17 7 0 -4.536772 -1.483445 0.328550 18 8 0 -5.661922 -1.273599 -0.164507 19 8 0 -4.305062 -2.485289 1.032516 20 1 0 -4.714652 0.745005 -1.121336 21 1 0 -2.910093 2.358792 -1.529899 22 1 0 -0.810694 3.227648 -1.032404 23 1 0 1.448021 3.220305 -0.540040 24 6 0 1.661675 0.050832 -1.172602 25 6 0 2.554158 -1.007683 -1.211094 26 1 0 2.424883 -1.815968 -1.920905 27 1 0 0.833413 0.064969 -1.869987 28 1 0 3.042745 1.866137 1.306972 29 1 0 4.655560 0.005594 1.261498 30 1 0 6.146212 -3.093780 0.111987 31 1 0 6.276576 -1.320805 0.209349 32 1 0 5.355554 -2.221053 1.446700 33 8 0 1.152313 3.018141 1.761443 34 1 0 0.296426 3.461268 1.719176 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5563861 0.1543745 0.1316783 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1419.8257639473 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.02D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.26D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000107 -0.000138 0.000133 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20940492. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1243 849. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1628 898. Error on total polarization charges = 0.02538 SCF Done: E(RB3LYP) = -935.941632387 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 0.000113401 -0.000010080 -0.000230456 2 8 -0.000260699 -0.000000276 0.000566541 3 6 0.000159960 0.000020636 -0.000355909 4 6 -0.000042925 -0.000017776 0.000013731 5 6 0.000052207 -0.000244986 -0.000217436 6 6 -0.000664232 0.001467553 0.000324215 7 6 0.000134349 -0.001113637 -0.000522647 8 6 0.000253555 0.000481521 -0.000435860 9 6 0.000454669 -0.000253460 0.000291072 10 6 -0.000078172 0.000032945 0.000073823 11 6 0.000012118 -0.000026611 -0.000049813 12 6 -0.000040938 -0.000001124 0.000079163 13 6 -0.000111080 -0.000202559 0.000015792 14 6 0.000050153 -0.000303180 -0.000038070 15 1 0.000136206 0.000170492 -0.000017641 16 1 0.000074495 0.000097046 -0.000034505 17 7 -0.000028675 -0.000080448 0.000000284 18 8 0.000018170 0.000021181 0.000002893 19 8 -0.000036991 -0.000041478 0.000021057 20 1 0.000009229 0.000013915 -0.000004288 21 1 0.000054841 0.000078302 -0.000028870 22 1 -0.000029996 0.000060849 0.000008796 23 1 0.000078781 -0.000160268 0.000097007 24 6 -0.000000393 0.000027375 0.000134866 25 6 0.000030033 -0.000008568 -0.000111891 26 1 0.000032320 -0.000003634 -0.000065429 27 1 -0.000042363 0.000007503 0.000075011 28 1 -0.000213279 -0.000078015 0.000227443 29 1 -0.000006139 0.000008044 0.000010343 30 1 0.000025488 -0.000001187 -0.000062925 31 1 -0.000057905 -0.000039849 0.000016981 32 1 0.000030374 0.000048579 0.000049267 33 8 -0.000092341 -0.000012280 0.000090783 34 1 -0.000014220 0.000063475 0.000076671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001467553 RMS 0.000248328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001742365 RMS 0.000254085 Search for a saddle point. Step number 65 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 43 44 45 46 47 48 49 50 51 52 53 54 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 --- -0.01387 0.00078 0.00252 0.00394 0.00635 Eigenvalues --- 0.00863 0.01274 0.01477 0.01527 0.01630 Eigenvalues --- 0.01740 0.01770 0.01806 0.01893 0.02001 Eigenvalues --- 0.02109 0.02200 0.02282 0.02333 0.02456 Eigenvalues --- 0.02537 0.02597 0.02684 0.02816 0.02898 Eigenvalues --- 0.03058 0.03291 0.03791 0.04600 0.06378 Eigenvalues --- 0.08520 0.08557 0.09694 0.10862 0.10905 Eigenvalues --- 0.11057 0.11250 0.11377 0.11564 0.11794 Eigenvalues --- 0.12059 0.12430 0.12579 0.12757 0.14626 Eigenvalues --- 0.17331 0.17574 0.17695 0.18272 0.18556 Eigenvalues --- 0.18959 0.19149 0.19724 0.19996 0.21881 Eigenvalues --- 0.21985 0.23245 0.24860 0.25628 0.27289 Eigenvalues --- 0.28100 0.31620 0.32104 0.32405 0.32882 Eigenvalues --- 0.33070 0.33826 0.34171 0.34754 0.35198 Eigenvalues --- 0.35334 0.35477 0.35522 0.35592 0.35867 Eigenvalues --- 0.36166 0.36522 0.36613 0.37175 0.38657 Eigenvalues --- 0.39378 0.40335 0.40764 0.42809 0.43698 Eigenvalues --- 0.44125 0.44637 0.46073 0.46230 0.48496 Eigenvalues --- 0.48576 0.51847 0.51879 0.52132 0.64431 Eigenvalues --- 1.83201 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D26 D32 1 0.79718 0.23817 -0.19124 -0.15964 -0.14915 D41 D36 D33 D43 D35 1 0.14709 -0.14242 -0.13112 0.12857 0.12808 RFO step: Lambda0=2.064825199D-07 Lambda=-2.39837311D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02364012 RMS(Int)= 0.00032626 Iteration 2 RMS(Cart)= 0.00035394 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69798 -0.00001 0.00000 -0.00007 -0.00007 2.69791 R2 2.05485 0.00000 0.00000 -0.00004 -0.00004 2.05482 R3 2.06496 -0.00000 0.00000 0.00006 0.00006 2.06502 R4 2.06522 0.00000 0.00000 -0.00006 -0.00006 2.06516 R5 2.57960 0.00001 0.00000 -0.00033 -0.00033 2.57927 R6 2.63825 -0.00006 0.00000 0.00030 0.00030 2.63855 R7 2.64127 -0.00007 0.00000 -0.00001 -0.00001 2.64126 R8 2.63085 0.00005 0.00000 -0.00039 -0.00039 2.63047 R9 2.04300 0.00000 0.00000 -0.00005 -0.00005 2.04295 R10 2.64044 -0.00005 0.00000 0.00048 0.00048 2.64092 R11 2.04288 -0.00013 0.00000 0.00008 0.00008 2.04296 R12 2.80293 0.00032 0.00000 -0.00124 -0.00124 2.80169 R13 2.65294 0.00004 0.00000 -0.00008 -0.00008 2.65286 R14 2.61047 0.00058 0.00000 0.00038 0.00038 2.61085 R15 2.04377 -0.00003 0.00000 -0.00017 -0.00017 2.04360 R16 4.19992 -0.00008 0.00000 0.00278 0.00278 4.20270 R17 2.69998 0.00024 0.00000 -0.00017 -0.00017 2.69981 R18 2.05281 -0.00000 0.00000 -0.00001 -0.00001 2.05280 R19 2.69124 -0.00003 0.00000 0.00006 0.00006 2.69130 R20 2.68997 0.00003 0.00000 0.00012 0.00012 2.69009 R21 2.59463 0.00003 0.00000 -0.00004 -0.00004 2.59459 R22 2.04829 -0.00000 0.00000 -0.00001 -0.00001 2.04828 R23 2.65277 -0.00006 0.00000 0.00006 0.00006 2.65283 R24 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R25 2.65317 -0.00003 0.00000 0.00005 0.00005 2.65322 R26 2.68537 0.00002 0.00000 -0.00021 -0.00021 2.68516 R27 2.59605 0.00003 0.00000 -0.00014 -0.00014 2.59590 R28 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04215 R29 2.04063 -0.00001 0.00000 0.00015 0.00015 2.04078 R30 2.35504 0.00000 0.00000 0.00007 0.00007 2.35511 R31 2.35493 -0.00000 0.00000 0.00008 0.00008 2.35501 R32 4.40154 0.00002 0.00000 0.00022 0.00022 4.40175 R33 2.61743 0.00001 0.00000 -0.00004 -0.00004 2.61739 R34 2.04629 -0.00000 0.00000 -0.00010 -0.00010 2.04619 R35 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04742 R36 1.82306 -0.00001 0.00000 -0.00017 -0.00017 1.82289 A1 1.84731 -0.00000 0.00000 -0.00014 -0.00014 1.84717 A2 1.94019 0.00001 0.00000 0.00014 0.00014 1.94033 A3 1.94066 -0.00000 0.00000 -0.00016 -0.00016 1.94050 A4 1.91122 -0.00000 0.00000 -0.00008 -0.00008 1.91114 A5 1.91030 -0.00000 0.00000 0.00017 0.00017 1.91047 A6 1.91294 -0.00000 0.00000 0.00008 0.00008 1.91302 A7 2.06498 0.00001 0.00000 0.00026 0.00026 2.06524 A8 2.17464 0.00005 0.00000 0.00018 0.00018 2.17482 A9 2.02645 0.00001 0.00000 -0.00018 -0.00018 2.02626 A10 2.08210 -0.00006 0.00000 0.00000 0.00000 2.08210 A11 2.09034 0.00002 0.00000 -0.00026 -0.00026 2.09008 A12 2.11173 -0.00001 0.00000 0.00022 0.00022 2.11195 A13 2.08110 -0.00001 0.00000 0.00005 0.00005 2.08115 A14 2.12617 0.00009 0.00000 0.00044 0.00043 2.12660 A15 2.09635 -0.00012 0.00000 -0.00092 -0.00091 2.09543 A16 2.06006 0.00003 0.00000 0.00045 0.00045 2.06052 A17 2.12430 0.00066 0.00000 -0.00261 -0.00261 2.12169 A18 2.04878 -0.00018 0.00000 -0.00042 -0.00042 2.04837 A19 2.10400 -0.00047 0.00000 0.00276 0.00276 2.10677 A20 2.20463 0.00129 0.00000 0.00439 0.00439 2.20902 A21 1.98644 -0.00050 0.00000 -0.00205 -0.00204 1.98439 A22 1.73085 -0.00056 0.00000 -0.00015 -0.00015 1.73070 A23 2.00856 -0.00073 0.00000 -0.00091 -0.00092 2.00764 A24 1.88985 0.00004 0.00000 -0.00307 -0.00306 1.88679 A25 2.26028 0.00174 0.00000 0.00202 0.00202 2.26230 A26 2.01982 -0.00093 0.00000 -0.00156 -0.00156 2.01826 A27 1.99602 -0.00077 0.00000 -0.00084 -0.00084 1.99518 A28 2.07278 -0.00035 0.00000 -0.00025 -0.00025 2.07253 A29 2.17727 0.00044 0.00000 0.00022 0.00022 2.17749 A30 2.03167 -0.00009 0.00000 -0.00006 -0.00006 2.03161 A31 2.13479 0.00005 0.00000 -0.00006 -0.00006 2.13473 A32 2.06955 -0.00003 0.00000 0.00003 0.00003 2.06958 A33 2.07883 -0.00002 0.00000 0.00004 0.00004 2.07887 A34 2.08612 0.00000 0.00000 0.00011 0.00011 2.08623 A35 2.10994 -0.00000 0.00000 -0.00010 -0.00010 2.10985 A36 2.08712 -0.00000 0.00000 -0.00002 -0.00002 2.08710 A37 2.09314 -0.00000 0.00000 -0.00005 -0.00005 2.09309 A38 2.09514 -0.00001 0.00000 0.00008 0.00008 2.09522 A39 2.09484 0.00001 0.00000 -0.00004 -0.00004 2.09480 A40 2.09624 -0.00002 0.00000 -0.00004 -0.00004 2.09620 A41 2.08254 0.00001 0.00000 0.00006 0.00006 2.08260 A42 2.10436 0.00001 0.00000 -0.00003 -0.00003 2.10433 A43 2.12424 0.00006 0.00000 0.00012 0.00012 2.12436 A44 2.08613 -0.00007 0.00000 -0.00020 -0.00020 2.08593 A45 2.07263 0.00001 0.00000 0.00004 0.00004 2.07268 A46 2.07856 -0.00001 0.00000 0.00000 0.00000 2.07856 A47 2.07907 -0.00001 0.00000 0.00001 0.00001 2.07908 A48 2.12555 0.00001 0.00000 -0.00001 -0.00001 2.12554 A49 2.12077 0.00012 0.00000 0.00013 0.00013 2.12090 A50 2.08522 -0.00005 0.00000 0.00021 0.00021 2.08543 A51 2.07709 -0.00007 0.00000 -0.00033 -0.00033 2.07676 A52 2.09809 -0.00000 0.00000 0.00008 0.00008 2.09816 A53 2.07740 0.00000 0.00000 -0.00009 -0.00009 2.07731 A54 2.10767 -0.00000 0.00000 0.00001 0.00001 2.10769 A55 1.58981 0.00001 0.00000 -0.00043 -0.00040 1.58941 A56 1.60028 -0.00006 0.00000 0.02964 0.02962 1.62990 D1 -3.09776 -0.00015 0.00000 -0.02060 -0.02060 -3.11836 D2 -1.02397 -0.00015 0.00000 -0.02071 -0.02071 -1.04468 D3 1.11249 -0.00014 0.00000 -0.02063 -0.02063 1.09186 D4 -0.05310 0.00023 0.00000 0.02202 0.02202 -0.03108 D5 3.09105 0.00018 0.00000 0.01971 0.01971 3.11076 D6 -3.13768 -0.00002 0.00000 -0.00026 -0.00026 -3.13795 D7 -0.00190 0.00001 0.00000 -0.00019 -0.00019 -0.00209 D8 0.00127 0.00004 0.00000 0.00212 0.00212 0.00339 D9 3.13706 0.00007 0.00000 0.00219 0.00219 3.13925 D10 3.13295 0.00005 0.00000 0.00111 0.00111 3.13406 D11 -0.01631 0.00006 0.00000 0.00108 0.00107 -0.01524 D12 -0.00623 -0.00001 0.00000 -0.00107 -0.00107 -0.00730 D13 3.12770 0.00001 0.00000 -0.00111 -0.00111 3.12659 D14 0.01112 0.00000 0.00000 -0.00059 -0.00059 0.01053 D15 3.11449 0.00011 0.00000 -0.00140 -0.00140 3.11308 D16 -3.12476 -0.00003 0.00000 -0.00066 -0.00066 -3.12543 D17 -0.02140 0.00008 0.00000 -0.00147 -0.00147 -0.02287 D18 -3.04159 -0.00008 0.00000 0.00037 0.00037 -3.04122 D19 -0.01785 -0.00006 0.00000 -0.00192 -0.00192 -0.01977 D20 0.13747 -0.00018 0.00000 0.00119 0.00119 0.13866 D21 -3.12197 -0.00017 0.00000 -0.00110 -0.00110 -3.12307 D22 -2.62951 -0.00021 0.00000 -0.02583 -0.02583 -2.65534 D23 0.96433 -0.00012 0.00000 -0.02905 -0.02905 0.93528 D24 -0.52006 0.00013 0.00000 -0.02748 -0.02748 -0.54754 D25 0.63361 -0.00024 0.00000 -0.02324 -0.02324 0.61037 D26 -2.05574 -0.00015 0.00000 -0.02645 -0.02645 -2.08219 D27 2.74306 0.00009 0.00000 -0.02489 -0.02489 2.71817 D28 0.01273 0.00009 0.00000 0.00299 0.00299 0.01573 D29 -3.11295 0.00003 0.00000 0.00251 0.00251 -3.11044 D30 3.03792 0.00019 0.00000 0.00035 0.00034 3.03826 D31 -0.08777 0.00012 0.00000 -0.00014 -0.00014 -0.08791 D32 0.55285 -0.00028 0.00000 0.00308 0.00307 0.55593 D33 -2.72476 0.00001 0.00000 -0.00073 -0.00073 -2.72549 D34 -3.04590 -0.00031 0.00000 0.00610 0.00610 -3.03980 D35 -0.04033 -0.00002 0.00000 0.00230 0.00230 -0.03804 D36 -1.48595 -0.00047 0.00000 0.00307 0.00308 -1.48287 D37 1.51962 -0.00018 0.00000 -0.00073 -0.00073 1.51889 D38 -2.71356 -0.00062 0.00000 0.06314 0.06313 -2.65043 D39 -0.38799 0.00059 0.00000 0.06660 0.06659 -0.32140 D40 -3.05105 0.00020 0.00000 -0.00301 -0.00301 -3.05406 D41 0.15087 0.00008 0.00000 -0.00117 -0.00117 0.14970 D42 0.22506 -0.00007 0.00000 0.00080 0.00080 0.22586 D43 -2.85621 -0.00019 0.00000 0.00265 0.00265 -2.85357 D44 -3.10582 -0.00019 0.00000 0.00285 0.00285 -3.10297 D45 0.04096 -0.00017 0.00000 0.00211 0.00211 0.04307 D46 -0.01955 -0.00006 0.00000 0.00117 0.00117 -0.01839 D47 3.12722 -0.00004 0.00000 0.00043 0.00043 3.12765 D48 3.09501 0.00019 0.00000 -0.00259 -0.00259 3.09242 D49 -0.02576 0.00022 0.00000 -0.00065 -0.00065 -0.02641 D50 0.01245 0.00009 0.00000 -0.00078 -0.00078 0.01168 D51 -3.10831 0.00011 0.00000 0.00116 0.00116 -3.10715 D52 0.01153 -0.00001 0.00000 -0.00065 -0.00065 0.01089 D53 -3.13243 0.00002 0.00000 -0.00082 -0.00082 -3.13325 D54 -3.13527 -0.00003 0.00000 0.00009 0.00009 -3.13517 D55 0.00396 -0.00000 0.00000 -0.00008 -0.00008 0.00388 D56 0.00424 0.00007 0.00000 -0.00030 -0.00030 0.00394 D57 3.13356 0.00005 0.00000 -0.00149 -0.00149 3.13207 D58 -3.13502 0.00004 0.00000 -0.00013 -0.00013 -3.13515 D59 -0.00570 0.00002 0.00000 -0.00132 -0.00132 -0.00702 D60 -0.01109 -0.00005 0.00000 0.00068 0.00068 -0.01041 D61 3.12098 -0.00011 0.00000 -0.00084 -0.00084 3.12014 D62 -3.14042 -0.00003 0.00000 0.00187 0.00187 -3.13855 D63 -0.00835 -0.00009 0.00000 0.00035 0.00035 -0.00800 D64 0.00507 -0.00003 0.00000 -0.00302 -0.00302 0.00204 D65 -3.13624 -0.00004 0.00000 -0.00277 -0.00277 -3.13901 D66 3.13438 -0.00005 0.00000 -0.00422 -0.00422 3.13016 D67 -0.00693 -0.00005 0.00000 -0.00396 -0.00396 -0.01089 D68 0.00234 -0.00003 0.00000 -0.00011 -0.00011 0.00223 D69 3.12326 -0.00006 0.00000 -0.00204 -0.00204 3.12122 D70 -3.12961 0.00003 0.00000 0.00142 0.00142 -3.12819 D71 -0.00869 0.00001 0.00000 -0.00051 -0.00051 -0.00920 D72 1.55520 0.00015 0.00000 -0.05824 -0.05827 1.49693 D73 -0.00097 -0.00006 0.00000 -0.00155 -0.00155 -0.00252 D74 -3.13476 -0.00007 0.00000 -0.00151 -0.00151 -3.13627 D75 3.12479 0.00001 0.00000 -0.00106 -0.00106 3.12373 D76 -0.00900 -0.00001 0.00000 -0.00102 -0.00102 -0.01003 Item Value Threshold Converged? Maximum Force 0.001742 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.140981 0.001800 NO RMS Displacement 0.023648 0.001200 NO Predicted change in Energy=-1.212325D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181149 0.308585 1.014922 2 8 0 -0.249983 -0.695365 1.418972 3 6 0 0.948091 -0.296637 1.937201 4 6 0 1.350821 1.033537 2.071329 5 6 0 2.600147 1.325960 2.611038 6 6 0 3.481593 0.320422 3.017237 7 6 0 4.755983 0.637005 3.705550 8 6 0 5.912726 -0.118188 3.684180 9 6 0 6.436738 -0.953040 2.649984 10 6 0 7.607467 -1.719305 2.915515 11 6 0 8.198426 -2.510853 1.961921 12 6 0 7.648348 -2.567315 0.671599 13 6 0 6.504589 -1.813272 0.364165 14 6 0 5.916188 -1.030198 1.327290 15 1 0 5.048579 -0.444434 1.061978 16 1 0 6.100971 -1.848483 -0.637674 17 7 0 8.257763 -3.373853 -0.326967 18 8 0 9.279547 -4.026499 -0.038514 19 8 0 7.756589 -3.409075 -1.467422 20 1 0 9.082249 -3.088809 2.190773 21 1 0 8.041389 -1.676148 3.907831 22 1 0 6.585169 0.028136 4.524681 23 1 0 4.634390 1.263090 4.578889 24 6 0 3.050007 -1.008708 2.883448 25 6 0 1.808325 -1.316876 2.352728 26 1 0 1.485634 -2.346955 2.259617 27 1 0 3.693740 -1.813980 3.214494 28 1 0 2.927796 2.352954 2.692794 29 1 0 0.708446 1.844279 1.757023 30 1 0 -2.059493 -0.226306 0.661708 31 1 0 -1.458271 0.950733 1.854551 32 1 0 -0.776284 0.919336 0.204145 33 8 0 5.194001 2.599215 2.754805 34 1 0 6.141795 2.466538 2.875631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427670 0.000000 3 C 2.398032 1.364891 0.000000 4 C 2.837679 2.444840 1.396261 0.000000 5 C 4.228575 3.691886 2.411673 1.391982 0.000000 6 C 5.074502 4.184607 2.822388 2.437922 1.397516 7 C 6.526628 5.662450 4.301021 3.797768 2.514009 8 C 7.591451 6.591151 5.266059 4.973805 3.769665 9 C 7.892866 6.803971 5.573524 5.490709 4.462599 10 C 9.217612 8.063971 6.879562 6.887410 5.868526 11 C 9.839841 8.658314 7.580944 7.711314 6.817859 12 C 9.292400 8.151466 7.186875 7.388114 6.663583 13 C 7.999771 6.927234 5.970703 6.130258 5.490709 14 C 7.229254 6.175936 5.058862 5.065094 4.265632 15 H 6.275250 5.316500 4.195457 4.108114 3.395394 16 H 7.772598 6.774517 5.965767 6.181316 5.734717 17 N 10.220278 9.088693 8.247850 8.537141 7.920148 18 O 11.372285 10.199641 9.339619 9.639508 8.960097 19 O 9.993307 8.933123 8.224012 8.561158 8.102054 20 H 10.874845 9.665133 8.603781 8.762590 7.853945 21 H 9.867284 8.712244 7.490081 7.448412 6.348341 22 H 8.527178 7.542426 6.211054 5.867553 4.607253 23 H 6.887194 6.138218 4.795838 4.137920 2.830995 24 C 4.809297 3.623922 2.412567 2.778046 2.393169 25 C 3.656338 2.344101 1.397696 2.411003 2.770972 26 H 3.963949 2.539055 2.143994 3.388415 3.854341 27 H 5.753950 4.475282 3.387092 3.860628 3.379249 28 H 4.886526 4.584010 3.392710 2.148006 1.081089 29 H 2.545514 2.735444 2.161808 1.081081 2.139283 30 H 1.087362 2.016876 3.267627 3.899291 5.284095 31 H 1.092761 2.087900 2.711705 2.818661 4.145339 32 H 1.092837 2.088075 2.730484 2.832666 4.166386 33 O 6.994049 6.501974 5.204054 4.205772 2.893082 34 H 7.857768 7.278345 5.957378 5.064961 3.730173 6 7 8 9 10 6 C 0.000000 7 C 1.482588 0.000000 8 C 2.558827 1.381603 0.000000 9 C 3.238744 2.543109 1.428680 0.000000 10 C 4.603659 3.782502 2.454908 1.424176 0.000000 11 C 5.601636 4.979927 3.730341 2.450256 1.372997 12 C 5.585955 5.276202 4.252793 2.826285 2.399156 13 C 4.553015 4.497370 3.774402 2.443270 2.781107 14 C 3.256893 3.127581 2.527192 1.423532 2.420280 15 H 2.619826 2.871166 2.780130 2.169661 3.407170 16 H 4.992361 5.181722 4.659160 3.423923 3.861524 17 N 6.902404 6.679120 5.673434 4.247200 3.697851 18 O 7.864453 7.498595 6.361512 4.975514 4.104300 19 O 7.231660 7.220391 6.385042 4.972639 4.699755 20 H 6.608574 5.907014 4.593553 3.430905 2.139105 21 H 5.056796 4.023120 2.647351 2.163324 1.083901 22 H 3.462659 2.094665 1.086294 2.121139 2.586129 23 H 2.157851 1.081429 2.083885 3.446791 4.527768 24 C 1.403835 2.508899 3.103120 3.395225 4.612637 25 C 2.433545 3.786352 4.478361 4.652197 5.840268 26 H 3.416540 4.657244 5.157124 5.158374 6.188780 27 H 2.153971 2.716030 2.831998 2.929834 3.926273 28 H 2.131464 2.704149 3.999899 4.821214 6.207433 29 H 3.405969 4.651540 5.886403 6.437057 7.850970 30 H 6.045747 7.514053 8.526622 8.755988 10.037869 31 H 5.113843 6.491654 7.669533 8.160162 9.510119 32 H 5.138259 6.553284 7.611173 7.843189 9.197894 33 O 2.862535 2.223970 2.960504 3.764824 4.949775 34 H 3.420897 2.440581 2.717910 3.439684 4.435209 11 12 13 14 15 11 C 0.000000 12 C 1.403818 0.000000 13 C 2.430745 1.404023 0.000000 14 C 2.793511 2.406873 1.373692 0.000000 15 H 3.873179 3.379026 2.116749 1.079933 0.000000 16 H 3.405282 2.150649 1.080662 2.136544 2.442888 17 N 2.446896 1.420924 2.446773 3.703007 4.561746 18 O 2.732718 2.300933 3.572243 4.706956 5.651847 19 O 3.572452 2.301236 2.732911 4.105672 4.745554 20 H 1.080532 2.153118 3.407025 3.873942 4.953523 21 H 2.123195 3.379624 3.864986 3.404838 4.309630 22 H 3.951810 4.765811 4.550513 3.433791 3.817688 23 H 5.813220 6.246828 5.543063 4.180320 3.931393 24 C 5.441678 5.335379 4.350660 3.261454 2.762326 25 C 6.512426 6.204487 5.124030 4.243612 3.595335 26 H 6.721388 6.367842 5.391425 4.715177 4.212897 27 H 4.727237 4.761592 4.003155 3.019127 2.888697 28 H 7.209045 7.111813 5.964344 4.716015 3.870744 29 H 8.666542 8.294730 6.993783 5.963880 4.955608 30 H 10.589363 9.986120 8.714958 8.043676 7.122674 31 H 10.258943 9.833949 8.559680 7.654067 6.701773 32 H 9.767363 9.129604 7.778423 7.060547 6.043573 33 O 5.980638 6.087413 5.186796 3.966358 3.485773 34 H 5.462511 5.697994 4.975526 3.830852 3.599753 16 17 18 19 20 16 H 0.000000 17 N 2.659896 0.000000 18 O 3.899500 1.246272 0.000000 19 O 2.421776 1.246216 2.177704 0.000000 20 H 4.292615 2.664590 2.426502 3.904143 0.000000 21 H 4.945355 4.567552 4.757186 5.654864 2.455053 22 H 5.514169 6.157077 6.672518 7.006564 4.625784 23 H 6.248622 7.661430 8.418887 8.254401 6.665251 24 C 4.734121 6.559070 7.513461 6.844249 6.418299 25 C 5.258509 7.280603 8.299353 7.372427 7.488387 26 H 5.472121 7.321658 8.297431 7.371824 7.633063 27 H 4.542593 5.983767 6.832171 6.400892 5.631094 28 H 6.230018 8.385930 9.407561 8.592183 8.230558 29 H 6.960631 9.410850 10.542949 9.363284 9.728518 30 H 8.420987 10.831911 11.979383 10.536540 11.604756 31 H 8.437353 10.856445 11.985712 10.721804 11.293073 32 H 7.460973 10.016365 11.208921 9.712837 10.826014 33 O 5.666880 7.386576 8.270092 7.777764 6.913047 34 H 5.564566 6.988858 7.778000 7.482814 6.322751 21 22 23 24 25 21 H 0.000000 22 H 2.325009 0.000000 23 H 4.549405 2.309457 0.000000 24 C 5.138942 4.033121 3.247439 0.000000 25 C 6.434167 5.417073 4.427037 1.385065 0.000000 26 H 6.792976 6.064391 5.322229 2.151124 1.083450 27 H 4.404744 3.670197 3.494961 1.082795 2.131793 28 H 6.622598 4.704994 2.767240 3.369281 3.851819 29 H 8.413764 6.744938 4.869676 3.858922 3.399632 30 H 10.708276 9.471932 7.897511 5.626302 4.359921 31 H 10.067771 8.525123 6.681325 5.022212 4.007603 32 H 9.909853 8.582090 6.966488 5.053368 4.036987 33 O 5.264582 3.417347 2.329308 4.198853 5.192324 34 H 4.672874 2.976870 2.573256 4.651510 5.776384 26 27 28 29 30 26 H 0.000000 27 H 2.464059 0.000000 28 H 4.935243 4.268744 0.000000 29 H 4.292210 4.941564 2.461693 0.000000 30 H 4.429265 6.491311 5.970841 3.626089 0.000000 31 H 4.439077 6.003024 4.680434 2.345762 1.780382 32 H 4.473242 6.042709 4.687094 2.339097 1.780024 33 O 6.201758 4.683843 2.280389 4.656790 8.060880 34 H 6.725253 4.942736 3.221198 5.582094 8.911452 31 32 33 34 31 H 0.000000 32 H 1.786038 0.000000 33 O 6.912356 6.706129 0.000000 34 H 7.816730 7.575651 0.964632 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.645793 -2.166440 0.390878 2 8 0 4.482623 -2.120499 -0.435661 3 6 0 3.658487 -1.037228 -0.334417 4 6 0 3.850179 0.025013 0.551270 5 6 0 2.941567 1.079334 0.572423 6 6 0 1.822863 1.105551 -0.264752 7 6 0 0.928403 2.286231 -0.328026 8 6 0 -0.416094 2.284222 -0.646069 9 6 0 -1.407897 1.284620 -0.404717 10 6 0 -2.717110 1.477566 -0.931036 11 6 0 -3.737188 0.586524 -0.706081 12 6 0 -3.500131 -0.552928 0.078877 13 6 0 -2.227666 -0.770937 0.630769 14 6 0 -1.211523 0.122516 0.393654 15 1 0 -0.246648 -0.056431 0.844487 16 1 0 -2.061284 -1.640853 1.249957 17 7 0 -4.550963 -1.476273 0.328297 18 8 0 -5.676862 -1.259356 -0.160061 19 8 0 -4.322122 -2.480573 1.029771 20 1 0 -4.720176 0.751898 -1.123137 21 1 0 -2.909311 2.358125 -1.533129 22 1 0 -0.809359 3.220694 -1.031294 23 1 0 1.445991 3.213059 -0.534375 24 6 0 1.657593 0.032433 -1.154616 25 6 0 2.554703 -1.022186 -1.191731 26 1 0 2.417946 -1.841834 -1.886955 27 1 0 0.818632 0.032064 -1.839152 28 1 0 3.070570 1.891371 1.274355 29 1 0 4.693146 0.040688 1.227951 30 1 0 6.158323 -3.089492 0.130795 31 1 0 6.303474 -1.316174 0.194331 32 1 0 5.377121 -2.185125 1.450009 33 8 0 1.142258 3.005102 1.765664 34 1 0 0.259278 3.392780 1.741819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5605131 0.1534861 0.1311398 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1419.2144788495 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.03D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.02D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000709 0.000063 -0.000146 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 20940492. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 512. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1781 26. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 512. Iteration 1 A^-1*A deviation from orthogonality is 5.29D-15 for 1834 1806. Error on total polarization charges = 0.02540 SCF Done: E(RB3LYP) = -935.941636960 A.U. after 14 cycles NFock= 14 Conv=0.52D-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 0.000063635 0.000008269 -0.000142210 2 8 -0.000154294 -0.000003381 0.000349023 3 6 0.000113086 0.000020863 -0.000195380 4 6 0.000002018 -0.000017752 -0.000054751 5 6 0.000163342 -0.000260307 -0.000254583 6 6 -0.000675665 0.001238061 0.000369854 7 6 0.000040558 -0.000918945 -0.000457618 8 6 0.000213708 0.000411065 -0.000441303 9 6 0.000428403 -0.000210535 0.000247137 10 6 -0.000077185 0.000017534 0.000041988 11 6 0.000019462 -0.000035837 -0.000046194 12 6 -0.000030915 0.000011202 0.000079197 13 6 -0.000101565 -0.000166430 0.000007655 14 6 0.000056502 -0.000181094 -0.000018194 15 1 0.000132014 0.000108677 -0.000019103 16 1 0.000062667 0.000074364 -0.000026744 17 7 -0.000028272 -0.000093144 0.000010759 18 8 0.000007350 -0.000004174 0.000006405 19 8 -0.000030634 -0.000042673 0.000012481 20 1 0.000009227 0.000007489 -0.000008323 21 1 0.000056766 0.000080966 -0.000028788 22 1 -0.000049254 0.000008892 0.000035357 23 1 0.000172454 -0.000184824 0.000119560 24 6 0.000023007 0.000032291 0.000093374 25 6 0.000018602 -0.000008385 -0.000062103 26 1 0.000026373 0.000000715 -0.000045915 27 1 -0.000037485 0.000004293 0.000080236 28 1 -0.000226557 -0.000081781 0.000200676 29 1 -0.000014530 0.000004748 0.000003881 30 1 0.000003725 0.000005657 -0.000027758 31 1 -0.000028925 -0.000016007 0.000011748 32 1 0.000011349 0.000026113 0.000029558 33 8 -0.000185453 0.000036285 -0.000045756 34 1 0.000016485 0.000127786 0.000175833 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238061 RMS 0.000215011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001532165 RMS 0.000222667 Search for a saddle point. Step number 66 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 45 46 52 53 54 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 --- -0.01392 0.00125 0.00221 0.00395 0.00625 Eigenvalues --- 0.00845 0.01274 0.01481 0.01519 0.01634 Eigenvalues --- 0.01740 0.01769 0.01806 0.01898 0.02000 Eigenvalues --- 0.02109 0.02203 0.02282 0.02333 0.02456 Eigenvalues --- 0.02537 0.02597 0.02682 0.02816 0.02898 Eigenvalues --- 0.03058 0.03291 0.03792 0.04589 0.06372 Eigenvalues --- 0.08520 0.08557 0.09693 0.10861 0.10905 Eigenvalues --- 0.11056 0.11250 0.11375 0.11563 0.11794 Eigenvalues --- 0.12069 0.12430 0.12579 0.12758 0.14623 Eigenvalues --- 0.17330 0.17574 0.17695 0.18272 0.18553 Eigenvalues --- 0.18955 0.19147 0.19723 0.19995 0.21880 Eigenvalues --- 0.21985 0.23244 0.24860 0.25625 0.27288 Eigenvalues --- 0.28099 0.31619 0.32104 0.32406 0.32882 Eigenvalues --- 0.33070 0.33826 0.34171 0.34752 0.35197 Eigenvalues --- 0.35325 0.35477 0.35518 0.35591 0.35867 Eigenvalues --- 0.36165 0.36522 0.36612 0.37175 0.38657 Eigenvalues --- 0.39378 0.40336 0.40764 0.42808 0.43698 Eigenvalues --- 0.44125 0.44635 0.46072 0.46224 0.48496 Eigenvalues --- 0.48575 0.51847 0.51879 0.52132 0.64431 Eigenvalues --- 1.82596 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D26 D32 1 0.79708 0.23844 -0.19361 -0.16235 -0.14865 D41 D36 D33 D43 D35 1 0.14626 -0.14139 -0.13181 0.12891 0.12806 RFO step: Lambda0=4.987417698D-08 Lambda=-1.19877513D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01242101 RMS(Int)= 0.00002680 Iteration 2 RMS(Cart)= 0.00004736 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69791 0.00002 0.00000 0.00005 0.00005 2.69796 R2 2.05482 0.00000 0.00000 0.00002 0.00002 2.05483 R3 2.06502 0.00000 0.00000 0.00000 0.00000 2.06502 R4 2.06516 -0.00000 0.00000 0.00001 0.00001 2.06517 R5 2.57927 0.00001 0.00000 0.00019 0.00019 2.57946 R6 2.63855 -0.00009 0.00000 -0.00021 -0.00021 2.63835 R7 2.64126 -0.00004 0.00000 0.00001 0.00001 2.64127 R8 2.63047 0.00000 0.00000 0.00019 0.00019 2.63066 R9 2.04295 0.00001 0.00000 0.00002 0.00002 2.04297 R10 2.64092 -0.00013 0.00000 -0.00037 -0.00037 2.64055 R11 2.04296 -0.00013 0.00000 -0.00008 -0.00008 2.04288 R12 2.80169 0.00026 0.00000 0.00076 0.00076 2.80244 R13 2.65286 0.00002 0.00000 0.00003 0.00003 2.65290 R14 2.61085 0.00056 0.00000 -0.00008 -0.00008 2.61077 R15 2.04360 -0.00003 0.00000 0.00002 0.00002 2.04362 R16 4.20270 0.00004 0.00000 -0.00160 -0.00160 4.20110 R17 2.69981 0.00024 0.00000 0.00009 0.00009 2.69990 R18 2.05280 -0.00000 0.00000 0.00000 0.00000 2.05280 R19 2.69130 -0.00001 0.00000 -0.00011 -0.00011 2.69119 R20 2.69009 0.00001 0.00000 -0.00011 -0.00011 2.68998 R21 2.59459 0.00003 0.00000 0.00007 0.00007 2.59465 R22 2.04828 -0.00000 0.00000 0.00001 0.00001 2.04828 R23 2.65283 -0.00006 0.00000 -0.00006 -0.00006 2.65277 R24 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R25 2.65322 -0.00002 0.00000 0.00002 0.00002 2.65324 R26 2.68516 0.00004 0.00000 0.00014 0.00014 2.68530 R27 2.59590 0.00004 0.00000 0.00006 0.00006 2.59597 R28 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R29 2.04078 -0.00004 0.00000 -0.00004 -0.00004 2.04074 R30 2.35511 0.00001 0.00000 -0.00004 -0.00004 2.35507 R31 2.35501 0.00000 0.00000 -0.00005 -0.00005 2.35496 R32 4.40175 0.00000 0.00000 -0.00254 -0.00254 4.39921 R33 2.61739 0.00002 0.00000 0.00006 0.00006 2.61745 R34 2.04619 0.00000 0.00000 0.00003 0.00003 2.04622 R35 2.04742 -0.00000 0.00000 0.00000 0.00000 2.04742 R36 1.82289 0.00002 0.00000 0.00008 0.00008 1.82297 A1 1.84717 0.00002 0.00000 0.00009 0.00009 1.84726 A2 1.94033 -0.00000 0.00000 -0.00005 -0.00005 1.94028 A3 1.94050 0.00000 0.00000 0.00007 0.00007 1.94057 A4 1.91114 -0.00001 0.00000 -0.00002 -0.00002 1.91112 A5 1.91047 -0.00000 0.00000 -0.00003 -0.00003 1.91044 A6 1.91302 -0.00001 0.00000 -0.00006 -0.00006 1.91296 A7 2.06524 -0.00006 0.00000 -0.00018 -0.00018 2.06506 A8 2.17482 -0.00003 0.00000 -0.00014 -0.00014 2.17468 A9 2.02626 0.00008 0.00000 0.00017 0.00017 2.02643 A10 2.08210 -0.00004 0.00000 -0.00003 -0.00003 2.08207 A11 2.09008 0.00002 0.00000 0.00013 0.00013 2.09021 A12 2.11195 -0.00002 0.00000 -0.00010 -0.00010 2.11185 A13 2.08115 -0.00000 0.00000 -0.00003 -0.00003 2.08111 A14 2.12660 0.00010 0.00000 -0.00014 -0.00014 2.12646 A15 2.09543 -0.00014 0.00000 0.00022 0.00022 2.09566 A16 2.06052 0.00005 0.00000 -0.00006 -0.00006 2.06046 A17 2.12169 0.00051 0.00000 0.00152 0.00152 2.12321 A18 2.04837 -0.00014 0.00000 0.00014 0.00014 2.04851 A19 2.10677 -0.00037 0.00000 -0.00146 -0.00146 2.10530 A20 2.20902 0.00103 0.00000 -0.00203 -0.00203 2.20699 A21 1.98439 -0.00034 0.00000 0.00098 0.00098 1.98537 A22 1.73070 -0.00057 0.00000 0.00044 0.00044 1.73114 A23 2.00764 -0.00065 0.00000 0.00000 0.00000 2.00764 A24 1.88679 0.00023 0.00000 0.00272 0.00273 1.88952 A25 2.26230 0.00153 0.00000 -0.00065 -0.00065 2.26164 A26 2.01826 -0.00081 0.00000 0.00074 0.00074 2.01900 A27 1.99518 -0.00068 0.00000 0.00043 0.00043 1.99561 A28 2.07253 -0.00028 0.00000 0.00046 0.00046 2.07300 A29 2.17749 0.00038 0.00000 -0.00046 -0.00046 2.17703 A30 2.03161 -0.00010 0.00000 0.00010 0.00010 2.03171 A31 2.13473 0.00006 0.00000 -0.00005 -0.00005 2.13467 A32 2.06958 -0.00003 0.00000 0.00003 0.00003 2.06961 A33 2.07887 -0.00003 0.00000 0.00002 0.00002 2.07889 A34 2.08623 -0.00000 0.00000 -0.00006 -0.00006 2.08617 A35 2.10985 0.00001 0.00000 0.00007 0.00007 2.10992 A36 2.08710 -0.00001 0.00000 -0.00002 -0.00002 2.08708 A37 2.09309 -0.00001 0.00000 0.00009 0.00009 2.09318 A38 2.09522 -0.00001 0.00000 -0.00009 -0.00009 2.09513 A39 2.09480 0.00002 0.00000 0.00001 0.00001 2.09481 A40 2.09620 -0.00001 0.00000 -0.00009 -0.00009 2.09611 A41 2.08260 0.00000 0.00000 -0.00002 -0.00002 2.08258 A42 2.10433 0.00001 0.00000 0.00012 0.00012 2.10444 A43 2.12436 0.00006 0.00000 -0.00003 -0.00004 2.12432 A44 2.08593 -0.00005 0.00000 -0.00011 -0.00011 2.08582 A45 2.07268 -0.00001 0.00000 0.00017 0.00017 2.07284 A46 2.07856 -0.00000 0.00000 0.00001 0.00001 2.07857 A47 2.07908 -0.00000 0.00000 -0.00002 -0.00002 2.07906 A48 2.12554 0.00000 0.00000 0.00001 0.00001 2.12555 A49 2.12090 0.00008 0.00000 -0.00002 -0.00002 2.12088 A50 2.08543 -0.00004 0.00000 -0.00010 -0.00010 2.08532 A51 2.07676 -0.00005 0.00000 0.00012 0.00012 2.07688 A52 2.09816 -0.00002 0.00000 -0.00006 -0.00006 2.09810 A53 2.07731 0.00001 0.00000 0.00008 0.00008 2.07739 A54 2.10769 0.00001 0.00000 -0.00002 -0.00002 2.10767 A55 1.58941 0.00003 0.00000 0.00119 0.00120 1.59061 A56 1.62990 -0.00010 0.00000 -0.00399 -0.00399 1.62591 D1 -3.11836 -0.00007 0.00000 0.00428 0.00428 -3.11408 D2 -1.04468 -0.00007 0.00000 0.00428 0.00428 -1.04040 D3 1.09186 -0.00008 0.00000 0.00423 0.00423 1.09609 D4 -0.03108 0.00014 0.00000 -0.00423 -0.00423 -0.03531 D5 3.11076 0.00009 0.00000 -0.00390 -0.00390 3.10686 D6 -3.13795 -0.00004 0.00000 -0.00077 -0.00077 -3.13872 D7 -0.00209 0.00001 0.00000 -0.00031 -0.00031 -0.00241 D8 0.00339 0.00001 0.00000 -0.00111 -0.00111 0.00228 D9 3.13925 0.00006 0.00000 -0.00065 -0.00065 3.13859 D10 3.13406 0.00005 0.00000 0.00018 0.00018 3.13424 D11 -0.01524 0.00005 0.00000 0.00031 0.00031 -0.01493 D12 -0.00730 0.00000 0.00000 0.00049 0.00049 -0.00681 D13 3.12659 0.00001 0.00000 0.00062 0.00062 3.12721 D14 0.01053 0.00001 0.00000 0.00037 0.00037 0.01090 D15 3.11308 0.00012 0.00000 0.00116 0.00116 3.11425 D16 -3.12543 -0.00003 0.00000 -0.00008 -0.00008 -3.12550 D17 -0.02287 0.00007 0.00000 0.00071 0.00071 -0.02216 D18 -3.04122 -0.00007 0.00000 -0.00077 -0.00077 -3.04199 D19 -0.01977 -0.00004 0.00000 0.00097 0.00097 -0.01880 D20 0.13866 -0.00017 0.00000 -0.00155 -0.00155 0.13711 D21 -3.12307 -0.00014 0.00000 0.00019 0.00019 -3.12289 D22 -2.65534 -0.00017 0.00000 0.01306 0.01306 -2.64228 D23 0.93528 -0.00005 0.00000 0.01567 0.01567 0.95095 D24 -0.54754 0.00024 0.00000 0.01600 0.01600 -0.53154 D25 0.61037 -0.00023 0.00000 0.01115 0.01115 0.62153 D26 -2.08219 -0.00010 0.00000 0.01376 0.01376 -2.06843 D27 2.71817 0.00019 0.00000 0.01410 0.01409 2.73227 D28 0.01573 0.00005 0.00000 -0.00160 -0.00160 0.01413 D29 -3.11044 0.00002 0.00000 -0.00119 -0.00119 -3.11163 D30 3.03826 0.00015 0.00000 0.00033 0.00033 3.03859 D31 -0.08791 0.00012 0.00000 0.00075 0.00075 -0.08716 D32 0.55593 -0.00026 0.00000 -0.00349 -0.00349 0.55244 D33 -2.72549 0.00005 0.00000 0.00144 0.00144 -2.72405 D34 -3.03980 -0.00031 0.00000 -0.00592 -0.00592 -3.04572 D35 -0.03804 -0.00000 0.00000 -0.00099 -0.00099 -0.03902 D36 -1.48287 -0.00042 0.00000 -0.00533 -0.00533 -1.48820 D37 1.51889 -0.00011 0.00000 -0.00040 -0.00040 1.51850 D38 -2.65043 -0.00057 0.00000 -0.01017 -0.01018 -2.66061 D39 -0.32140 0.00042 0.00000 -0.01086 -0.01086 -0.33226 D40 -3.05406 0.00025 0.00000 0.00643 0.00643 -3.04762 D41 0.14970 0.00010 0.00000 0.00435 0.00435 0.15405 D42 0.22586 -0.00004 0.00000 0.00153 0.00153 0.22739 D43 -2.85357 -0.00019 0.00000 -0.00055 -0.00055 -2.85411 D44 -3.10297 -0.00023 0.00000 -0.00447 -0.00447 -3.10744 D45 0.04307 -0.00019 0.00000 -0.00325 -0.00325 0.03982 D46 -0.01839 -0.00009 0.00000 -0.00259 -0.00259 -0.02097 D47 3.12765 -0.00004 0.00000 -0.00136 -0.00136 3.12629 D48 3.09242 0.00023 0.00000 0.00457 0.00457 3.09699 D49 -0.02641 0.00022 0.00000 0.00364 0.00364 -0.02276 D50 0.01168 0.00010 0.00000 0.00252 0.00252 0.01420 D51 -3.10715 0.00008 0.00000 0.00159 0.00159 -3.10556 D52 0.01089 -0.00000 0.00000 0.00069 0.00069 0.01158 D53 -3.13325 0.00004 0.00000 0.00127 0.00127 -3.13198 D54 -3.13517 -0.00005 0.00000 -0.00054 -0.00054 -3.13571 D55 0.00388 -0.00000 0.00000 0.00004 0.00004 0.00392 D56 0.00394 0.00008 0.00000 0.00139 0.00139 0.00532 D57 3.13207 0.00008 0.00000 0.00217 0.00217 3.13424 D58 -3.13515 0.00004 0.00000 0.00081 0.00081 -3.13434 D59 -0.00702 0.00004 0.00000 0.00160 0.00160 -0.00542 D60 -0.01041 -0.00007 0.00000 -0.00144 -0.00144 -0.01185 D61 3.12014 -0.00009 0.00000 -0.00089 -0.00089 3.11925 D62 -3.13855 -0.00007 0.00000 -0.00222 -0.00222 -3.14077 D63 -0.00800 -0.00009 0.00000 -0.00168 -0.00168 -0.00967 D64 0.00204 -0.00001 0.00000 -0.00137 -0.00137 0.00067 D65 -3.13901 -0.00004 0.00000 -0.00167 -0.00167 -3.14068 D66 3.13016 -0.00001 0.00000 -0.00059 -0.00059 3.12957 D67 -0.01089 -0.00004 0.00000 -0.00088 -0.00088 -0.01177 D68 0.00223 -0.00003 0.00000 -0.00059 -0.00059 0.00164 D69 3.12122 -0.00001 0.00000 0.00033 0.00033 3.12155 D70 -3.12819 -0.00000 0.00000 -0.00114 -0.00114 -3.12933 D71 -0.00920 0.00001 0.00000 -0.00022 -0.00022 -0.00942 D72 1.49693 0.00025 0.00000 0.01042 0.01041 1.50734 D73 -0.00252 -0.00003 0.00000 0.00090 0.00090 -0.00162 D74 -3.13627 -0.00004 0.00000 0.00077 0.00077 -3.13550 D75 3.12373 -0.00000 0.00000 0.00048 0.00048 3.12421 D76 -0.01003 -0.00001 0.00000 0.00035 0.00035 -0.00967 Item Value Threshold Converged? Maximum Force 0.001532 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.048905 0.001800 NO RMS Displacement 0.012431 0.001200 NO Predicted change in Energy=-5.979933D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.172617 0.300266 1.007144 2 8 0 -0.242548 -0.702191 1.417475 3 6 0 0.954580 -0.301276 1.936464 4 6 0 1.358955 1.029212 2.061048 5 6 0 2.606639 1.324313 2.603355 6 6 0 3.484804 0.320901 3.021073 7 6 0 4.758216 0.639041 3.711339 8 6 0 5.915930 -0.114474 3.686380 9 6 0 6.437934 -0.947266 2.649448 10 6 0 7.605673 -1.718834 2.912455 11 6 0 8.191229 -2.512661 1.957374 12 6 0 7.638840 -2.565427 0.667918 13 6 0 6.499349 -1.804216 0.362264 14 6 0 5.916331 -1.018947 1.326924 15 1 0 5.051841 -0.427859 1.063324 16 1 0 6.094557 -1.836137 -0.639212 17 7 0 8.241227 -3.376400 -0.331428 18 8 0 9.259701 -4.034934 -0.044754 19 8 0 7.737129 -3.409707 -1.470624 20 1 0 9.072207 -3.095608 2.184533 21 1 0 8.041029 -1.678911 3.904282 22 1 0 6.588430 0.027808 4.527532 23 1 0 4.635064 1.259670 4.588358 24 6 0 3.052351 -1.008744 2.895246 25 6 0 1.812007 -1.319429 2.362789 26 1 0 1.488318 -2.349793 2.276536 27 1 0 3.694191 -1.812201 3.234339 28 1 0 2.935295 2.351418 2.678846 29 1 0 0.718956 1.838291 1.737708 30 1 0 -2.052138 -0.235734 0.658541 31 1 0 -1.447959 0.948762 1.842469 32 1 0 -0.767648 0.904704 0.191694 33 8 0 5.188239 2.608053 2.773070 34 1 0 6.136217 2.483804 2.901511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427698 0.000000 3 C 2.398011 1.364990 0.000000 4 C 2.837417 2.444741 1.396152 0.000000 5 C 4.228397 3.692004 2.411759 1.392083 0.000000 6 C 5.074240 4.184662 2.822324 2.437742 1.397318 7 C 6.527038 5.662893 4.301398 3.798772 2.515255 8 C 7.589323 6.589400 5.264228 4.971493 3.767553 9 C 7.885048 6.797548 5.567119 5.481670 4.454325 10 C 9.206810 8.053763 6.870158 6.877364 5.860599 11 C 9.823294 8.642794 7.567017 7.696465 6.806416 12 C 9.271950 8.133250 7.170419 7.368799 6.648235 13 C 7.981465 6.912387 5.956626 6.110469 5.473881 14 C 7.217740 6.167684 5.050304 5.050106 4.251377 15 H 6.267153 5.313308 4.191175 4.093400 3.379470 16 H 7.751550 6.758305 5.950568 6.158535 5.715615 17 N 10.194612 9.065566 8.227693 8.514636 7.903052 18 O 11.346088 10.175364 9.318823 9.617784 8.944118 19 O 9.964277 8.907693 8.202046 8.535679 8.082708 20 H 10.857009 9.647875 8.588696 8.747779 7.843129 21 H 9.859099 8.703784 7.482510 7.441879 6.343845 22 H 8.526501 7.541062 6.209847 5.868029 4.608475 23 H 6.890189 6.139584 4.797401 4.144067 2.838824 24 C 4.809241 3.624106 2.412554 2.777903 2.393118 25 C 3.656387 2.344311 1.397701 2.410896 2.771044 26 H 3.964183 2.539385 2.144050 3.388340 3.854414 27 H 5.754019 4.475604 3.387158 3.860514 3.379146 28 H 4.886384 4.584132 3.392808 2.148196 1.081045 29 H 2.545053 2.735158 2.161660 1.081091 2.139361 30 H 1.087372 2.016973 3.267681 3.899061 5.283962 31 H 1.092762 2.087890 2.709912 2.816561 4.142433 32 H 1.092842 2.088153 2.732157 2.834154 4.168692 33 O 6.993201 6.502984 5.204611 4.202752 2.888157 34 H 7.859740 7.282964 5.961321 5.064034 3.727095 6 7 8 9 10 6 C 0.000000 7 C 1.482990 0.000000 8 C 2.557843 1.381561 0.000000 9 C 3.235325 2.542722 1.428726 0.000000 10 C 4.599335 3.782301 2.455231 1.424115 0.000000 11 C 5.595620 4.979477 3.730649 2.450198 1.373032 12 C 5.578910 5.275322 4.252845 2.826142 2.399118 13 C 4.546742 4.496371 3.774301 2.443224 2.781136 14 C 3.252331 3.126594 2.526876 1.423474 2.420254 15 H 2.617065 2.869927 2.779439 2.169522 3.407046 16 H 4.986111 5.180696 4.659053 3.423928 3.861551 17 N 6.894407 6.678255 5.673618 4.247138 3.697869 18 O 7.856337 7.497843 6.361774 4.975419 4.104293 19 O 7.223229 7.219351 6.385140 4.972576 4.699757 20 H 6.602379 5.906713 4.593994 3.430877 2.139182 21 H 5.053563 4.023306 2.647827 2.163291 1.083905 22 H 3.462343 2.095104 1.086295 2.121466 2.587279 23 H 2.158881 1.081438 2.083856 3.446778 4.528206 24 C 1.403853 2.508222 3.102531 3.395050 4.608390 25 C 2.433572 3.786072 4.477276 4.649718 5.833372 26 H 3.416562 4.656610 5.156361 5.157988 6.182599 27 H 2.153938 2.714455 2.832445 2.935699 3.925814 28 H 2.131215 2.705794 3.997491 4.811513 6.199513 29 H 3.405792 4.652853 5.883805 6.426298 7.839646 30 H 6.045587 7.514368 8.524824 8.749360 10.027613 31 H 5.110329 6.488852 7.665334 8.150671 9.498905 32 H 5.140969 6.556954 7.610635 7.835225 9.186838 33 O 2.862562 2.223124 2.962402 3.770586 4.958364 34 H 3.423804 2.440873 2.723159 3.453521 4.452144 11 12 13 14 15 11 C 0.000000 12 C 1.403785 0.000000 13 C 2.430787 1.404032 0.000000 14 C 2.793529 2.406849 1.373726 0.000000 15 H 3.873174 3.379068 2.116865 1.079913 0.000000 16 H 3.405287 2.150643 1.080662 2.136645 2.443180 17 N 2.446867 1.421000 2.446857 3.703087 4.561952 18 O 2.732667 2.300988 3.572298 4.706995 5.651983 19 O 3.572404 2.301268 2.732980 4.105765 4.745848 20 H 1.080533 2.153080 3.407045 3.873960 4.953517 21 H 2.123240 3.379603 3.865019 3.404801 4.309457 22 H 3.953310 4.767058 4.551231 3.433847 3.816999 23 H 5.813679 6.246910 5.542817 4.179796 3.930308 24 C 5.435939 5.331053 4.350927 3.265290 2.773325 25 C 6.502510 6.194924 5.119403 4.243676 3.602782 26 H 6.712481 6.361058 5.391894 4.720192 4.226631 27 H 4.727010 4.765933 4.014696 3.034039 2.910829 28 H 7.197543 7.095247 5.944604 4.698258 3.848904 29 H 8.649503 8.271758 6.969408 5.945189 4.936004 30 H 10.573454 9.967076 8.699186 8.034716 7.118096 31 H 10.242489 9.813206 8.539883 7.640055 6.689511 32 H 9.749743 9.107010 7.757357 7.047323 6.033400 33 O 5.992080 6.099345 5.196067 3.971976 3.486919 34 H 5.484444 5.722022 4.996674 3.846679 3.610067 16 17 18 19 20 16 H 0.000000 17 N 2.659950 0.000000 18 O 3.899516 1.246250 0.000000 19 O 2.421861 1.246191 2.177668 0.000000 20 H 4.292576 2.664476 2.426358 3.904006 0.000000 21 H 4.945383 4.567580 4.757194 5.654876 2.455177 22 H 5.514839 6.158722 6.674381 7.008131 4.627582 23 H 6.248330 7.661713 8.419372 8.254523 6.665963 24 C 4.736242 6.552988 7.505506 6.839049 6.410833 25 C 5.255400 7.268067 8.284828 7.360122 7.476436 26 H 5.475661 7.311441 8.283868 7.362898 7.621028 27 H 4.557052 5.986396 6.831390 6.405782 5.627813 28 H 6.206936 8.367948 9.391571 8.571247 8.220470 29 H 6.931685 9.383970 10.517427 9.332183 9.711839 30 H 8.403219 10.807274 11.953503 10.508910 11.587001 31 H 8.414508 10.831121 11.960469 10.692927 11.275985 32 H 7.435890 9.988059 11.180504 9.680324 10.807250 33 O 5.675906 7.400833 8.285302 7.792254 6.925557 34 H 5.585726 7.016049 7.805804 7.510789 6.345386 21 22 23 24 25 21 H 0.000000 22 H 2.326236 0.000000 23 H 4.550145 2.310157 0.000000 24 C 5.133633 4.030217 3.243040 0.000000 25 C 6.426987 5.414368 4.424315 1.385096 0.000000 26 H 6.785106 6.060620 5.317401 2.151143 1.083450 27 H 4.400181 3.665324 3.486402 1.082813 2.131911 28 H 6.619197 4.707675 2.779814 3.369157 3.851855 29 H 8.406992 6.746236 4.878207 3.858788 3.399513 30 H 10.699982 9.470901 7.899263 5.626385 4.360100 31 H 10.059654 8.522985 6.681297 5.019259 4.005346 32 H 9.902079 8.583724 6.974664 5.055974 4.039188 33 O 5.272203 3.419991 2.327963 4.202162 5.195421 34 H 4.686369 2.979993 2.568544 4.659201 5.783908 26 27 28 29 30 26 H 0.000000 27 H 2.464197 0.000000 28 H 4.935279 4.268515 0.000000 29 H 4.292122 4.941460 2.461950 0.000000 30 H 4.429671 6.491555 5.970718 3.625623 0.000000 31 H 4.437410 6.000160 4.677593 2.344730 1.780380 32 H 4.475232 6.045434 4.689423 2.339174 1.780017 33 O 6.206142 4.688667 2.269471 4.651774 8.061105 34 H 6.734776 4.952769 3.211387 5.578337 8.914929 31 32 33 34 31 H 0.000000 32 H 1.786008 0.000000 33 O 6.903505 6.710997 0.000000 34 H 7.810099 7.582876 0.964675 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.629177 -2.179574 0.391398 2 8 0 4.468702 -2.127338 -0.438596 3 6 0 3.647786 -1.041598 -0.336308 4 6 0 3.837799 0.014639 0.556720 5 6 0 2.933520 1.072811 0.577847 6 6 0 1.820657 1.108339 -0.266410 7 6 0 0.929516 2.292017 -0.329904 8 6 0 -0.415879 2.290681 -0.643945 9 6 0 -1.406770 1.290843 -0.399577 10 6 0 -2.715691 1.479325 -0.928071 11 6 0 -3.733177 0.584923 -0.704502 12 6 0 -3.493738 -0.553032 0.081845 13 6 0 -2.222134 -0.765392 0.637932 14 6 0 -1.208589 0.131402 0.402108 15 1 0 -0.244254 -0.043133 0.855767 16 1 0 -2.054330 -1.633828 1.258810 17 7 0 -4.541285 -1.481189 0.327635 18 8 0 -5.666668 -1.268946 -0.163899 19 8 0 -4.309992 -2.485032 1.028914 20 1 0 -4.715749 0.746230 -1.124124 21 1 0 -2.909534 2.358489 -1.531682 22 1 0 -0.809566 3.225707 -1.032243 23 1 0 1.448131 3.216798 -0.542805 24 6 0 1.655984 0.040312 -1.162514 25 6 0 2.549255 -1.017584 -1.200149 26 1 0 2.413437 -1.832870 -1.900667 27 1 0 0.820842 0.046893 -1.851702 28 1 0 3.061605 1.880799 1.284536 29 1 0 4.676411 0.022973 1.238935 30 1 0 6.141989 -3.101233 0.126927 31 1 0 6.288037 -1.328468 0.202582 32 1 0 5.357136 -2.205030 1.449533 33 8 0 1.156680 3.019742 1.758419 34 1 0 0.278768 3.418901 1.735168 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5574046 0.1541135 0.1314577 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1419.5642289337 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.02D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.16D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000075 -0.000175 0.000277 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 20861307. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2524 2339. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 1323 933. Error on total polarization charges = 0.02541 SCF Done: E(RB3LYP) = -935.941644984 A.U. after 13 cycles NFock= 13 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 0.000075352 -0.000010425 -0.000145330 2 8 -0.000174516 -0.000001594 0.000369068 3 6 0.000104346 0.000019971 -0.000230727 4 6 -0.000027077 -0.000020681 -0.000009574 5 6 0.000074715 -0.000187092 -0.000200705 6 6 -0.000589771 0.001288570 0.000279091 7 6 0.000090442 -0.001008513 -0.000411795 8 6 0.000237349 0.000446925 -0.000418873 9 6 0.000381864 -0.000226977 0.000236309 10 6 -0.000069415 0.000023632 0.000069370 11 6 0.000016383 -0.000009689 -0.000043692 12 6 -0.000040798 0.000004967 0.000069913 13 6 -0.000096239 -0.000188554 0.000016736 14 6 0.000045842 -0.000234877 -0.000035488 15 1 0.000111033 0.000123134 -0.000010959 16 1 0.000062642 0.000080276 -0.000029135 17 7 -0.000019630 -0.000077837 -0.000007407 18 8 0.000002817 0.000003658 0.000006602 19 8 -0.000022944 -0.000024573 0.000019051 20 1 0.000007499 0.000011728 -0.000003886 21 1 0.000049642 0.000069594 -0.000025340 22 1 -0.000037429 0.000052726 0.000023633 23 1 0.000108076 -0.000154684 0.000097300 24 6 -0.000007045 0.000014776 0.000123283 25 6 0.000027474 -0.000003731 -0.000079532 26 1 0.000026515 -0.000002380 -0.000052850 27 1 -0.000033016 0.000003572 0.000067489 28 1 -0.000190079 -0.000083379 0.000188505 29 1 -0.000004428 0.000007671 0.000008201 30 1 0.000014835 -0.000000478 -0.000035024 31 1 -0.000035397 -0.000022276 0.000009998 32 1 0.000017312 0.000028579 0.000030321 33 8 -0.000096756 -0.000019430 -0.000052659 34 1 -0.000009597 0.000097391 0.000178108 ------------------------------------------------------------------- Cartesian Forces: Max 0.001288570 RMS 0.000214729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001476303 RMS 0.000217040 Search for a saddle point. Step number 67 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 45 46 47 50 51 52 53 54 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 --- -0.01376 0.00060 0.00275 0.00432 0.00621 Eigenvalues --- 0.00832 0.01274 0.01466 0.01520 0.01604 Eigenvalues --- 0.01740 0.01769 0.01806 0.01895 0.02002 Eigenvalues --- 0.02106 0.02199 0.02284 0.02333 0.02455 Eigenvalues --- 0.02536 0.02597 0.02683 0.02819 0.02892 Eigenvalues --- 0.03056 0.03284 0.03793 0.04529 0.06343 Eigenvalues --- 0.08520 0.08557 0.09692 0.10861 0.10906 Eigenvalues --- 0.11055 0.11250 0.11371 0.11563 0.11795 Eigenvalues --- 0.12052 0.12430 0.12579 0.12758 0.14621 Eigenvalues --- 0.17330 0.17574 0.17694 0.18272 0.18547 Eigenvalues --- 0.18941 0.19141 0.19723 0.19995 0.21880 Eigenvalues --- 0.21986 0.23248 0.24860 0.25623 0.27289 Eigenvalues --- 0.28099 0.31619 0.32105 0.32405 0.32882 Eigenvalues --- 0.33070 0.33826 0.34171 0.34751 0.35196 Eigenvalues --- 0.35327 0.35477 0.35519 0.35592 0.35867 Eigenvalues --- 0.36165 0.36522 0.36612 0.37175 0.38657 Eigenvalues --- 0.39381 0.40337 0.40764 0.42808 0.43697 Eigenvalues --- 0.44125 0.44633 0.46067 0.46209 0.48496 Eigenvalues --- 0.48574 0.51847 0.51879 0.52132 0.64431 Eigenvalues --- 1.81205 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D26 D32 1 0.79972 0.24037 -0.19957 -0.16760 -0.14392 D41 D36 D35 D33 D43 1 0.14079 -0.13550 0.13063 -0.12968 0.12597 RFO step: Lambda0=4.181961915D-08 Lambda=-1.28056438D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01968592 RMS(Int)= 0.00016287 Iteration 2 RMS(Cart)= 0.00018605 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69796 -0.00001 0.00000 -0.00017 -0.00017 2.69779 R2 2.05483 0.00000 0.00000 -0.00000 -0.00000 2.05483 R3 2.06502 0.00000 0.00000 0.00003 0.00003 2.06505 R4 2.06517 0.00000 0.00000 0.00002 0.00002 2.06520 R5 2.57946 0.00001 0.00000 0.00015 0.00015 2.57961 R6 2.63835 -0.00005 0.00000 -0.00020 -0.00020 2.63815 R7 2.64127 -0.00005 0.00000 0.00004 0.00004 2.64131 R8 2.63066 0.00004 0.00000 0.00046 0.00046 2.63111 R9 2.04297 0.00000 0.00000 0.00001 0.00001 2.04297 R10 2.64055 -0.00005 0.00000 -0.00022 -0.00022 2.64033 R11 2.04288 -0.00013 0.00000 -0.00011 -0.00011 2.04277 R12 2.80244 0.00027 0.00000 0.00110 0.00110 2.80355 R13 2.65290 0.00004 0.00000 0.00026 0.00026 2.65316 R14 2.61077 0.00049 0.00000 -0.00083 -0.00083 2.60994 R15 2.04362 -0.00003 0.00000 0.00010 0.00010 2.04372 R16 4.20110 -0.00004 0.00000 0.00020 0.00020 4.20129 R17 2.69990 0.00022 0.00000 0.00007 0.00007 2.69997 R18 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R19 2.69119 -0.00003 0.00000 -0.00021 -0.00021 2.69098 R20 2.68998 0.00002 0.00000 -0.00014 -0.00014 2.68983 R21 2.59465 0.00003 0.00000 0.00007 0.00007 2.59472 R22 2.04828 -0.00000 0.00000 -0.00001 -0.00001 2.04827 R23 2.65277 -0.00005 0.00000 -0.00001 -0.00001 2.65276 R24 2.04191 -0.00000 0.00000 -0.00001 -0.00001 2.04190 R25 2.65324 -0.00003 0.00000 -0.00009 -0.00009 2.65314 R26 2.68530 0.00002 0.00000 0.00024 0.00024 2.68554 R27 2.59597 0.00003 0.00000 0.00007 0.00007 2.59603 R28 2.04215 0.00000 0.00000 -0.00001 -0.00001 2.04215 R29 2.04074 -0.00002 0.00000 0.00001 0.00001 2.04075 R30 2.35507 -0.00000 0.00000 -0.00010 -0.00010 2.35497 R31 2.35496 -0.00001 0.00000 -0.00012 -0.00012 2.35484 R32 4.39921 0.00002 0.00000 -0.00182 -0.00182 4.39739 R33 2.61745 0.00000 0.00000 -0.00011 -0.00011 2.61734 R34 2.04622 0.00000 0.00000 0.00008 0.00008 2.04630 R35 2.04742 0.00000 0.00000 0.00002 0.00002 2.04744 R36 1.82297 0.00000 0.00000 0.00007 0.00007 1.82304 A1 1.84726 0.00000 0.00000 -0.00006 -0.00006 1.84719 A2 1.94028 0.00000 0.00000 0.00007 0.00007 1.94035 A3 1.94057 0.00000 0.00000 0.00005 0.00005 1.94062 A4 1.91112 -0.00000 0.00000 0.00000 0.00000 1.91112 A5 1.91044 -0.00000 0.00000 -0.00003 -0.00003 1.91041 A6 1.91296 -0.00000 0.00000 -0.00004 -0.00004 1.91292 A7 2.06506 -0.00000 0.00000 -0.00002 -0.00002 2.06504 A8 2.17468 0.00004 0.00000 0.00034 0.00034 2.17502 A9 2.02643 0.00001 0.00000 -0.00027 -0.00027 2.02616 A10 2.08207 -0.00005 0.00000 -0.00007 -0.00007 2.08200 A11 2.09021 0.00002 0.00000 0.00020 0.00020 2.09041 A12 2.11185 -0.00001 0.00000 0.00001 0.00001 2.11186 A13 2.08111 -0.00001 0.00000 -0.00022 -0.00022 2.08090 A14 2.12646 0.00007 0.00000 -0.00025 -0.00025 2.12620 A15 2.09566 -0.00010 0.00000 0.00108 0.00108 2.09674 A16 2.06046 0.00003 0.00000 -0.00081 -0.00081 2.05965 A17 2.12321 0.00056 0.00000 0.00269 0.00269 2.12590 A18 2.04851 -0.00014 0.00000 0.00010 0.00010 2.04861 A19 2.10530 -0.00041 0.00000 -0.00278 -0.00278 2.10252 A20 2.20699 0.00111 0.00000 -0.00184 -0.00184 2.20515 A21 1.98537 -0.00042 0.00000 0.00048 0.00048 1.98586 A22 1.73114 -0.00050 0.00000 0.00098 0.00098 1.73212 A23 2.00764 -0.00063 0.00000 0.00167 0.00167 2.00931 A24 1.88952 0.00005 0.00000 -0.00029 -0.00028 1.88923 A25 2.26164 0.00148 0.00000 -0.00147 -0.00147 2.26018 A26 2.01900 -0.00080 0.00000 0.00064 0.00064 2.01963 A27 1.99561 -0.00064 0.00000 0.00121 0.00121 1.99682 A28 2.07300 -0.00030 0.00000 0.00005 0.00005 2.07305 A29 2.17703 0.00038 0.00000 -0.00042 -0.00042 2.17661 A30 2.03171 -0.00008 0.00000 0.00036 0.00036 2.03207 A31 2.13467 0.00004 0.00000 -0.00022 -0.00022 2.13445 A32 2.06961 -0.00002 0.00000 0.00012 0.00012 2.06973 A33 2.07889 -0.00002 0.00000 0.00011 0.00011 2.07899 A34 2.08617 0.00001 0.00000 -0.00002 -0.00002 2.08615 A35 2.10992 -0.00000 0.00000 -0.00003 -0.00003 2.10990 A36 2.08708 -0.00000 0.00000 0.00005 0.00005 2.08713 A37 2.09318 -0.00000 0.00000 0.00014 0.00014 2.09331 A38 2.09513 0.00000 0.00000 0.00001 0.00001 2.09513 A39 2.09481 0.00000 0.00000 -0.00015 -0.00015 2.09466 A40 2.09611 -0.00002 0.00000 -0.00006 -0.00006 2.09605 A41 2.08258 0.00001 0.00000 0.00009 0.00009 2.08267 A42 2.10444 0.00001 0.00000 -0.00004 -0.00004 2.10441 A43 2.12432 0.00005 0.00000 -0.00018 -0.00018 2.12415 A44 2.08582 -0.00006 0.00000 -0.00014 -0.00014 2.08568 A45 2.07284 0.00001 0.00000 0.00030 0.00030 2.07314 A46 2.07857 -0.00000 0.00000 0.00001 0.00001 2.07858 A47 2.07906 -0.00001 0.00000 -0.00008 -0.00008 2.07898 A48 2.12555 0.00001 0.00000 0.00007 0.00007 2.12562 A49 2.12088 0.00010 0.00000 0.00001 0.00001 2.12089 A50 2.08532 -0.00004 0.00000 -0.00021 -0.00021 2.08511 A51 2.07688 -0.00005 0.00000 0.00021 0.00021 2.07709 A52 2.09810 -0.00000 0.00000 0.00003 0.00003 2.09813 A53 2.07739 0.00000 0.00000 -0.00001 -0.00001 2.07737 A54 2.10767 -0.00000 0.00000 -0.00001 -0.00001 2.10766 A55 1.59061 0.00000 0.00000 0.00067 0.00069 1.59131 A56 1.62591 -0.00010 0.00000 -0.01976 -0.01978 1.60613 D1 -3.11408 -0.00009 0.00000 -0.00278 -0.00278 -3.11686 D2 -1.04040 -0.00009 0.00000 -0.00277 -0.00277 -1.04318 D3 1.09609 -0.00009 0.00000 -0.00274 -0.00274 1.09335 D4 -0.03531 0.00016 0.00000 0.00260 0.00260 -0.03271 D5 3.10686 0.00011 0.00000 0.00283 0.00283 3.10969 D6 -3.13872 -0.00002 0.00000 -0.00021 -0.00021 -3.13893 D7 -0.00241 0.00001 0.00000 -0.00066 -0.00066 -0.00307 D8 0.00228 0.00003 0.00000 -0.00045 -0.00045 0.00183 D9 3.13859 0.00006 0.00000 -0.00090 -0.00090 3.13769 D10 3.13424 0.00004 0.00000 0.00027 0.00027 3.13451 D11 -0.01493 0.00005 0.00000 0.00073 0.00073 -0.01420 D12 -0.00681 -0.00000 0.00000 0.00049 0.00049 -0.00632 D13 3.12721 0.00001 0.00000 0.00095 0.00095 3.12816 D14 0.01090 0.00000 0.00000 -0.00030 -0.00030 0.01060 D15 3.11425 0.00010 0.00000 0.00016 0.00016 3.11440 D16 -3.12550 -0.00003 0.00000 0.00014 0.00014 -3.12536 D17 -0.02216 0.00007 0.00000 0.00060 0.00060 -0.02156 D18 -3.04199 -0.00006 0.00000 0.00109 0.00109 -3.04090 D19 -0.01880 -0.00005 0.00000 0.00099 0.00099 -0.01781 D20 0.13711 -0.00015 0.00000 0.00060 0.00060 0.13771 D21 -3.12289 -0.00014 0.00000 0.00050 0.00050 -3.12239 D22 -2.64228 -0.00016 0.00000 0.02188 0.02188 -2.62039 D23 0.95095 -0.00009 0.00000 0.02059 0.02059 0.97154 D24 -0.53154 0.00013 0.00000 0.02127 0.02127 -0.51027 D25 0.62153 -0.00019 0.00000 0.02178 0.02178 0.64331 D26 -2.06843 -0.00012 0.00000 0.02049 0.02049 -2.04794 D27 2.73227 0.00010 0.00000 0.02116 0.02116 2.75343 D28 0.01413 0.00008 0.00000 -0.00095 -0.00095 0.01318 D29 -3.11163 0.00002 0.00000 -0.00218 -0.00218 -3.11381 D30 3.03859 0.00015 0.00000 -0.00066 -0.00066 3.03793 D31 -0.08716 0.00010 0.00000 -0.00189 -0.00189 -0.08905 D32 0.55244 -0.00026 0.00000 -0.00749 -0.00749 0.54495 D33 -2.72405 -0.00000 0.00000 -0.00363 -0.00363 -2.72769 D34 -3.04572 -0.00027 0.00000 -0.00646 -0.00646 -3.05218 D35 -0.03902 -0.00002 0.00000 -0.00260 -0.00260 -0.04162 D36 -1.48820 -0.00041 0.00000 -0.00726 -0.00726 -1.49546 D37 1.51850 -0.00016 0.00000 -0.00340 -0.00340 1.51509 D38 -2.66061 -0.00060 0.00000 -0.04413 -0.04413 -2.70474 D39 -0.33226 0.00043 0.00000 -0.04586 -0.04586 -0.37812 D40 -3.04762 0.00017 0.00000 0.00250 0.00250 -3.04512 D41 0.15405 0.00007 0.00000 0.00271 0.00271 0.15676 D42 0.22739 -0.00007 0.00000 -0.00128 -0.00128 0.22612 D43 -2.85411 -0.00017 0.00000 -0.00107 -0.00107 -2.85519 D44 -3.10744 -0.00017 0.00000 0.00098 0.00098 -3.10646 D45 0.03982 -0.00015 0.00000 0.00069 0.00069 0.04051 D46 -0.02097 -0.00005 0.00000 0.00076 0.00076 -0.02021 D47 3.12629 -0.00004 0.00000 0.00047 0.00047 3.12676 D48 3.09699 0.00017 0.00000 -0.00072 -0.00072 3.09628 D49 -0.02276 0.00018 0.00000 0.00032 0.00032 -0.02244 D50 0.01420 0.00007 0.00000 -0.00050 -0.00050 0.01370 D51 -3.10556 0.00008 0.00000 0.00053 0.00053 -3.10503 D52 0.01158 -0.00001 0.00000 -0.00039 -0.00039 0.01118 D53 -3.13198 0.00002 0.00000 -0.00050 -0.00050 -3.13247 D54 -3.13571 -0.00003 0.00000 -0.00010 -0.00010 -3.13582 D55 0.00392 -0.00000 0.00000 -0.00020 -0.00020 0.00371 D56 0.00532 0.00006 0.00000 -0.00026 -0.00026 0.00506 D57 3.13424 0.00005 0.00000 -0.00069 -0.00069 3.13355 D58 -3.13434 0.00003 0.00000 -0.00016 -0.00016 -3.13450 D59 -0.00542 0.00002 0.00000 -0.00059 -0.00059 -0.00601 D60 -0.01185 -0.00004 0.00000 0.00051 0.00051 -0.01135 D61 3.11925 -0.00009 0.00000 -0.00004 -0.00004 3.11921 D62 -3.14077 -0.00003 0.00000 0.00094 0.00094 -3.13984 D63 -0.00967 -0.00008 0.00000 0.00039 0.00039 -0.00928 D64 0.00067 -0.00001 0.00000 -0.00087 -0.00087 -0.00020 D65 -3.14068 -0.00002 0.00000 -0.00078 -0.00078 -3.14146 D66 3.12957 -0.00002 0.00000 -0.00130 -0.00130 3.12828 D67 -0.01177 -0.00003 0.00000 -0.00121 -0.00121 -0.01298 D68 0.00164 -0.00003 0.00000 -0.00011 -0.00011 0.00153 D69 3.12155 -0.00004 0.00000 -0.00114 -0.00114 3.12041 D70 -3.12933 0.00002 0.00000 0.00045 0.00045 -3.12888 D71 -0.00942 0.00001 0.00000 -0.00059 -0.00059 -0.01000 D72 1.50734 0.00020 0.00000 0.03983 0.03981 1.54715 D73 -0.00162 -0.00005 0.00000 0.00023 0.00023 -0.00139 D74 -3.13550 -0.00006 0.00000 -0.00024 -0.00024 -3.13574 D75 3.12421 0.00000 0.00000 0.00145 0.00145 3.12566 D76 -0.00967 -0.00001 0.00000 0.00098 0.00098 -0.00869 Item Value Threshold Converged? Maximum Force 0.001476 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.104232 0.001800 NO RMS Displacement 0.019668 0.001200 NO Predicted change in Energy=-6.440360D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159617 0.291253 0.991230 2 8 0 -0.237573 -0.709016 1.424077 3 6 0 0.959600 -0.305797 1.941390 4 6 0 1.370529 1.024248 2.046587 5 6 0 2.617708 1.321648 2.589418 6 6 0 3.488521 0.320413 3.026895 7 6 0 4.761444 0.638883 3.719162 8 6 0 5.919677 -0.112853 3.689430 9 6 0 6.436168 -0.945593 2.649649 10 6 0 7.604198 -1.718466 2.906863 11 6 0 8.185038 -2.511380 1.948098 12 6 0 7.626916 -2.562004 0.661034 13 6 0 6.486440 -1.799967 0.361400 14 6 0 5.908300 -1.015384 1.329595 15 1 0 5.043515 -0.422658 1.070653 16 1 0 6.077251 -1.830236 -0.638336 17 7 0 8.224880 -3.371399 -0.342420 18 8 0 9.245106 -4.029670 -0.061668 19 8 0 7.715179 -3.403397 -1.479087 20 1 0 9.066682 -3.095117 2.170573 21 1 0 8.043808 -1.680184 3.896869 22 1 0 6.594717 0.028004 4.528787 23 1 0 4.637099 1.256171 4.598433 24 6 0 3.049847 -1.008961 2.919537 25 6 0 1.810131 -1.321551 2.386879 26 1 0 1.481717 -2.351519 2.314794 27 1 0 3.686956 -1.810298 3.272422 28 1 0 2.952264 2.347742 2.650546 29 1 0 0.736367 1.831453 1.707437 30 1 0 -2.039575 -0.245948 0.645598 31 1 0 -1.437116 0.954807 1.813942 32 1 0 -0.746197 0.880176 0.168682 33 8 0 5.188896 2.613022 2.790286 34 1 0 6.133450 2.509067 2.956668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427607 0.000000 3 C 2.397990 1.365072 0.000000 4 C 2.837728 2.444936 1.396047 0.000000 5 C 4.228960 3.692458 2.412020 1.392324 0.000000 6 C 5.074443 4.184797 2.822393 2.437679 1.397202 7 C 6.528509 5.663428 4.301966 3.800568 2.517557 8 C 7.586830 6.587788 5.262626 4.968569 3.764414 9 C 7.872490 6.789463 5.559116 5.468515 4.441244 10 C 9.193100 8.044316 6.861374 6.864487 5.848773 11 C 9.802700 8.629223 7.554574 7.677753 6.789591 12 C 9.244094 8.115786 7.154221 7.343250 6.625223 13 C 7.951860 6.894331 5.939265 6.081824 5.447534 14 C 7.195640 6.154229 5.036609 5.026483 4.228104 15 H 6.244584 5.300641 4.177344 4.066547 3.351684 16 H 7.715469 6.737038 5.930367 6.124551 5.685174 17 N 10.161812 9.045546 8.209628 8.485940 7.877864 18 O 11.315354 10.156543 9.302101 9.591443 8.921169 19 O 9.925468 8.884499 8.181237 8.502293 8.053756 20 H 10.836768 9.634308 8.576573 8.730137 7.827675 21 H 9.850500 8.697077 7.476553 7.434390 6.337427 22 H 8.527210 7.540730 6.209717 5.869068 4.609910 23 H 6.895281 6.140107 4.798293 4.151648 2.849275 24 C 4.809212 3.624017 2.412539 2.777785 2.393211 25 C 3.656280 2.344201 1.397720 2.410772 2.771228 26 H 3.963927 2.539125 2.144066 3.388230 3.854614 27 H 5.754097 4.475615 3.387277 3.860461 3.379183 28 H 4.887745 4.585091 3.393359 2.149021 1.080988 29 H 2.545570 2.735477 2.161575 1.081094 2.139448 30 H 1.087370 2.016847 3.267677 3.899356 5.284513 31 H 1.092778 2.087870 2.711017 2.818123 4.144578 32 H 1.092854 2.088120 2.731075 2.833339 4.167819 33 O 6.995058 6.507613 5.208365 4.202049 2.884268 34 H 7.872133 7.300331 5.976870 5.071327 3.728979 6 7 8 9 10 6 C 0.000000 7 C 1.483573 0.000000 8 C 2.556793 1.381120 0.000000 9 C 3.230125 2.541480 1.428763 0.000000 10 C 4.594588 3.781293 2.455203 1.424004 0.000000 11 C 5.589287 4.978134 3.730554 2.449981 1.373068 12 C 5.570632 5.273400 4.252551 2.825819 2.399128 13 C 4.537444 4.494237 3.774038 2.443066 2.781260 14 C 3.243534 3.124405 2.526562 1.423397 2.420366 15 H 2.607114 2.867234 2.778783 2.169372 3.407034 16 H 4.976017 5.178387 4.658734 3.423779 3.861670 17 N 6.885845 6.676391 5.673438 4.246940 3.698009 18 O 7.848612 7.496218 6.361656 4.975229 4.104438 19 O 7.213548 7.217088 6.384753 4.972236 4.699772 20 H 6.596591 5.905586 4.593960 3.430680 2.139193 21 H 5.050731 4.022880 2.647922 2.163259 1.083899 22 H 3.462605 2.095126 1.086297 2.122308 2.588407 23 H 2.159769 1.081491 2.084590 3.447052 4.529189 24 C 1.403993 2.506861 3.103493 3.397650 4.609303 25 C 2.433652 3.785305 4.477271 4.648721 5.830878 26 H 3.416661 4.655252 5.157203 5.160944 6.183533 27 H 2.153971 2.711566 2.835535 2.948512 3.935334 28 H 2.130557 2.708371 3.992411 4.794126 6.183870 29 H 3.405667 4.655159 5.880078 6.409952 7.823532 30 H 6.045758 7.515556 8.522460 8.737502 10.014190 31 H 5.112300 6.492443 7.666795 8.142390 9.491376 32 H 5.139607 6.557304 7.603660 7.815049 9.164043 33 O 2.864143 2.223229 2.961906 3.773487 4.960752 34 H 3.433772 2.441595 2.730770 3.481462 4.476340 11 12 13 14 15 11 C 0.000000 12 C 1.403779 0.000000 13 C 2.430834 1.403982 0.000000 14 C 2.793579 2.406792 1.373761 0.000000 15 H 3.873220 3.379134 2.117086 1.079920 0.000000 16 H 3.405343 2.150653 1.080659 2.136652 2.443467 17 N 2.446976 1.421127 2.446821 3.703105 4.562119 18 O 2.732784 2.301061 3.572226 4.706996 5.652084 19 O 3.572402 2.301272 2.732797 4.105620 4.745921 20 H 1.080528 2.153101 3.407076 3.874004 4.953557 21 H 2.123333 3.379650 3.865138 3.404887 4.309366 22 H 3.954434 4.767923 4.551958 3.434336 3.816807 23 H 5.814343 6.246645 5.541885 4.178662 3.927960 24 C 5.437936 5.335011 4.356596 3.270888 2.781517 25 C 6.499820 6.192919 5.118526 4.243415 3.604890 26 H 6.715246 6.367314 5.400667 4.727632 4.237310 27 H 4.741106 4.786198 4.038721 3.056277 2.934891 28 H 7.175404 7.065135 5.910506 4.668370 3.813727 29 H 8.625590 8.238755 6.932703 5.915753 4.902860 30 H 10.553265 9.940091 8.671140 8.014275 7.098032 31 H 10.228308 9.790496 8.513600 7.620457 6.666968 32 H 9.717815 9.066423 7.715656 7.015924 6.002640 33 O 5.995468 6.103978 5.201690 3.976995 3.491937 34 H 5.516440 5.763344 5.042598 3.888421 3.652400 16 17 18 19 20 16 H 0.000000 17 N 2.659898 0.000000 18 O 3.899405 1.246196 0.000000 19 O 2.421674 1.246126 2.177607 0.000000 20 H 4.292621 2.664601 2.426546 3.904051 0.000000 21 H 4.945498 4.567775 4.757438 5.654942 2.455281 22 H 5.515433 6.159711 6.675445 7.008887 4.628787 23 H 6.246895 7.661501 8.419642 8.253629 6.667039 24 C 4.743220 6.557625 7.509561 6.844454 6.412121 25 C 5.255378 7.266357 8.283003 7.358625 7.473275 26 H 5.487408 7.319234 8.290595 7.372654 7.622691 27 H 4.583442 6.008067 6.850897 6.429726 5.639705 28 H 6.167479 8.334681 9.360948 8.533161 8.200073 29 H 6.887355 9.346090 10.482420 9.287702 9.689155 30 H 8.369070 10.775141 11.923120 10.470865 11.566860 31 H 8.380683 10.803708 11.936196 10.658446 11.263162 32 H 7.386275 9.940691 11.134890 9.625956 10.775115 33 O 5.682180 7.405696 8.289260 7.797881 6.928500 34 H 5.635314 7.059599 7.845243 7.558771 6.374062 21 22 23 24 25 21 H 0.000000 22 H 2.327465 0.000000 23 H 4.551927 2.312036 0.000000 24 C 5.132774 4.028782 3.235565 0.000000 25 C 6.423972 5.413070 4.418978 1.385039 0.000000 26 H 6.783413 6.058603 5.309131 2.151095 1.083460 27 H 4.403297 3.662360 3.473371 1.082856 2.132026 28 H 6.610698 4.709186 2.797223 3.368877 3.851974 29 H 8.397851 6.747793 4.889225 3.858669 3.399419 30 H 10.691231 9.471283 7.903116 5.626296 4.359957 31 H 10.058314 8.528756 6.688818 5.021111 4.006829 32 H 9.885293 8.580544 6.981686 5.054304 4.037674 33 O 5.273202 3.417753 2.326998 4.208443 5.201889 34 H 4.699284 2.973214 2.550336 4.678302 5.804256 26 27 28 29 30 26 H 0.000000 27 H 2.464356 0.000000 28 H 4.935413 4.267998 0.000000 29 H 4.292050 4.941408 2.462968 0.000000 30 H 4.429350 6.491576 5.972061 3.626149 0.000000 31 H 4.438720 6.002423 4.680473 2.346035 1.780393 32 H 4.473618 6.043567 4.689565 2.338951 1.780009 33 O 6.214172 4.696173 2.256640 4.648486 8.063758 34 H 6.758397 4.974128 3.199950 5.581061 8.929138 31 32 33 34 31 H 0.000000 32 H 1.786006 0.000000 33 O 6.899779 6.715720 0.000000 34 H 7.812491 7.599717 0.964713 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.606260 -2.196735 0.399528 2 8 0 4.458965 -2.127964 -0.447258 3 6 0 3.639683 -1.041301 -0.340676 4 6 0 3.820240 0.001903 0.569309 5 6 0 2.918550 1.062547 0.592937 6 6 0 1.817748 1.112971 -0.266053 7 6 0 0.928893 2.299119 -0.329153 8 6 0 -0.416801 2.297951 -0.639955 9 6 0 -1.404586 1.294480 -0.397692 10 6 0 -2.714586 1.480908 -0.923934 11 6 0 -3.729355 0.583222 -0.700953 12 6 0 -3.485542 -0.556132 0.082006 13 6 0 -2.212440 -0.766876 0.635145 14 6 0 -1.201678 0.133335 0.400199 15 1 0 -0.236240 -0.039186 0.852298 16 1 0 -2.041309 -1.636466 1.253491 17 7 0 -4.530509 -1.487357 0.327904 18 8 0 -5.657696 -1.275991 -0.159720 19 8 0 -4.295029 -2.492759 1.025432 20 1 0 -4.713080 0.743106 -1.118402 21 1 0 -2.911645 2.361109 -1.524974 22 1 0 -0.812243 3.233204 -1.025920 23 1 0 1.448891 3.222839 -0.543551 24 6 0 1.661983 0.057358 -1.178530 25 6 0 2.552788 -1.002450 -1.218612 26 1 0 2.423856 -1.808042 -1.931554 27 1 0 0.835225 0.075146 -1.877623 28 1 0 3.038400 1.860810 1.311926 29 1 0 4.649224 -0.001738 1.263238 30 1 0 6.118821 -3.117235 0.130580 31 1 0 6.271855 -1.346347 0.232233 32 1 0 5.317972 -2.235001 1.452978 33 8 0 1.160695 3.030472 1.757504 34 1 0 0.301406 3.467454 1.720881 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5539989 0.1547843 0.1318481 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1419.9509326507 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.01D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.39D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000926 0.000035 0.000047 Ang= -0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20956347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 861. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1755 19. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 505. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2643 1148. Error on total polarization charges = 0.02540 SCF Done: E(RB3LYP) = -935.941650966 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 0.000057114 0.000004089 -0.000135419 2 8 -0.000151333 0.000016286 0.000337294 3 6 0.000122882 0.000001281 -0.000197580 4 6 0.000003348 -0.000016702 -0.000049339 5 6 0.000167610 -0.000246235 -0.000142814 6 6 -0.000678605 0.001239473 0.000370705 7 6 0.000061555 -0.000890731 -0.000546595 8 6 0.000066291 0.000380604 -0.000246180 9 6 0.000482107 -0.000154418 0.000223507 10 6 -0.000081733 0.000008803 0.000022586 11 6 0.000029060 -0.000024204 -0.000065627 12 6 -0.000042438 0.000009004 0.000095629 13 6 -0.000096915 -0.000176459 0.000008149 14 6 0.000077009 -0.000225967 -0.000024372 15 1 0.000115094 0.000076207 -0.000015986 16 1 0.000068752 0.000073120 -0.000032994 17 7 -0.000010579 -0.000098674 -0.000015108 18 8 -0.000007428 0.000008184 0.000009826 19 8 -0.000021414 -0.000027110 0.000025887 20 1 0.000009613 0.000004403 -0.000010309 21 1 0.000053940 0.000073596 -0.000029135 22 1 -0.000010446 0.000005413 -0.000001339 23 1 0.000146259 -0.000178812 0.000112528 24 6 0.000050063 0.000041792 0.000055173 25 6 0.000024146 -0.000015127 -0.000086340 26 1 0.000027337 -0.000000349 -0.000051402 27 1 -0.000047566 0.000001731 0.000088271 28 1 -0.000250145 -0.000027207 0.000230647 29 1 -0.000019313 0.000010802 0.000013154 30 1 0.000001922 0.000007258 -0.000032294 31 1 -0.000028693 -0.000018139 0.000007070 32 1 0.000015304 0.000023519 0.000029901 33 8 -0.000111307 0.000100194 -0.000071669 34 1 -0.000021492 0.000014374 0.000124175 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239473 RMS 0.000210159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001679772 RMS 0.000238319 Search for a saddle point. Step number 68 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 44 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 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 0 Eigenvalues --- -0.01364 0.00145 0.00318 0.00346 0.00621 Eigenvalues --- 0.00877 0.01274 0.01465 0.01537 0.01557 Eigenvalues --- 0.01738 0.01767 0.01803 0.01886 0.02002 Eigenvalues --- 0.02097 0.02193 0.02283 0.02332 0.02453 Eigenvalues --- 0.02536 0.02598 0.02680 0.02820 0.02883 Eigenvalues --- 0.03053 0.03287 0.03789 0.04388 0.06280 Eigenvalues --- 0.08520 0.08557 0.09688 0.10861 0.10906 Eigenvalues --- 0.11048 0.11250 0.11363 0.11561 0.11796 Eigenvalues --- 0.12033 0.12428 0.12579 0.12758 0.14619 Eigenvalues --- 0.17329 0.17573 0.17687 0.18272 0.18526 Eigenvalues --- 0.18913 0.19132 0.19723 0.19988 0.21880 Eigenvalues --- 0.21986 0.23249 0.24860 0.25603 0.27287 Eigenvalues --- 0.28088 0.31620 0.32105 0.32407 0.32882 Eigenvalues --- 0.33071 0.33826 0.34171 0.34749 0.35192 Eigenvalues --- 0.35332 0.35476 0.35521 0.35592 0.35867 Eigenvalues --- 0.36165 0.36523 0.36609 0.37175 0.38656 Eigenvalues --- 0.39380 0.40338 0.40764 0.42808 0.43698 Eigenvalues --- 0.44124 0.44619 0.46041 0.46168 0.48495 Eigenvalues --- 0.48570 0.51847 0.51879 0.52132 0.64431 Eigenvalues --- 1.76513 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D26 D41 1 0.80109 0.24320 -0.21176 -0.17983 0.13770 D35 D32 D43 D34 D33 1 0.13473 -0.13369 0.12881 0.12657 -0.12552 RFO step: Lambda0=3.317571728D-07 Lambda=-2.67335018D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01247307 RMS(Int)= 0.00010264 Iteration 2 RMS(Cart)= 0.00014178 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69779 0.00002 0.00000 -0.00004 -0.00004 2.69774 R2 2.05483 0.00001 0.00000 0.00000 0.00000 2.05483 R3 2.06505 -0.00000 0.00000 0.00010 0.00010 2.06515 R4 2.06520 -0.00000 0.00000 -0.00009 -0.00009 2.06511 R5 2.57961 0.00001 0.00000 0.00002 0.00002 2.57964 R6 2.63815 -0.00007 0.00000 -0.00008 -0.00008 2.63807 R7 2.64131 -0.00005 0.00000 0.00011 0.00011 2.64142 R8 2.63111 0.00002 0.00000 0.00012 0.00012 2.63123 R9 2.04297 0.00001 0.00000 -0.00000 -0.00000 2.04297 R10 2.64033 -0.00011 0.00000 -0.00053 -0.00053 2.63980 R11 2.04277 -0.00009 0.00000 -0.00000 -0.00000 2.04277 R12 2.80355 0.00021 0.00000 -0.00023 -0.00023 2.80331 R13 2.65316 0.00001 0.00000 0.00000 0.00000 2.65317 R14 2.60994 0.00056 0.00000 -0.00040 -0.00040 2.60954 R15 2.04372 -0.00005 0.00000 0.00014 0.00014 2.04386 R16 4.20129 -0.00003 0.00000 0.00710 0.00710 4.20840 R17 2.69997 0.00032 0.00000 0.00052 0.00052 2.70049 R18 2.05280 -0.00001 0.00000 0.00001 0.00001 2.05282 R19 2.69098 -0.00000 0.00000 -0.00028 -0.00028 2.69070 R20 2.68983 0.00003 0.00000 -0.00011 -0.00011 2.68972 R21 2.59472 0.00003 0.00000 0.00019 0.00019 2.59491 R22 2.04827 -0.00000 0.00000 -0.00001 -0.00001 2.04827 R23 2.65276 -0.00009 0.00000 -0.00028 -0.00028 2.65247 R24 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R25 2.65314 -0.00003 0.00000 -0.00009 -0.00009 2.65306 R26 2.68554 0.00003 0.00000 0.00048 0.00048 2.68602 R27 2.59603 0.00005 0.00000 0.00009 0.00009 2.59612 R28 2.04215 0.00000 0.00000 -0.00001 -0.00001 2.04214 R29 2.04075 -0.00005 0.00000 0.00004 0.00004 2.04079 R30 2.35497 -0.00001 0.00000 -0.00022 -0.00022 2.35474 R31 2.35484 -0.00001 0.00000 -0.00023 -0.00023 2.35461 R32 4.39739 0.00008 0.00000 0.00602 0.00602 4.40341 R33 2.61734 0.00001 0.00000 -0.00002 -0.00002 2.61732 R34 2.04630 0.00000 0.00000 0.00004 0.00004 2.04634 R35 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R36 1.82304 -0.00000 0.00000 -0.00009 -0.00009 1.82296 A1 1.84719 0.00002 0.00000 -0.00000 -0.00000 1.84719 A2 1.94035 0.00000 0.00000 0.00014 0.00014 1.94049 A3 1.94062 -0.00001 0.00000 -0.00013 -0.00013 1.94049 A4 1.91112 -0.00001 0.00000 -0.00018 -0.00018 1.91094 A5 1.91041 -0.00000 0.00000 0.00018 0.00018 1.91059 A6 1.91292 -0.00000 0.00000 -0.00000 -0.00000 1.91292 A7 2.06504 -0.00002 0.00000 0.00006 0.00006 2.06510 A8 2.17502 -0.00002 0.00000 0.00002 0.00002 2.17503 A9 2.02616 0.00005 0.00000 -0.00006 -0.00006 2.02611 A10 2.08200 -0.00004 0.00000 0.00004 0.00004 2.08204 A11 2.09041 0.00003 0.00000 0.00008 0.00008 2.09049 A12 2.11186 -0.00002 0.00000 0.00001 0.00001 2.11188 A13 2.08090 -0.00001 0.00000 -0.00008 -0.00008 2.08081 A14 2.12620 0.00006 0.00000 -0.00020 -0.00020 2.12600 A15 2.09674 -0.00015 0.00000 -0.00012 -0.00012 2.09662 A16 2.05965 0.00009 0.00000 0.00038 0.00038 2.06003 A17 2.12590 0.00046 0.00000 -0.00009 -0.00009 2.12581 A18 2.04861 -0.00011 0.00000 0.00030 0.00030 2.04891 A19 2.10252 -0.00034 0.00000 -0.00009 -0.00009 2.10243 A20 2.20515 0.00119 0.00000 0.00163 0.00163 2.20678 A21 1.98586 -0.00041 0.00000 0.00033 0.00034 1.98619 A22 1.73212 -0.00058 0.00000 -0.00011 -0.00011 1.73200 A23 2.00931 -0.00073 0.00000 -0.00169 -0.00169 2.00762 A24 1.88923 0.00010 0.00000 -0.00069 -0.00069 1.88854 A25 2.26018 0.00168 0.00000 0.00185 0.00185 2.26202 A26 2.01963 -0.00085 0.00000 -0.00058 -0.00058 2.01906 A27 1.99682 -0.00080 0.00000 -0.00093 -0.00093 1.99589 A28 2.07305 -0.00034 0.00000 0.00005 0.00005 2.07309 A29 2.17661 0.00049 0.00000 -0.00001 -0.00001 2.17660 A30 2.03207 -0.00014 0.00000 0.00006 0.00006 2.03213 A31 2.13445 0.00009 0.00000 -0.00000 -0.00000 2.13445 A32 2.06973 -0.00005 0.00000 0.00003 0.00003 2.06976 A33 2.07899 -0.00005 0.00000 -0.00003 -0.00003 2.07897 A34 2.08615 -0.00000 0.00000 -0.00013 -0.00013 2.08602 A35 2.10990 0.00001 0.00000 0.00010 0.00010 2.10999 A36 2.08713 -0.00001 0.00000 0.00003 0.00003 2.08717 A37 2.09331 -0.00001 0.00000 0.00022 0.00022 2.09354 A38 2.09513 -0.00002 0.00000 -0.00011 -0.00011 2.09502 A39 2.09466 0.00003 0.00000 -0.00011 -0.00011 2.09456 A40 2.09605 -0.00001 0.00000 -0.00018 -0.00018 2.09587 A41 2.08267 -0.00001 0.00000 -0.00005 -0.00005 2.08262 A42 2.10441 0.00001 0.00000 0.00022 0.00022 2.10463 A43 2.12415 0.00007 0.00000 -0.00000 -0.00000 2.12414 A44 2.08568 -0.00005 0.00000 -0.00008 -0.00008 2.08560 A45 2.07314 -0.00002 0.00000 0.00008 0.00008 2.07322 A46 2.07858 -0.00001 0.00000 -0.00003 -0.00003 2.07855 A47 2.07898 -0.00000 0.00000 -0.00015 -0.00015 2.07884 A48 2.12562 0.00002 0.00000 0.00018 0.00018 2.12580 A49 2.12089 0.00008 0.00000 -0.00007 -0.00007 2.12082 A50 2.08511 -0.00003 0.00000 0.00001 0.00001 2.08513 A51 2.07709 -0.00005 0.00000 0.00007 0.00007 2.07716 A52 2.09813 -0.00002 0.00000 -0.00016 -0.00016 2.09797 A53 2.07737 0.00001 0.00000 0.00008 0.00008 2.07745 A54 2.10766 0.00001 0.00000 0.00009 0.00009 2.10775 A55 1.59131 -0.00004 0.00000 -0.00311 -0.00310 1.58820 A56 1.60613 -0.00014 0.00000 0.00860 0.00859 1.61473 D1 -3.11686 -0.00007 0.00000 -0.02606 -0.02606 3.14027 D2 -1.04318 -0.00007 0.00000 -0.02621 -0.02621 -1.06938 D3 1.09335 -0.00008 0.00000 -0.02621 -0.02621 1.06714 D4 -0.03271 0.00015 0.00000 0.02781 0.02781 -0.00490 D5 3.10969 0.00010 0.00000 0.02475 0.02475 3.13444 D6 -3.13893 -0.00003 0.00000 -0.00197 -0.00197 -3.14090 D7 -0.00307 0.00002 0.00000 -0.00102 -0.00102 -0.00409 D8 0.00183 0.00003 0.00000 0.00119 0.00119 0.00302 D9 3.13769 0.00007 0.00000 0.00214 0.00214 3.13982 D10 3.13451 0.00004 0.00000 0.00213 0.00213 3.13663 D11 -0.01420 0.00005 0.00000 0.00256 0.00256 -0.01164 D12 -0.00632 -0.00000 0.00000 -0.00077 -0.00077 -0.00709 D13 3.12816 0.00000 0.00000 -0.00033 -0.00033 3.12783 D14 0.01060 0.00001 0.00000 -0.00048 -0.00048 0.01012 D15 3.11440 0.00012 0.00000 0.00154 0.00154 3.11594 D16 -3.12536 -0.00003 0.00000 -0.00141 -0.00141 -3.12677 D17 -0.02156 0.00008 0.00000 0.00061 0.00061 -0.02095 D18 -3.04090 -0.00010 0.00000 -0.00184 -0.00184 -3.04273 D19 -0.01781 -0.00006 0.00000 -0.00065 -0.00065 -0.01846 D20 0.13771 -0.00020 0.00000 -0.00380 -0.00380 0.13391 D21 -3.12239 -0.00017 0.00000 -0.00262 -0.00262 -3.12500 D22 -2.62039 -0.00023 0.00000 0.00397 0.00397 -2.61643 D23 0.97154 -0.00012 0.00000 0.00372 0.00372 0.97526 D24 -0.51027 0.00011 0.00000 0.00392 0.00392 -0.50635 D25 0.64331 -0.00028 0.00000 0.00272 0.00272 0.64603 D26 -2.04794 -0.00018 0.00000 0.00248 0.00248 -2.04547 D27 2.75343 0.00006 0.00000 0.00267 0.00267 2.75610 D28 0.01318 0.00009 0.00000 0.00109 0.00109 0.01426 D29 -3.11381 0.00004 0.00000 0.00017 0.00017 -3.11364 D30 3.03793 0.00018 0.00000 0.00225 0.00225 3.04019 D31 -0.08905 0.00013 0.00000 0.00134 0.00134 -0.08771 D32 0.54495 -0.00024 0.00000 -0.00484 -0.00484 0.54011 D33 -2.72769 -0.00000 0.00000 -0.00155 -0.00155 -2.72923 D34 -3.05218 -0.00026 0.00000 -0.00413 -0.00413 -3.05631 D35 -0.04162 -0.00003 0.00000 -0.00084 -0.00084 -0.04247 D36 -1.49546 -0.00038 0.00000 -0.00520 -0.00520 -1.50066 D37 1.51509 -0.00014 0.00000 -0.00191 -0.00190 1.51319 D38 -2.70474 -0.00056 0.00000 0.02510 0.02510 -2.67964 D39 -0.37812 0.00054 0.00000 0.02659 0.02659 -0.35154 D40 -3.04512 0.00016 0.00000 -0.00012 -0.00012 -3.04524 D41 0.15676 0.00003 0.00000 -0.00227 -0.00227 0.15449 D42 0.22612 -0.00007 0.00000 -0.00340 -0.00340 0.22272 D43 -2.85519 -0.00019 0.00000 -0.00555 -0.00554 -2.86073 D44 -3.10646 -0.00019 0.00000 -0.00311 -0.00311 -3.10957 D45 0.04051 -0.00017 0.00000 -0.00304 -0.00304 0.03747 D46 -0.02021 -0.00006 0.00000 -0.00114 -0.00114 -0.02135 D47 3.12676 -0.00003 0.00000 -0.00107 -0.00107 3.12569 D48 3.09628 0.00019 0.00000 0.00429 0.00429 3.10056 D49 -0.02244 0.00018 0.00000 0.00411 0.00411 -0.01834 D50 0.01370 0.00008 0.00000 0.00218 0.00218 0.01588 D51 -3.10503 0.00007 0.00000 0.00200 0.00200 -3.10302 D52 0.01118 -0.00001 0.00000 -0.00072 -0.00072 0.01047 D53 -3.13247 0.00003 0.00000 0.00004 0.00004 -3.13243 D54 -3.13582 -0.00004 0.00000 -0.00078 -0.00078 -3.13660 D55 0.00371 0.00000 0.00000 -0.00003 -0.00003 0.00369 D56 0.00506 0.00007 0.00000 0.00162 0.00162 0.00668 D57 3.13355 0.00006 0.00000 0.00167 0.00167 3.13522 D58 -3.13450 0.00003 0.00000 0.00087 0.00087 -3.13362 D59 -0.00601 0.00003 0.00000 0.00093 0.00093 -0.00508 D60 -0.01135 -0.00005 0.00000 -0.00059 -0.00059 -0.01194 D61 3.11921 -0.00009 0.00000 -0.00115 -0.00115 3.11806 D62 -3.13984 -0.00004 0.00000 -0.00065 -0.00065 -3.14049 D63 -0.00928 -0.00008 0.00000 -0.00120 -0.00120 -0.01048 D64 -0.00020 -0.00001 0.00000 -0.01074 -0.01074 -0.01094 D65 -3.14146 -0.00002 0.00000 -0.01086 -0.01086 3.13087 D66 3.12828 -0.00001 0.00000 -0.01068 -0.01068 3.11759 D67 -0.01298 -0.00003 0.00000 -0.01081 -0.01081 -0.02378 D68 0.00153 -0.00003 0.00000 -0.00136 -0.00136 0.00017 D69 3.12041 -0.00001 0.00000 -0.00118 -0.00118 3.11923 D70 -3.12888 0.00001 0.00000 -0.00080 -0.00080 -3.12968 D71 -0.01000 0.00002 0.00000 -0.00062 -0.00062 -0.01063 D72 1.54715 0.00016 0.00000 -0.02346 -0.02346 1.52369 D73 -0.00139 -0.00005 0.00000 -0.00039 -0.00039 -0.00177 D74 -3.13574 -0.00006 0.00000 -0.00083 -0.00083 -3.13657 D75 3.12566 -0.00000 0.00000 0.00053 0.00053 3.12619 D76 -0.00869 -0.00001 0.00000 0.00008 0.00008 -0.00861 Item Value Threshold Converged? Maximum Force 0.001680 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.063856 0.001800 NO RMS Displacement 0.012467 0.001200 NO Predicted change in Energy=-1.328547D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150211 0.291755 0.975736 2 8 0 -0.240191 -0.707935 1.434519 3 6 0 0.958164 -0.305463 1.949706 4 6 0 1.368326 1.024511 2.058165 5 6 0 2.615908 1.321335 2.600548 6 6 0 3.487296 0.319559 3.034733 7 6 0 4.761705 0.636983 3.724477 8 6 0 5.921947 -0.111012 3.689056 9 6 0 6.438147 -0.942833 2.648018 10 6 0 7.609967 -1.710838 2.901734 11 6 0 8.188487 -2.505159 1.942592 12 6 0 7.623249 -2.562614 0.659090 13 6 0 6.479352 -1.804651 0.362392 14 6 0 5.904411 -1.017739 1.330668 15 1 0 5.037441 -0.427246 1.073847 16 1 0 6.065404 -1.839532 -0.635227 17 7 0 8.217579 -3.375184 -0.344315 18 8 0 9.247408 -4.020770 -0.069763 19 8 0 7.694831 -3.422353 -1.474377 20 1 0 9.073212 -3.085251 2.162356 21 1 0 8.054593 -1.667753 3.889297 22 1 0 6.598757 0.029964 4.526976 23 1 0 4.639404 1.250228 4.606947 24 6 0 3.049032 -1.009800 2.925505 25 6 0 1.809214 -1.321897 2.392826 26 1 0 1.481291 -2.351861 2.318516 27 1 0 3.686910 -1.811539 3.276140 28 1 0 2.949088 2.347647 2.665398 29 1 0 0.732939 1.832296 1.722710 30 1 0 -2.022621 -0.245674 0.611807 31 1 0 -1.446191 0.959326 1.788767 32 1 0 -0.716460 0.876463 0.160748 33 8 0 5.183485 2.619395 2.801646 34 1 0 6.130454 2.503134 2.944186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427585 0.000000 3 C 2.398027 1.365085 0.000000 4 C 2.837536 2.444920 1.396004 0.000000 5 C 4.228912 3.692541 2.412090 1.392388 0.000000 6 C 5.074122 4.184565 2.822135 2.437350 1.396920 7 C 6.528821 5.663186 4.301737 3.800236 2.517141 8 C 7.585496 6.588718 5.263296 4.968368 3.763823 9 C 7.867904 6.791757 5.560944 5.470051 4.442772 10 C 9.190242 8.048820 6.864977 6.866718 5.850248 11 C 9.796367 8.633120 7.557531 7.680268 6.791803 12 C 9.231537 8.116330 7.154284 7.344994 6.627803 13 C 7.936078 6.892350 5.937225 6.082959 5.450443 14 C 7.183901 6.153283 5.035464 5.027534 4.230615 15 H 6.230058 5.297383 4.174022 4.066803 3.354425 16 H 7.694328 6.732375 5.926140 6.125328 5.688614 17 N 10.146155 9.045017 8.208825 8.487726 7.880876 18 O 11.304928 10.161312 9.305553 9.594940 8.924428 19 O 9.901132 8.876616 8.174474 8.501654 8.056243 20 H 10.831926 9.639546 8.580585 8.733056 7.829864 21 H 9.851747 8.703483 7.481788 7.436901 6.338360 22 H 8.527974 7.541817 6.210565 5.868693 4.608888 23 H 6.901015 6.140778 4.799233 4.152974 2.850479 24 C 4.809291 3.623968 2.412468 2.777673 2.393194 25 C 3.656530 2.344219 1.397777 2.410812 2.771386 26 H 3.964412 2.539181 2.144161 3.388279 3.854772 27 H 5.754428 4.475671 3.387292 3.860373 3.379108 28 H 4.887320 4.585100 3.393373 2.149006 1.080986 29 H 2.545091 2.735472 2.161542 1.081093 2.139452 30 H 1.087370 2.016828 3.267817 3.899210 5.284558 31 H 1.092829 2.087987 2.721492 2.828132 4.158207 32 H 1.092808 2.087976 2.720604 2.822843 4.153939 33 O 6.990534 6.508182 5.209024 4.201412 2.884069 34 H 7.859585 7.292131 5.969069 5.064506 3.723811 6 7 8 9 10 6 C 0.000000 7 C 1.483450 0.000000 8 C 2.557549 1.380911 0.000000 9 C 3.232755 2.542645 1.429037 0.000000 10 C 4.597458 3.781768 2.455347 1.423855 0.000000 11 C 5.592227 4.979057 3.730855 2.449934 1.373167 12 C 5.572855 5.274700 4.252702 2.825596 2.398990 13 C 4.539392 4.496166 3.774362 2.443055 2.781250 14 C 3.245712 3.126372 2.526748 1.423341 2.420239 15 H 2.608782 2.869574 2.778789 2.169291 3.406856 16 H 4.977642 5.180712 4.659161 3.423844 3.861649 17 N 6.888009 6.677995 5.673872 4.246972 3.698118 18 O 7.852085 7.497496 6.361887 4.975136 4.104485 19 O 7.213691 7.218693 6.385072 4.972064 4.699664 20 H 6.599715 5.906297 4.594276 3.430654 2.139340 21 H 5.053701 4.022696 2.647964 2.163141 1.083896 22 H 3.462925 2.094573 1.086304 2.121935 2.587343 23 H 2.159943 1.081563 2.083366 3.447085 4.527682 24 C 1.403995 2.506691 3.105555 3.401116 4.614558 25 C 2.433595 3.785196 4.478954 4.651434 5.836009 26 H 3.416652 4.655216 5.159381 5.163755 6.189647 27 H 2.153997 2.711356 2.838606 2.952710 3.942169 28 H 2.130544 2.708063 3.991338 4.795946 6.184735 29 H 3.405328 4.654761 5.879521 6.411469 7.825433 30 H 6.045597 7.516307 8.520784 8.730223 10.008857 31 H 5.128452 6.510672 7.684151 8.155937 9.506969 32 H 5.122645 6.539710 7.582382 7.790042 9.139831 33 O 2.867165 2.226988 2.964447 3.779848 4.964751 34 H 3.429648 2.442304 2.726182 3.472331 4.466354 11 12 13 14 15 11 C 0.000000 12 C 1.403628 0.000000 13 C 2.430820 1.403936 0.000000 14 C 2.793542 2.406670 1.373808 0.000000 15 H 3.873180 3.379086 2.117196 1.079942 0.000000 16 H 3.405244 2.150578 1.080654 2.136821 2.443807 17 N 2.446984 1.421379 2.446925 3.703223 4.562323 18 O 2.732757 2.301160 3.572124 4.706913 5.651997 19 O 3.572201 2.301295 2.732777 4.105613 4.746139 20 H 1.080528 2.152987 3.407039 3.873966 4.953513 21 H 2.123403 3.379508 3.865125 3.404759 4.309155 22 H 3.953875 4.767765 4.552343 3.434557 3.817178 23 H 5.813580 6.247133 5.543820 4.180660 3.931304 24 C 5.442078 5.335853 4.355276 3.270589 2.778808 25 C 6.503687 6.192594 5.115262 4.241619 3.600216 26 H 6.719472 6.365671 5.395042 4.724375 4.230786 27 H 4.745909 4.786213 4.035803 3.054880 2.930921 28 H 7.177986 7.069916 5.916771 4.673463 3.820247 29 H 8.628271 8.241534 6.935352 5.917813 4.904619 30 H 10.542437 9.920345 8.647321 7.996916 7.077494 31 H 10.239792 9.794640 8.514009 7.625613 6.668671 32 H 9.690635 9.034729 7.681715 6.985173 5.969990 33 O 6.002422 6.115244 5.215498 3.989017 3.505516 34 H 5.506514 5.754294 5.034323 3.879572 3.644170 16 17 18 19 20 16 H 0.000000 17 N 2.659833 0.000000 18 O 3.899063 1.246077 0.000000 19 O 2.421679 1.246006 2.177507 0.000000 20 H 4.292458 2.664502 2.426499 3.903768 0.000000 21 H 4.945473 4.567862 4.757484 5.654826 2.455445 22 H 5.516141 6.159958 6.674863 7.009715 4.628057 23 H 6.249838 7.662425 8.419545 8.255371 6.665662 24 C 4.739806 6.557488 7.513816 6.838335 6.417214 25 C 5.249019 7.264645 8.287037 7.348991 7.478516 26 H 5.477332 7.315425 8.294679 7.357994 7.628861 27 H 4.577861 6.006633 6.855283 6.420714 5.645804 28 H 6.175598 8.340633 9.365184 8.541237 8.202093 29 H 6.890382 9.349346 10.486539 9.289814 9.692043 30 H 8.337363 10.750334 11.905017 10.434190 11.557894 31 H 8.374569 10.804002 11.941882 10.649202 11.276347 32 H 7.348733 9.906999 11.104714 9.586619 10.748920 33 O 5.698413 7.418745 8.297725 7.816262 6.934093 34 H 5.628070 7.051592 7.833301 7.555288 6.364050 21 22 23 24 25 21 H 0.000000 22 H 2.325582 0.000000 23 H 4.548972 2.309655 0.000000 24 C 5.139790 4.030678 3.234850 0.000000 25 C 6.431470 5.414966 4.419065 1.385027 0.000000 26 H 6.792913 6.061258 5.309016 2.151134 1.083458 27 H 4.412855 3.665321 3.471701 1.082876 2.132073 28 H 6.609656 4.707145 2.798413 3.368990 3.852164 29 H 8.399468 6.746861 4.890614 3.858563 3.399464 30 H 10.691795 9.472734 7.910843 5.626610 4.360417 31 H 10.078624 8.548842 6.712766 5.037525 4.020762 32 H 9.864405 8.561128 6.970916 5.037936 4.024175 33 O 5.273128 3.418320 2.330184 4.212159 5.204482 34 H 4.689546 2.973399 2.560816 4.672924 5.797239 26 27 28 29 30 26 H 0.000000 27 H 2.464498 0.000000 28 H 4.935599 4.268046 0.000000 29 H 4.292107 4.941318 2.462836 0.000000 30 H 4.430155 6.492253 5.971636 3.625627 0.000000 31 H 4.451376 6.019859 4.691949 2.348413 1.780318 32 H 4.461855 6.026665 4.676953 2.335401 1.780085 33 O 6.217158 4.700858 2.254982 4.646611 8.058038 34 H 6.751086 4.969659 3.197341 5.574513 8.914514 31 32 33 34 31 H 0.000000 32 H 1.786007 0.000000 33 O 6.909005 6.694887 0.000000 34 H 7.818176 7.567946 0.964668 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.590944 -2.209875 0.414597 2 8 0 4.459714 -2.126582 -0.452224 3 6 0 3.639834 -1.040467 -0.344474 4 6 0 3.822620 0.004297 0.563206 5 6 0 2.921398 1.065423 0.586792 6 6 0 1.819467 1.114808 -0.270350 7 6 0 0.929689 2.300176 -0.332160 8 6 0 -0.417315 2.299693 -0.636289 9 6 0 -1.405834 1.296836 -0.392864 10 6 0 -2.717642 1.486847 -0.912882 11 6 0 -3.731972 0.588172 -0.691284 12 6 0 -3.485213 -0.556146 0.083195 13 6 0 -2.210451 -0.770191 0.631103 14 6 0 -1.200600 0.131727 0.398527 15 1 0 -0.233970 -0.042689 0.847390 16 1 0 -2.037550 -1.643330 1.243922 17 7 0 -4.529227 -1.489643 0.325968 18 8 0 -5.660803 -1.269648 -0.147155 19 8 0 -4.288081 -2.505371 1.006171 20 1 0 -4.717261 0.750783 -1.103966 21 1 0 -2.916678 2.370620 -1.507995 22 1 0 -0.813482 3.235237 -1.020821 23 1 0 1.447867 3.223948 -0.551060 24 6 0 1.662018 0.058380 -1.181598 25 6 0 2.551968 -1.002144 -1.221319 26 1 0 2.421443 -1.808821 -1.932738 27 1 0 0.834139 0.075688 -1.879408 28 1 0 3.043993 1.865576 1.303212 29 1 0 4.653488 0.002044 1.254883 30 1 0 6.092299 -3.140459 0.159589 31 1 0 6.273895 -1.371954 0.254155 32 1 0 5.283885 -2.237012 1.463028 33 8 0 1.171416 3.037810 1.755168 34 1 0 0.301108 3.452977 1.727157 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5528757 0.1549292 0.1318064 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1419.8229316184 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.01D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.40D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000385 -0.000128 0.000222 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= 21051603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 500. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2276 319. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2590 559. Error on total polarization charges = 0.02544 SCF Done: E(RB3LYP) = -935.941665390 A.U. after 13 cycles NFock= 13 Conv=0.62D-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 -0.000000714 0.000003002 0.000003699 2 8 -0.000007447 -0.000001185 0.000015620 3 6 0.000021059 -0.000012858 0.000015549 4 6 0.000017692 -0.000000643 -0.000089613 5 6 -0.000082312 -0.000142119 -0.000084767 6 6 -0.000483159 0.001108392 0.000315156 7 6 0.000163295 -0.001078473 -0.000249585 8 6 0.000122261 0.000301978 -0.000194371 9 6 0.000275843 -0.000173554 0.000105478 10 6 -0.000062210 0.000024042 0.000061648 11 6 0.000040429 0.000030060 -0.000057308 12 6 -0.000057376 0.000019172 0.000069866 13 6 -0.000075504 -0.000212556 0.000019792 14 6 0.000105735 -0.000156515 -0.000010772 15 1 0.000094253 0.000063751 -0.000004344 16 1 0.000052594 0.000076795 -0.000030325 17 7 -0.000001796 -0.000096018 -0.000039180 18 8 -0.000039415 -0.000018494 0.000025315 19 8 0.000006002 0.000013156 0.000020343 20 1 0.000001863 0.000002418 0.000000169 21 1 0.000040243 0.000050879 -0.000022217 22 1 0.000002617 0.000081746 -0.000013775 23 1 0.000099452 -0.000057692 -0.000033025 24 6 0.000055964 0.000023375 0.000001495 25 6 0.000000366 0.000018705 -0.000053775 26 1 0.000021743 0.000000412 -0.000041075 27 1 -0.000047809 0.000004619 0.000075690 28 1 -0.000200986 -0.000070585 0.000137903 29 1 -0.000017861 0.000008691 0.000013029 30 1 -0.000013811 0.000007403 0.000012661 31 1 0.000010864 0.000012763 -0.000003326 32 1 -0.000008526 -0.000007522 -0.000004396 33 8 -0.000021911 0.000107449 -0.000123836 34 1 -0.000011438 0.000069406 0.000162278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108392 RMS 0.000183429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001336878 RMS 0.000200025 Search for a saddle point. Step number 69 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 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 0 0 Eigenvalues --- -0.01376 0.00142 0.00288 0.00411 0.00610 Eigenvalues --- 0.00868 0.01275 0.01437 0.01536 0.01588 Eigenvalues --- 0.01741 0.01768 0.01805 0.01889 0.02004 Eigenvalues --- 0.02098 0.02191 0.02283 0.02332 0.02452 Eigenvalues --- 0.02536 0.02602 0.02679 0.02820 0.02881 Eigenvalues --- 0.03052 0.03281 0.03776 0.04278 0.06223 Eigenvalues --- 0.08520 0.08557 0.09689 0.10861 0.10905 Eigenvalues --- 0.11042 0.11250 0.11355 0.11561 0.11797 Eigenvalues --- 0.12014 0.12427 0.12578 0.12758 0.14622 Eigenvalues --- 0.17327 0.17573 0.17681 0.18272 0.18511 Eigenvalues --- 0.18898 0.19128 0.19723 0.19983 0.21880 Eigenvalues --- 0.21986 0.23252 0.24860 0.25593 0.27286 Eigenvalues --- 0.28082 0.31621 0.32105 0.32411 0.32882 Eigenvalues --- 0.33071 0.33826 0.34172 0.34746 0.35189 Eigenvalues --- 0.35329 0.35476 0.35519 0.35592 0.35868 Eigenvalues --- 0.36166 0.36523 0.36608 0.37175 0.38657 Eigenvalues --- 0.39381 0.40339 0.40765 0.42808 0.43697 Eigenvalues --- 0.44123 0.44610 0.46015 0.46150 0.48495 Eigenvalues --- 0.48567 0.51846 0.51879 0.52132 0.64430 Eigenvalues --- 1.73319 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D26 D32 1 0.79943 0.23887 -0.19426 -0.16240 -0.14024 D41 D35 D36 D33 D43 1 0.13667 0.13112 -0.13105 -0.13012 0.12590 RFO step: Lambda0=4.241950771D-07 Lambda=-7.38147007D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00543995 RMS(Int)= 0.00000764 Iteration 2 RMS(Cart)= 0.00001345 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69774 0.00001 0.00000 0.00006 0.00006 2.69780 R2 2.05483 0.00001 0.00000 0.00001 0.00001 2.05484 R3 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06514 R4 2.06511 -0.00000 0.00000 -0.00002 -0.00002 2.06509 R5 2.57964 0.00001 0.00000 -0.00002 -0.00002 2.57962 R6 2.63807 -0.00006 0.00000 -0.00001 -0.00001 2.63805 R7 2.64142 -0.00007 0.00000 -0.00009 -0.00009 2.64133 R8 2.63123 0.00003 0.00000 -0.00005 -0.00005 2.63119 R9 2.04297 0.00001 0.00000 0.00001 0.00001 2.04298 R10 2.63980 0.00008 0.00000 0.00028 0.00028 2.64008 R11 2.04277 -0.00012 0.00000 -0.00006 -0.00006 2.04270 R12 2.80331 0.00031 0.00000 0.00014 0.00014 2.80346 R13 2.65317 0.00003 0.00000 0.00003 0.00003 2.65319 R14 2.60954 0.00041 0.00000 0.00033 0.00033 2.60987 R15 2.04386 -0.00008 0.00000 -0.00020 -0.00020 2.04366 R16 4.20840 0.00009 0.00000 -0.00432 -0.00432 4.20408 R17 2.70049 0.00024 0.00000 -0.00051 -0.00051 2.69998 R18 2.05282 0.00000 0.00000 -0.00000 -0.00000 2.05281 R19 2.69070 -0.00002 0.00000 0.00016 0.00016 2.69086 R20 2.68972 -0.00001 0.00000 0.00012 0.00012 2.68985 R21 2.59491 0.00001 0.00000 -0.00012 -0.00012 2.59479 R22 2.04827 -0.00000 0.00000 0.00000 0.00000 2.04827 R23 2.65247 -0.00005 0.00000 0.00014 0.00014 2.65262 R24 2.04190 -0.00000 0.00000 0.00001 0.00001 2.04191 R25 2.65306 -0.00005 0.00000 0.00010 0.00010 2.65315 R26 2.68602 0.00004 0.00000 -0.00033 -0.00033 2.68569 R27 2.59612 0.00005 0.00000 -0.00008 -0.00008 2.59604 R28 2.04214 0.00000 0.00000 0.00002 0.00002 2.04216 R29 2.04079 -0.00004 0.00000 -0.00000 -0.00000 2.04079 R30 2.35474 -0.00002 0.00000 0.00014 0.00014 2.35489 R31 2.35461 -0.00002 0.00000 0.00014 0.00014 2.35475 R32 4.40341 0.00004 0.00000 -0.00476 -0.00476 4.39865 R33 2.61732 0.00001 0.00000 -0.00000 -0.00000 2.61732 R34 2.04634 -0.00001 0.00000 -0.00004 -0.00004 2.04630 R35 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R36 1.82296 0.00000 0.00000 0.00002 0.00002 1.82298 A1 1.84719 0.00001 0.00000 0.00004 0.00004 1.84724 A2 1.94049 -0.00000 0.00000 0.00000 0.00000 1.94049 A3 1.94049 0.00000 0.00000 -0.00002 -0.00002 1.94048 A4 1.91094 -0.00000 0.00000 -0.00003 -0.00003 1.91091 A5 1.91059 -0.00001 0.00000 0.00000 0.00000 1.91059 A6 1.91292 -0.00000 0.00000 -0.00000 -0.00000 1.91292 A7 2.06510 -0.00001 0.00000 0.00002 0.00002 2.06512 A8 2.17503 0.00001 0.00000 -0.00003 -0.00003 2.17500 A9 2.02611 0.00003 0.00000 0.00010 0.00010 2.02620 A10 2.08204 -0.00004 0.00000 -0.00006 -0.00006 2.08198 A11 2.09049 0.00002 0.00000 -0.00001 -0.00001 2.09048 A12 2.11188 -0.00001 0.00000 -0.00002 -0.00002 2.11186 A13 2.08081 -0.00000 0.00000 0.00003 0.00003 2.08085 A14 2.12600 0.00008 0.00000 0.00018 0.00018 2.12619 A15 2.09662 -0.00014 0.00000 -0.00043 -0.00043 2.09619 A16 2.06003 0.00006 0.00000 0.00024 0.00024 2.06027 A17 2.12581 0.00058 0.00000 0.00017 0.00016 2.12598 A18 2.04891 -0.00019 0.00000 -0.00033 -0.00034 2.04858 A19 2.10243 -0.00039 0.00000 -0.00003 -0.00004 2.10239 A20 2.20678 0.00102 0.00000 0.00122 0.00122 2.20800 A21 1.98619 -0.00041 0.00000 -0.00127 -0.00127 1.98492 A22 1.73200 -0.00039 0.00000 0.00028 0.00028 1.73229 A23 2.00762 -0.00054 0.00000 0.00012 0.00013 2.00774 A24 1.88854 -0.00001 0.00000 -0.00046 -0.00046 1.88808 A25 2.26202 0.00134 0.00000 0.00037 0.00037 2.26239 A26 2.01906 -0.00071 0.00000 -0.00048 -0.00048 2.01858 A27 1.99589 -0.00060 0.00000 0.00021 0.00021 1.99610 A28 2.07309 -0.00034 0.00000 -0.00014 -0.00014 2.07295 A29 2.17660 0.00044 0.00000 0.00021 0.00021 2.17681 A30 2.03213 -0.00009 0.00000 -0.00004 -0.00004 2.03210 A31 2.13445 0.00005 0.00000 -0.00004 -0.00004 2.13441 A32 2.06976 -0.00002 0.00000 -0.00001 -0.00001 2.06975 A33 2.07897 -0.00003 0.00000 0.00004 0.00004 2.07901 A34 2.08602 0.00000 0.00000 0.00009 0.00009 2.08611 A35 2.10999 -0.00000 0.00000 -0.00004 -0.00004 2.10996 A36 2.08717 -0.00000 0.00000 -0.00005 -0.00005 2.08712 A37 2.09354 -0.00001 0.00000 -0.00010 -0.00010 2.09344 A38 2.09502 -0.00001 0.00000 0.00003 0.00003 2.09505 A39 2.09456 0.00002 0.00000 0.00007 0.00007 2.09462 A40 2.09587 -0.00001 0.00000 0.00005 0.00005 2.09592 A41 2.08262 0.00001 0.00000 0.00000 0.00000 2.08263 A42 2.10463 0.00000 0.00000 -0.00006 -0.00006 2.10457 A43 2.12414 0.00005 0.00000 0.00000 0.00000 2.12415 A44 2.08560 -0.00005 0.00000 -0.00013 -0.00013 2.08547 A45 2.07322 -0.00001 0.00000 0.00011 0.00011 2.07334 A46 2.07855 -0.00002 0.00000 0.00004 0.00004 2.07858 A47 2.07884 -0.00001 0.00000 0.00005 0.00005 2.07889 A48 2.12580 0.00002 0.00000 -0.00009 -0.00009 2.12572 A49 2.12082 0.00011 0.00000 0.00016 0.00016 2.12098 A50 2.08513 -0.00004 0.00000 0.00006 0.00006 2.08519 A51 2.07716 -0.00007 0.00000 -0.00023 -0.00023 2.07693 A52 2.09797 0.00002 0.00000 0.00006 0.00006 2.09803 A53 2.07745 -0.00001 0.00000 0.00001 0.00001 2.07746 A54 2.10775 -0.00001 0.00000 -0.00007 -0.00007 2.10768 A55 1.58820 -0.00001 0.00000 0.00184 0.00184 1.59005 A56 1.61473 -0.00009 0.00000 0.00351 0.00351 1.61824 D1 3.14027 0.00002 0.00000 -0.00231 -0.00231 3.13796 D2 -1.06938 0.00003 0.00000 -0.00232 -0.00232 -1.07170 D3 1.06714 0.00002 0.00000 -0.00233 -0.00233 1.06481 D4 -0.00490 0.00003 0.00000 0.00293 0.00293 -0.00197 D5 3.13444 0.00000 0.00000 0.00256 0.00256 3.13700 D6 -3.14090 -0.00002 0.00000 -0.00084 -0.00084 3.14145 D7 -0.00409 0.00002 0.00000 -0.00040 -0.00040 -0.00449 D8 0.00302 0.00001 0.00000 -0.00046 -0.00046 0.00255 D9 3.13982 0.00005 0.00000 -0.00002 -0.00002 3.13981 D10 3.13663 0.00003 0.00000 0.00080 0.00080 3.13743 D11 -0.01164 0.00003 0.00000 0.00064 0.00064 -0.01100 D12 -0.00709 0.00000 0.00000 0.00045 0.00045 -0.00664 D13 3.12783 0.00000 0.00000 0.00029 0.00029 3.12812 D14 0.01012 0.00001 0.00000 0.00026 0.00026 0.01038 D15 3.11594 0.00008 0.00000 0.00022 0.00022 3.11615 D16 -3.12677 -0.00002 0.00000 -0.00018 -0.00018 -3.12695 D17 -0.02095 0.00005 0.00000 -0.00022 -0.00022 -0.02118 D18 -3.04273 -0.00006 0.00000 0.00196 0.00196 -3.04078 D19 -0.01846 -0.00005 0.00000 -0.00002 -0.00002 -0.01849 D20 0.13391 -0.00012 0.00000 0.00201 0.00201 0.13592 D21 -3.12500 -0.00012 0.00000 0.00003 0.00003 -3.12497 D22 -2.61643 -0.00020 0.00000 -0.00456 -0.00456 -2.62099 D23 0.97526 -0.00018 0.00000 -0.00469 -0.00469 0.97057 D24 -0.50635 0.00005 0.00000 -0.00416 -0.00416 -0.51052 D25 0.64603 -0.00023 0.00000 -0.00250 -0.00250 0.64353 D26 -2.04547 -0.00020 0.00000 -0.00263 -0.00263 -2.04809 D27 2.75610 0.00003 0.00000 -0.00210 -0.00210 2.75400 D28 0.01426 0.00007 0.00000 0.00001 0.00001 0.01427 D29 -3.11364 0.00003 0.00000 0.00019 0.00019 -3.11345 D30 3.04019 0.00014 0.00000 -0.00193 -0.00193 3.03825 D31 -0.08771 0.00010 0.00000 -0.00175 -0.00175 -0.08947 D32 0.54011 -0.00018 0.00000 -0.00129 -0.00129 0.53882 D33 -2.72923 -0.00000 0.00000 -0.00024 -0.00024 -2.72947 D34 -3.05631 -0.00017 0.00000 -0.00147 -0.00147 -3.05778 D35 -0.04247 0.00001 0.00000 -0.00041 -0.00041 -0.04288 D36 -1.50066 -0.00036 0.00000 -0.00215 -0.00215 -1.50280 D37 1.51319 -0.00018 0.00000 -0.00109 -0.00109 1.51209 D38 -2.67964 -0.00056 0.00000 0.00267 0.00267 -2.67697 D39 -0.35154 0.00040 0.00000 0.00403 0.00403 -0.34751 D40 -3.04524 0.00015 0.00000 -0.00186 -0.00186 -3.04710 D41 0.15449 0.00006 0.00000 -0.00250 -0.00250 0.15199 D42 0.22272 -0.00002 0.00000 -0.00286 -0.00286 0.21986 D43 -2.86073 -0.00010 0.00000 -0.00350 -0.00350 -2.86423 D44 -3.10957 -0.00014 0.00000 -0.00250 -0.00250 -3.11207 D45 0.03747 -0.00012 0.00000 -0.00176 -0.00176 0.03571 D46 -0.02135 -0.00005 0.00000 -0.00190 -0.00190 -0.02325 D47 3.12569 -0.00003 0.00000 -0.00116 -0.00116 3.12453 D48 3.10056 0.00014 0.00000 0.00296 0.00296 3.10352 D49 -0.01834 0.00013 0.00000 0.00370 0.00370 -0.01464 D50 0.01588 0.00007 0.00000 0.00233 0.00233 0.01821 D51 -3.10302 0.00006 0.00000 0.00308 0.00308 -3.09995 D52 0.01047 -0.00001 0.00000 0.00009 0.00009 0.01055 D53 -3.13243 0.00003 0.00000 0.00059 0.00059 -3.13185 D54 -3.13660 -0.00003 0.00000 -0.00066 -0.00066 -3.13726 D55 0.00369 0.00000 0.00000 -0.00016 -0.00016 0.00353 D56 0.00668 0.00006 0.00000 0.00139 0.00139 0.00807 D57 3.13522 0.00005 0.00000 0.00133 0.00133 3.13655 D58 -3.13362 0.00002 0.00000 0.00090 0.00090 -3.13272 D59 -0.00508 0.00002 0.00000 0.00084 0.00084 -0.00424 D60 -0.01194 -0.00004 0.00000 -0.00096 -0.00096 -0.01290 D61 3.11806 -0.00008 0.00000 -0.00162 -0.00162 3.11645 D62 -3.14049 -0.00003 0.00000 -0.00090 -0.00090 -3.14139 D63 -0.01048 -0.00007 0.00000 -0.00156 -0.00156 -0.01204 D64 -0.01094 0.00004 0.00000 -0.00330 -0.00330 -0.01424 D65 3.13087 0.00003 0.00000 -0.00340 -0.00340 3.12747 D66 3.11759 0.00003 0.00000 -0.00336 -0.00336 3.11423 D67 -0.02378 0.00002 0.00000 -0.00346 -0.00346 -0.02725 D68 0.00017 -0.00002 0.00000 -0.00096 -0.00096 -0.00079 D69 3.11923 -0.00002 0.00000 -0.00170 -0.00170 3.11753 D70 -3.12968 0.00002 0.00000 -0.00030 -0.00030 -3.12998 D71 -0.01063 0.00002 0.00000 -0.00104 -0.00104 -0.01166 D72 1.52369 0.00015 0.00000 -0.00272 -0.00272 1.52097 D73 -0.00177 -0.00004 0.00000 -0.00023 -0.00023 -0.00200 D74 -3.13657 -0.00005 0.00000 -0.00007 -0.00007 -3.13664 D75 3.12619 -0.00001 0.00000 -0.00040 -0.00040 3.12578 D76 -0.00861 -0.00001 0.00000 -0.00024 -0.00024 -0.00885 Item Value Threshold Converged? Maximum Force 0.001337 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.024701 0.001800 NO RMS Displacement 0.005439 0.001200 NO Predicted change in Energy=-3.478674D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.153618 0.294397 0.978704 2 8 0 -0.242554 -0.705902 1.434170 3 6 0 0.956518 -0.304074 1.948162 4 6 0 1.365092 1.025977 2.061487 5 6 0 2.613171 1.322179 2.603002 6 6 0 3.486996 0.319816 3.031368 7 6 0 4.761056 0.635975 3.722498 8 6 0 5.922163 -0.111023 3.687526 9 6 0 6.440042 -0.942051 2.647062 10 6 0 7.613858 -1.707029 2.901166 11 6 0 8.192517 -2.502743 1.943356 12 6 0 7.625594 -2.564817 0.660728 13 6 0 6.480725 -1.808562 0.363177 14 6 0 5.905913 -1.019800 1.329964 15 1 0 5.039153 -0.429452 1.072106 16 1 0 6.066283 -1.845767 -0.634162 17 7 0 8.219115 -3.380089 -0.340716 18 8 0 9.251878 -4.021283 -0.066554 19 8 0 7.692820 -3.434219 -1.468898 20 1 0 9.078430 -3.080857 2.163558 21 1 0 8.059440 -1.660881 3.888160 22 1 0 6.597569 0.029949 4.526576 23 1 0 4.636908 1.247780 4.605582 24 6 0 3.050228 -1.009617 2.916982 25 6 0 1.809926 -1.321146 2.385099 26 1 0 1.483428 -2.351267 2.306819 27 1 0 3.689605 -1.812113 3.263069 28 1 0 2.944614 2.348776 2.671573 29 1 0 0.727878 1.834316 1.730842 30 1 0 -2.025503 -0.242673 0.612977 31 1 0 -1.450286 0.958955 1.793948 32 1 0 -0.720448 0.882251 0.165687 33 8 0 5.183216 2.618340 2.805263 34 1 0 6.130602 2.502148 2.945140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427616 0.000000 3 C 2.398060 1.365074 0.000000 4 C 2.837521 2.444883 1.395998 0.000000 5 C 4.228874 3.692485 2.412056 1.392364 0.000000 6 C 5.074384 4.184815 2.822391 2.437583 1.397068 7 C 6.529047 5.663320 4.301915 3.800478 2.517450 8 C 7.587407 6.590540 5.265005 4.970278 3.765592 9 C 7.872477 6.795878 5.564576 5.474591 4.446753 10 C 9.196205 8.054659 6.869983 6.871787 5.854218 11 C 9.803304 8.639347 7.562661 7.686322 6.796636 12 C 9.238548 8.121670 7.158563 7.351858 6.633668 13 C 7.942575 6.896765 5.940751 6.090039 5.456769 14 C 7.189400 6.157356 5.038943 5.033824 4.236465 15 H 6.235631 5.301315 4.177452 4.073803 3.361137 16 H 7.701209 6.736372 5.929158 6.133077 5.695533 17 N 10.153365 9.049935 8.212560 8.494799 7.886913 18 O 11.313355 10.167996 9.310731 9.602332 8.930372 19 O 9.907209 8.879283 8.176299 8.508649 8.062662 20 H 10.839328 9.646407 8.586174 8.739113 7.834501 21 H 9.857407 8.709601 7.487056 7.441117 6.341302 22 H 8.528670 7.542660 6.211380 5.869203 4.609275 23 H 6.898795 6.138719 4.797437 4.150470 2.848047 24 C 4.809334 3.624001 2.412472 2.777624 2.393089 25 C 3.656572 2.344240 1.397732 2.410723 2.771254 26 H 3.964523 2.539243 2.144124 3.388210 3.854640 27 H 5.754347 4.475538 3.387170 3.860299 3.379080 28 H 4.886898 4.584785 3.393149 2.148695 1.080952 29 H 2.545012 2.735408 2.161531 1.081101 2.139458 30 H 1.087375 2.016891 3.267864 3.899203 5.284530 31 H 1.092827 2.088015 2.722449 2.828855 4.159108 32 H 1.092797 2.087981 2.719706 2.822090 4.152958 33 O 6.992316 6.509183 5.209617 4.203201 2.885494 34 H 7.861354 7.293266 5.969924 5.066558 3.725816 6 7 8 9 10 6 C 0.000000 7 C 1.483525 0.000000 8 C 2.558555 1.381085 0.000000 9 C 3.234267 2.542778 1.428766 0.000000 10 C 4.599570 3.781895 2.455082 1.423939 0.000000 11 C 5.593973 4.979139 3.730545 2.449925 1.373102 12 C 5.573961 5.274948 4.252563 2.825672 2.399062 13 C 4.540006 4.496450 3.774246 2.443078 2.781311 14 C 3.246615 3.126740 2.526705 1.423406 2.420338 15 H 2.609464 2.870026 2.778763 2.169270 3.406870 16 H 4.977810 5.181038 4.659088 3.423862 3.861707 17 N 6.888628 6.678072 5.673580 4.246875 3.698008 18 O 7.853415 7.497629 6.361624 4.975118 4.104418 19 O 7.213469 7.218886 6.384949 4.972070 4.699669 20 H 6.601652 5.906340 4.593955 3.430650 2.139262 21 H 5.056134 4.022726 2.647691 2.163213 1.083896 22 H 3.463428 2.094418 1.086302 2.121832 2.586869 23 H 2.159066 1.081460 2.083519 3.447093 4.527489 24 C 1.404010 2.506744 3.106320 3.401215 4.616639 25 C 2.433718 3.785252 4.480090 4.652990 5.839594 26 H 3.416715 4.655171 5.160176 5.164269 6.192775 27 H 2.154032 2.711497 2.838694 2.949810 3.942306 28 H 2.130800 2.708799 3.993565 4.800850 6.189031 29 H 3.405556 4.655023 5.881628 6.416891 7.831187 30 H 6.045879 7.516550 8.522650 8.734534 10.014860 31 H 5.129957 6.511865 7.686578 8.160815 9.512733 32 H 5.121626 6.538995 7.583813 7.794737 9.145921 33 O 2.865572 2.224704 2.962069 3.779025 4.962463 34 H 3.429091 2.441831 2.724563 3.470895 4.463088 11 12 13 14 15 11 C 0.000000 12 C 1.403705 0.000000 13 C 2.430861 1.403988 0.000000 14 C 2.793551 2.406711 1.373766 0.000000 15 H 3.873153 3.379155 2.117228 1.079941 0.000000 16 H 3.405302 2.150634 1.080662 2.136758 2.443828 17 N 2.446921 1.421205 2.446867 3.703112 4.562288 18 O 2.732754 2.301094 3.572127 4.706872 5.651977 19 O 3.572229 2.301236 2.732843 4.105616 4.746290 20 H 1.080532 2.153028 3.407078 3.873978 4.953481 21 H 2.123372 3.379592 3.865186 3.404854 4.309142 22 H 3.953659 4.768063 4.552765 3.434922 3.817469 23 H 5.813452 6.247400 5.544267 4.181144 3.931966 24 C 5.442473 5.333226 4.350695 3.267058 2.774163 25 C 6.506057 6.192105 5.112935 4.240428 3.598190 26 H 6.720634 6.362501 5.389364 4.720744 4.226236 27 H 4.742872 4.778154 4.024890 3.045764 2.921190 28 H 7.183872 7.078027 5.925896 4.681507 3.829353 29 H 8.635744 8.250818 6.945237 5.926105 4.913825 30 H 10.549206 9.926646 8.652763 8.001584 7.082023 31 H 10.246429 9.801671 8.520985 7.631803 6.675444 32 H 9.698414 9.043438 7.690018 6.991567 5.976217 33 O 6.002023 6.117954 5.219654 3.991850 3.509078 34 H 5.504907 5.755665 5.036998 3.881159 3.646066 16 17 18 19 20 16 H 0.000000 17 N 2.659875 0.000000 18 O 3.899110 1.246152 0.000000 19 O 2.421897 1.246079 2.177585 0.000000 20 H 4.292519 2.664461 2.426497 3.903783 0.000000 21 H 4.945529 4.567775 4.757434 5.654840 2.455387 22 H 5.516683 6.160219 6.674930 7.010403 4.627704 23 H 6.250446 7.662587 8.419610 8.255848 6.665411 24 C 4.733536 6.553558 7.512129 6.831420 6.418482 25 C 5.244782 7.262713 8.287580 7.343487 7.481766 26 H 5.468771 7.310088 8.292807 7.347473 7.631309 27 H 4.564882 5.996856 6.848774 6.406909 5.644296 28 H 6.186024 8.349499 9.373184 8.551725 8.207478 29 H 6.901799 9.359487 10.496535 9.300871 9.699376 30 H 8.342797 10.756630 11.912974 10.438676 11.565333 31 H 8.382183 10.811170 11.949918 10.655633 11.283198 32 H 7.358095 9.916641 11.115119 9.596190 10.757125 33 O 5.704184 7.422602 8.299756 7.823046 6.932917 34 H 5.632043 7.054038 7.833762 7.560735 6.361644 21 22 23 24 25 21 H 0.000000 22 H 2.324553 0.000000 23 H 4.548486 2.309447 0.000000 24 C 5.143883 4.031764 3.234930 0.000000 25 C 6.436694 5.415986 4.418343 1.385026 0.000000 26 H 6.798617 6.062338 5.308662 2.151089 1.083457 27 H 4.416907 3.666864 3.473135 1.082857 2.131918 28 H 6.612025 4.707661 2.795790 3.369003 3.852001 29 H 8.403702 6.747232 4.887604 3.858522 3.399385 30 H 10.697860 9.473539 7.908860 5.626694 4.360508 31 H 10.083855 8.549752 6.711381 5.038958 4.022101 32 H 9.869689 8.561375 6.967607 5.036545 4.022877 33 O 5.268497 3.415125 2.327667 4.210012 5.203381 34 H 4.684070 2.971660 2.561567 4.671402 5.796504 26 27 28 29 30 26 H 0.000000 27 H 2.464207 0.000000 28 H 4.935434 4.268240 0.000000 29 H 4.292052 4.941253 2.462430 0.000000 30 H 4.430335 6.492194 5.971221 3.625550 0.000000 31 H 4.452784 6.021263 4.692224 2.348326 1.780303 32 H 4.460623 6.025109 4.675772 2.335334 1.780081 33 O 6.215615 4.697805 2.258734 4.649636 8.059599 34 H 6.749764 4.967131 3.201387 5.577629 8.916001 31 32 33 34 31 H 0.000000 32 H 1.785995 0.000000 33 O 6.912283 6.695866 0.000000 34 H 7.821543 7.568772 0.964679 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.596581 -2.206191 0.413793 2 8 0 4.463065 -2.126298 -0.450410 3 6 0 3.641956 -1.041096 -0.342969 4 6 0 3.827437 0.007484 0.559743 5 6 0 2.925210 1.067734 0.582842 6 6 0 1.819299 1.112607 -0.269651 7 6 0 0.929368 2.297805 -0.334269 8 6 0 -0.418098 2.298021 -0.637143 9 6 0 -1.407412 1.296858 -0.391582 10 6 0 -2.720048 1.488968 -0.908964 11 6 0 -3.734552 0.590524 -0.687628 12 6 0 -3.487360 -0.555729 0.083985 13 6 0 -2.212230 -0.770947 0.630710 14 6 0 -1.202299 0.131006 0.398864 15 1 0 -0.235831 -0.043444 0.848064 16 1 0 -2.039289 -1.644754 1.242580 17 7 0 -4.531086 -1.489724 0.325055 18 8 0 -5.663909 -1.266871 -0.143926 19 8 0 -4.288656 -2.508989 0.999621 20 1 0 -4.720289 0.754479 -1.098711 21 1 0 -2.919288 2.373863 -1.502338 22 1 0 -0.813153 3.233246 -1.023585 23 1 0 1.448480 3.220191 -0.556265 24 6 0 1.659184 0.052127 -1.175735 25 6 0 2.550084 -1.007617 -1.214948 26 1 0 2.417215 -1.817374 -1.922421 27 1 0 0.828430 0.065536 -1.870175 28 1 0 3.050438 1.870751 1.295541 29 1 0 4.661438 0.009046 1.247652 30 1 0 6.097277 -3.137795 0.161204 31 1 0 6.279136 -1.368945 0.248238 32 1 0 5.292248 -2.229133 1.463107 33 8 0 1.172809 3.041882 1.748132 34 1 0 0.301582 3.455274 1.722109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5534953 0.1548094 0.1316578 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1419.7056558763 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.02D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.33D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000372 -0.000087 -0.000040 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 21115227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2297. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2075 1886. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 515. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1328 938. Error on total polarization charges = 0.02543 SCF Done: E(RB3LYP) = -935.941669771 A.U. after 13 cycles NFock= 13 Conv=0.49D-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 -0.000001211 -0.000001819 0.000019632 2 8 0.000006965 -0.000004055 -0.000029102 3 6 -0.000003539 0.000010108 0.000018109 4 6 0.000024345 -0.000002521 -0.000083386 5 6 0.000051302 -0.000168946 -0.000098636 6 6 -0.000559695 0.000987058 0.000375141 7 6 0.000062805 -0.000806017 -0.000392476 8 6 0.000087194 0.000241879 -0.000157443 9 6 0.000293910 -0.000135325 0.000117312 10 6 -0.000094589 -0.000038865 0.000059026 11 6 0.000047362 0.000027679 -0.000056160 12 6 -0.000048712 0.000004586 0.000065429 13 6 -0.000076807 -0.000175206 0.000013053 14 6 0.000165312 -0.000108501 -0.000048429 15 1 0.000064850 0.000011786 0.000000670 16 1 0.000049832 0.000062732 -0.000026006 17 7 -0.000004581 -0.000068060 -0.000021111 18 8 -0.000034498 -0.000038104 0.000022170 19 8 0.000012638 0.000021798 0.000002339 20 1 0.000001308 0.000001821 -0.000002656 21 1 0.000036210 0.000047857 -0.000021165 22 1 0.000013288 0.000079063 -0.000027126 23 1 0.000149041 -0.000090788 0.000059244 24 6 0.000045536 0.000025179 0.000007206 25 6 0.000004702 -0.000007885 -0.000041579 26 1 0.000016984 -0.000000607 -0.000034995 27 1 -0.000039774 0.000005330 0.000083381 28 1 -0.000170034 -0.000041926 0.000162923 29 1 -0.000005239 0.000007708 0.000016762 30 1 -0.000008649 0.000003553 0.000020277 31 1 0.000012844 0.000015724 -0.000001398 32 1 -0.000006189 -0.000008581 -0.000009101 33 8 -0.000076333 0.000092586 -0.000163055 34 1 -0.000016577 0.000050758 0.000171150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987058 RMS 0.000166051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001353591 RMS 0.000191876 Search for a saddle point. Step number 70 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 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 0 0 0 Eigenvalues --- -0.01322 0.00170 0.00279 0.00448 0.00565 Eigenvalues --- 0.00846 0.01275 0.01345 0.01526 0.01626 Eigenvalues --- 0.01742 0.01773 0.01807 0.01898 0.02006 Eigenvalues --- 0.02093 0.02191 0.02284 0.02331 0.02449 Eigenvalues --- 0.02536 0.02601 0.02679 0.02820 0.02882 Eigenvalues --- 0.03053 0.03274 0.03756 0.04190 0.06185 Eigenvalues --- 0.08520 0.08557 0.09689 0.10860 0.10905 Eigenvalues --- 0.11037 0.11250 0.11346 0.11560 0.11799 Eigenvalues --- 0.12024 0.12427 0.12577 0.12758 0.14622 Eigenvalues --- 0.17327 0.17573 0.17677 0.18272 0.18499 Eigenvalues --- 0.18888 0.19125 0.19725 0.19981 0.21880 Eigenvalues --- 0.21986 0.23252 0.24860 0.25583 0.27288 Eigenvalues --- 0.28077 0.31623 0.32106 0.32415 0.32882 Eigenvalues --- 0.33071 0.33825 0.34172 0.34745 0.35187 Eigenvalues --- 0.35329 0.35477 0.35519 0.35592 0.35868 Eigenvalues --- 0.36166 0.36523 0.36607 0.37175 0.38661 Eigenvalues --- 0.39388 0.40342 0.40766 0.42808 0.43697 Eigenvalues --- 0.44121 0.44593 0.45989 0.46140 0.48495 Eigenvalues --- 0.48567 0.51846 0.51879 0.52132 0.64430 Eigenvalues --- 1.69608 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D26 D32 1 0.79280 0.22934 -0.20180 -0.16227 -0.14651 D41 D36 D33 D35 D43 1 0.13805 -0.13624 -0.13274 0.13241 0.12378 RFO step: Lambda0=1.487796782D-08 Lambda=-1.04046174D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01062304 RMS(Int)= 0.00003260 Iteration 2 RMS(Cart)= 0.00004901 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69780 -0.00000 0.00000 0.00003 0.00003 2.69783 R2 2.05484 0.00000 0.00000 -0.00001 -0.00001 2.05484 R3 2.06514 0.00000 0.00000 0.00002 0.00002 2.06517 R4 2.06509 0.00000 0.00000 -0.00002 -0.00002 2.06506 R5 2.57962 0.00000 0.00000 -0.00006 -0.00006 2.57956 R6 2.63805 -0.00004 0.00000 0.00008 0.00008 2.63813 R7 2.64133 -0.00004 0.00000 0.00003 0.00003 2.64136 R8 2.63119 0.00001 0.00000 -0.00016 -0.00016 2.63103 R9 2.04298 0.00000 0.00000 -0.00001 -0.00001 2.04297 R10 2.64008 -0.00005 0.00000 -0.00005 -0.00005 2.64002 R11 2.04270 -0.00008 0.00000 0.00004 0.00004 2.04274 R12 2.80346 0.00021 0.00000 -0.00044 -0.00044 2.80301 R13 2.65319 0.00002 0.00000 -0.00008 -0.00008 2.65311 R14 2.60987 0.00046 0.00000 0.00038 0.00038 2.61026 R15 2.04366 -0.00004 0.00000 -0.00010 -0.00010 2.04356 R16 4.20408 0.00004 0.00000 -0.00036 -0.00036 4.20372 R17 2.69998 0.00028 0.00000 0.00005 0.00005 2.70003 R18 2.05281 -0.00000 0.00000 0.00001 0.00001 2.05283 R19 2.69086 0.00000 0.00000 0.00011 0.00011 2.69096 R20 2.68985 0.00002 0.00000 0.00001 0.00001 2.68986 R21 2.59479 0.00002 0.00000 -0.00002 -0.00002 2.59477 R22 2.04827 -0.00000 0.00000 -0.00001 -0.00001 2.04826 R23 2.65262 -0.00006 0.00000 0.00003 0.00003 2.65265 R24 2.04191 -0.00000 0.00000 0.00000 0.00000 2.04191 R25 2.65315 -0.00005 0.00000 -0.00002 -0.00002 2.65313 R26 2.68569 0.00003 0.00000 -0.00007 -0.00007 2.68562 R27 2.59604 0.00004 0.00000 -0.00001 -0.00001 2.59603 R28 2.04216 0.00000 0.00000 0.00001 0.00001 2.04216 R29 2.04079 -0.00005 0.00000 0.00002 0.00002 2.04081 R30 2.35489 -0.00001 0.00000 0.00003 0.00003 2.35491 R31 2.35475 -0.00001 0.00000 0.00003 0.00003 2.35478 R32 4.39865 0.00006 0.00000 -0.00288 -0.00288 4.39578 R33 2.61732 0.00001 0.00000 0.00004 0.00004 2.61736 R34 2.04630 0.00000 0.00000 -0.00004 -0.00004 2.04627 R35 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04743 R36 1.82298 0.00000 0.00000 0.00003 0.00003 1.82301 A1 1.84724 0.00000 0.00000 -0.00001 -0.00001 1.84723 A2 1.94049 0.00000 0.00000 0.00000 0.00000 1.94049 A3 1.94048 0.00000 0.00000 -0.00003 -0.00003 1.94045 A4 1.91091 -0.00000 0.00000 -0.00005 -0.00005 1.91085 A5 1.91059 0.00000 0.00000 0.00008 0.00008 1.91068 A6 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A7 2.06512 -0.00001 0.00000 -0.00001 -0.00001 2.06511 A8 2.17500 0.00001 0.00000 -0.00008 -0.00008 2.17492 A9 2.02620 0.00002 0.00000 0.00004 0.00004 2.02624 A10 2.08198 -0.00003 0.00000 0.00004 0.00004 2.08202 A11 2.09048 0.00002 0.00000 -0.00006 -0.00006 2.09041 A12 2.11186 -0.00000 0.00000 0.00008 0.00008 2.11193 A13 2.08085 -0.00001 0.00000 -0.00001 -0.00001 2.08083 A14 2.12619 0.00006 0.00000 0.00005 0.00005 2.12624 A15 2.09619 -0.00010 0.00000 -0.00013 -0.00013 2.09606 A16 2.06027 0.00004 0.00000 0.00009 0.00009 2.06037 A17 2.12598 0.00039 0.00000 -0.00118 -0.00118 2.12480 A18 2.04858 -0.00011 0.00000 0.00005 0.00005 2.04863 A19 2.10239 -0.00028 0.00000 0.00097 0.00097 2.10336 A20 2.20800 0.00096 0.00000 0.00185 0.00185 2.20985 A21 1.98492 -0.00034 0.00000 -0.00054 -0.00054 1.98438 A22 1.73229 -0.00045 0.00000 -0.00062 -0.00062 1.73167 A23 2.00774 -0.00057 0.00000 -0.00133 -0.00132 2.00642 A24 1.88808 0.00007 0.00000 0.00117 0.00117 1.88925 A25 2.26239 0.00135 0.00000 0.00178 0.00178 2.26417 A26 2.01858 -0.00070 0.00000 -0.00087 -0.00087 2.01770 A27 1.99610 -0.00063 0.00000 -0.00074 -0.00074 1.99536 A28 2.07295 -0.00032 0.00000 -0.00026 -0.00026 2.07269 A29 2.17681 0.00045 0.00000 0.00058 0.00058 2.17739 A30 2.03210 -0.00012 0.00000 -0.00025 -0.00025 2.03185 A31 2.13441 0.00007 0.00000 0.00005 0.00005 2.13446 A32 2.06975 -0.00003 0.00000 -0.00002 -0.00002 2.06972 A33 2.07901 -0.00004 0.00000 -0.00003 -0.00003 2.07898 A34 2.08611 0.00000 0.00000 0.00006 0.00006 2.08617 A35 2.10996 0.00000 0.00000 -0.00003 -0.00003 2.10992 A36 2.08712 -0.00000 0.00000 -0.00003 -0.00003 2.08709 A37 2.09344 -0.00002 0.00000 -0.00008 -0.00008 2.09336 A38 2.09505 0.00000 0.00000 0.00005 0.00005 2.09510 A39 2.09462 0.00001 0.00000 0.00003 0.00003 2.09465 A40 2.09592 -0.00001 0.00000 -0.00006 -0.00006 2.09586 A41 2.08263 0.00000 0.00000 0.00003 0.00003 2.08266 A42 2.10457 0.00000 0.00000 0.00001 0.00002 2.10459 A43 2.12415 0.00007 0.00000 0.00020 0.00020 2.12435 A44 2.08547 -0.00004 0.00000 -0.00018 -0.00017 2.08530 A45 2.07334 -0.00003 0.00000 -0.00003 -0.00003 2.07331 A46 2.07858 -0.00001 0.00000 0.00002 0.00002 2.07860 A47 2.07889 -0.00001 0.00000 -0.00001 -0.00001 2.07887 A48 2.12572 0.00001 0.00000 -0.00001 -0.00001 2.12571 A49 2.12098 0.00007 0.00000 -0.00004 -0.00004 2.12094 A50 2.08519 -0.00003 0.00000 0.00010 0.00010 2.08529 A51 2.07693 -0.00004 0.00000 -0.00007 -0.00007 2.07687 A52 2.09803 -0.00001 0.00000 -0.00004 -0.00004 2.09799 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.10768 0.00000 0.00000 0.00004 0.00004 2.10772 A55 1.59005 -0.00003 0.00000 0.00170 0.00170 1.59175 A56 1.61824 -0.00012 0.00000 0.00630 0.00630 1.62454 D1 3.13796 0.00003 0.00000 -0.00490 -0.00490 3.13306 D2 -1.07170 0.00003 0.00000 -0.00496 -0.00496 -1.07666 D3 1.06481 0.00003 0.00000 -0.00498 -0.00498 1.05984 D4 -0.00197 0.00002 0.00000 0.00583 0.00583 0.00386 D5 3.13700 -0.00001 0.00000 0.00486 0.00486 -3.14132 D6 3.14145 -0.00001 0.00000 -0.00086 -0.00086 3.14058 D7 -0.00449 0.00002 0.00000 -0.00035 -0.00035 -0.00484 D8 0.00255 0.00002 0.00000 0.00013 0.00013 0.00268 D9 3.13981 0.00005 0.00000 0.00064 0.00064 3.14045 D10 3.13743 0.00002 0.00000 0.00095 0.00095 3.13838 D11 -0.01100 0.00003 0.00000 0.00075 0.00075 -0.01025 D12 -0.00664 -0.00001 0.00000 0.00004 0.00004 -0.00659 D13 3.12812 -0.00000 0.00000 -0.00016 -0.00016 3.12796 D14 0.01038 0.00001 0.00000 0.00011 0.00011 0.01049 D15 3.11615 0.00008 0.00000 0.00059 0.00059 3.11674 D16 -3.12695 -0.00002 0.00000 -0.00039 -0.00039 -3.12734 D17 -0.02118 0.00005 0.00000 0.00009 0.00008 -0.02109 D18 -3.04078 -0.00009 0.00000 0.00093 0.00093 -3.03984 D19 -0.01849 -0.00005 0.00000 -0.00051 -0.00051 -0.01900 D20 0.13592 -0.00015 0.00000 0.00047 0.00047 0.13640 D21 -3.12497 -0.00012 0.00000 -0.00097 -0.00097 -3.12594 D22 -2.62099 -0.00018 0.00000 -0.00953 -0.00953 -2.63052 D23 0.97057 -0.00011 0.00000 -0.00909 -0.00909 0.96149 D24 -0.51052 0.00010 0.00000 -0.00732 -0.00732 -0.51783 D25 0.64353 -0.00023 0.00000 -0.00798 -0.00798 0.63555 D26 -2.04809 -0.00016 0.00000 -0.00753 -0.00753 -2.05562 D27 2.75400 0.00005 0.00000 -0.00576 -0.00576 2.74824 D28 0.01427 0.00007 0.00000 0.00068 0.00068 0.01495 D29 -3.11345 0.00003 0.00000 0.00127 0.00127 -3.11218 D30 3.03825 0.00015 0.00000 -0.00089 -0.00089 3.03736 D31 -0.08947 0.00011 0.00000 -0.00031 -0.00031 -0.08978 D32 0.53882 -0.00013 0.00000 -0.00078 -0.00078 0.53804 D33 -2.72947 0.00002 0.00000 0.00083 0.00083 -2.72864 D34 -3.05778 -0.00014 0.00000 -0.00104 -0.00104 -3.05882 D35 -0.04288 0.00001 0.00000 0.00057 0.00057 -0.04231 D36 -1.50280 -0.00027 0.00000 -0.00243 -0.00243 -1.50524 D37 1.51209 -0.00011 0.00000 -0.00082 -0.00082 1.51127 D38 -2.67697 -0.00051 0.00000 0.00977 0.00977 -2.66721 D39 -0.34751 0.00038 0.00000 0.01221 0.01221 -0.33530 D40 -3.04710 0.00017 0.00000 0.00090 0.00090 -3.04620 D41 0.15199 0.00010 0.00000 -0.00068 -0.00068 0.15132 D42 0.21986 0.00003 0.00000 -0.00068 -0.00068 0.21918 D43 -2.86423 -0.00004 0.00000 -0.00226 -0.00226 -2.86649 D44 -3.11207 -0.00012 0.00000 -0.00410 -0.00410 -3.11617 D45 0.03571 -0.00010 0.00000 -0.00347 -0.00347 0.03224 D46 -0.02325 -0.00003 0.00000 -0.00263 -0.00263 -0.02587 D47 3.12453 -0.00002 0.00000 -0.00200 -0.00200 3.12253 D48 3.10352 0.00011 0.00000 0.00521 0.00521 3.10873 D49 -0.01464 0.00009 0.00000 0.00531 0.00531 -0.00933 D50 0.01821 0.00004 0.00000 0.00366 0.00366 0.02188 D51 -3.09995 0.00003 0.00000 0.00377 0.00377 -3.09618 D52 0.01055 -0.00001 0.00000 -0.00030 -0.00030 0.01025 D53 -3.13185 0.00002 0.00000 0.00052 0.00052 -3.13133 D54 -3.13726 -0.00002 0.00000 -0.00093 -0.00093 -3.13819 D55 0.00353 0.00000 0.00000 -0.00012 -0.00012 0.00342 D56 0.00807 0.00004 0.00000 0.00236 0.00236 0.01043 D57 3.13655 0.00003 0.00000 0.00241 0.00241 3.13896 D58 -3.13272 0.00002 0.00000 0.00155 0.00155 -3.13117 D59 -0.00424 0.00001 0.00000 0.00160 0.00160 -0.00265 D60 -0.01290 -0.00003 0.00000 -0.00134 -0.00134 -0.01424 D61 3.11645 -0.00006 0.00000 -0.00232 -0.00232 3.11413 D62 -3.14139 -0.00002 0.00000 -0.00139 -0.00139 3.14041 D63 -0.01204 -0.00005 0.00000 -0.00237 -0.00237 -0.01440 D64 -0.01424 0.00005 0.00000 -0.00990 -0.00990 -0.02414 D65 3.12747 0.00004 0.00000 -0.01006 -0.01006 3.11740 D66 3.11423 0.00004 0.00000 -0.00986 -0.00986 3.10437 D67 -0.02725 0.00003 0.00000 -0.01001 -0.01001 -0.03726 D68 -0.00079 -0.00001 0.00000 -0.00177 -0.00177 -0.00256 D69 3.11753 0.00000 0.00000 -0.00187 -0.00187 3.11566 D70 -3.12998 0.00002 0.00000 -0.00078 -0.00078 -3.13076 D71 -0.01166 0.00003 0.00000 -0.00088 -0.00088 -0.01254 D72 1.52097 0.00017 0.00000 -0.00846 -0.00846 1.51250 D73 -0.00200 -0.00004 0.00000 -0.00046 -0.00046 -0.00246 D74 -3.13664 -0.00005 0.00000 -0.00025 -0.00025 -3.13689 D75 3.12578 -0.00000 0.00000 -0.00104 -0.00104 3.12474 D76 -0.00885 -0.00001 0.00000 -0.00083 -0.00083 -0.00968 Item Value Threshold Converged? Maximum Force 0.001354 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.044901 0.001800 NO RMS Displacement 0.010622 0.001200 NO Predicted change in Energy=-5.202573D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159245 0.299246 0.984438 2 8 0 -0.246112 -0.702301 1.433015 3 6 0 0.953655 -0.301698 1.946260 4 6 0 1.358285 1.028563 2.071194 5 6 0 2.607034 1.323485 2.611646 6 6 0 3.485468 0.319893 3.027429 7 6 0 4.759553 0.635094 3.718449 8 6 0 5.922081 -0.110056 3.683315 9 6 0 6.443503 -0.940362 2.644007 10 6 0 7.618151 -1.703212 2.900967 11 6 0 8.197726 -2.501840 1.946154 12 6 0 7.630819 -2.569584 0.663789 13 6 0 6.486634 -1.813739 0.362637 14 6 0 5.911663 -1.021113 1.326156 15 1 0 5.046497 -0.429833 1.065066 16 1 0 6.073397 -1.853620 -0.635102 17 7 0 8.223591 -3.390179 -0.333689 18 8 0 9.261766 -4.022692 -0.059736 19 8 0 7.691159 -3.457688 -1.458281 20 1 0 9.083958 -3.078555 2.168733 21 1 0 8.063284 -1.653431 3.887983 22 1 0 6.595820 0.031163 4.523673 23 1 0 4.635047 1.245048 4.602694 24 6 0 3.052521 -1.009749 2.902015 25 6 0 1.811634 -1.320195 2.370804 26 1 0 1.488139 -2.350554 2.283694 27 1 0 3.695072 -1.813427 3.239309 28 1 0 2.935083 2.350524 2.689596 29 1 0 0.717291 1.838044 1.750836 30 1 0 -2.029288 -0.237152 0.613386 31 1 0 -1.458666 0.956474 1.804618 32 1 0 -0.726590 0.894720 0.176726 33 8 0 5.177332 2.620929 2.807192 34 1 0 6.126064 2.503285 2.936449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427631 0.000000 3 C 2.398037 1.365043 0.000000 4 C 2.837410 2.444842 1.396040 0.000000 5 C 4.228679 3.692346 2.411975 1.392279 0.000000 6 C 5.074209 4.184701 2.822300 2.437520 1.397039 7 C 6.528382 5.662907 4.301522 3.799591 2.516393 8 C 7.589245 6.592512 5.266816 4.972286 3.767367 9 C 7.879884 6.802508 5.570743 5.483085 4.454722 10 C 9.204651 8.062465 6.876861 6.880192 5.861390 11 C 9.814473 8.648702 7.570812 7.697878 6.806749 12 C 9.251931 8.131697 7.167466 7.366962 6.647447 13 C 7.956808 6.907306 5.950461 6.107193 5.472798 14 C 7.201239 6.166948 5.048161 5.048713 4.250905 15 H 6.248943 5.312376 4.188589 4.091714 3.378907 16 H 7.718086 6.748247 5.940005 6.153316 5.714110 17 N 10.167936 9.059901 8.221244 8.511238 7.901857 18 O 11.329913 10.181015 9.321724 9.618787 8.944460 19 O 9.920235 8.885495 8.182000 8.525780 8.079124 20 H 10.850590 9.655987 8.594316 8.750084 7.843767 21 H 9.864003 8.716512 7.492950 7.446531 6.345213 22 H 8.528720 7.543352 6.211914 5.868665 4.608292 23 H 6.896385 6.137161 4.796010 4.146387 2.843107 24 C 4.809318 3.624013 2.412477 2.777664 2.393064 25 C 3.656600 2.344261 1.397749 2.410800 2.771229 26 H 3.964612 2.539295 2.144142 3.388281 3.854613 27 H 5.754322 4.475515 3.387133 3.860307 3.379054 28 H 4.886596 4.584620 3.393065 2.148556 1.080972 29 H 2.544926 2.735417 2.161609 1.081093 2.139368 30 H 1.087372 2.016896 3.267823 3.899088 5.284327 31 H 1.092839 2.088039 2.724399 2.830454 4.161239 32 H 1.092784 2.087964 2.717699 2.820217 4.150388 33 O 6.990340 6.507378 5.207917 4.202671 2.885833 34 H 7.857726 7.289768 5.966760 5.065095 3.725721 6 7 8 9 10 6 C 0.000000 7 C 1.483291 0.000000 8 C 2.559713 1.381288 0.000000 9 C 3.238090 2.544047 1.428793 0.000000 10 C 4.603044 3.782530 2.454968 1.423997 0.000000 11 C 5.597920 4.980202 3.730538 2.450002 1.373092 12 C 5.578513 5.276843 4.252834 2.825835 2.399109 13 C 4.545383 4.499007 3.774673 2.443214 2.781306 14 C 3.252545 3.129447 2.527119 1.423413 2.420204 15 H 2.617207 2.873473 2.779233 2.169175 3.406674 16 H 4.983541 5.183946 4.659575 3.423971 3.861693 17 N 6.892863 6.679985 5.673841 4.246997 3.698028 18 O 7.858388 7.499305 6.361812 4.975298 4.104536 19 O 7.216616 7.221060 6.385317 4.972156 4.699633 20 H 6.605294 5.907054 4.593845 3.430708 2.139235 21 H 5.058751 4.022527 2.647384 2.163247 1.083893 22 H 3.463582 2.094038 1.086309 2.121369 2.585806 23 H 2.158449 1.081405 2.082792 3.447171 4.526260 24 C 1.403966 2.507195 3.107129 3.401490 4.617993 25 C 2.433673 3.785436 4.481395 4.655440 5.843236 26 H 3.416687 4.655616 5.161261 5.164697 6.194927 27 H 2.154038 2.712553 2.838694 2.944571 3.939183 28 H 2.130849 2.707384 3.995509 4.810512 6.197466 29 H 3.405477 4.653866 5.883827 6.427036 7.841248 30 H 6.045696 7.516022 8.524370 8.741059 10.022746 31 H 5.132734 6.514006 7.690411 8.169873 9.521792 32 H 5.118433 6.535209 7.583572 7.801617 9.154530 33 O 2.864555 2.224515 2.963194 3.783201 4.966345 34 H 3.427568 2.443157 2.725613 3.470590 4.463429 11 12 13 14 15 11 C 0.000000 12 C 1.403720 0.000000 13 C 2.430812 1.403978 0.000000 14 C 2.793391 2.406656 1.373761 0.000000 15 H 3.872954 3.379094 2.117214 1.079950 0.000000 16 H 3.405267 2.150648 1.080666 2.136765 2.443822 17 N 2.446936 1.421168 2.446846 3.703049 4.562246 18 O 2.732905 2.301087 3.572007 4.706737 5.651753 19 O 3.572174 2.301206 2.732982 4.105678 4.746517 20 H 1.080532 2.153026 3.407028 3.873818 4.953272 21 H 2.123340 3.379614 3.865177 3.404740 4.308951 22 H 3.952950 4.767998 4.553000 3.435035 3.817706 23 H 5.812836 6.248283 5.546408 4.183411 3.935648 24 C 5.441795 5.329498 4.346029 3.264682 2.772476 25 C 6.508362 6.191751 5.111941 4.241576 3.600282 26 H 6.719775 6.356460 5.381782 4.717187 4.223285 27 H 4.734982 4.763946 4.008498 3.033346 2.909985 28 H 7.196774 7.096569 5.947213 4.699673 3.850656 29 H 8.650413 8.270775 6.967635 5.944462 4.935136 30 H 10.559209 9.937829 8.664261 8.011325 7.092804 31 H 10.257966 9.815972 8.537047 7.646013 6.692229 32 H 9.711380 9.060072 7.707198 7.004141 5.989333 33 O 6.008904 6.128229 5.230335 3.999647 3.515575 34 H 5.506699 5.758755 5.038969 3.880771 3.642900 16 17 18 19 20 16 H 0.000000 17 N 2.659924 0.000000 18 O 3.898925 1.246167 0.000000 19 O 2.422356 1.246094 2.177606 0.000000 20 H 4.292486 2.664480 2.426744 3.903698 0.000000 21 H 4.945506 4.567768 4.757546 5.654764 2.455316 22 H 5.517091 6.160291 6.674478 7.011107 4.626762 23 H 6.253408 7.663606 8.419850 8.257782 6.664122 24 C 4.727473 6.547991 7.510294 6.820670 6.418403 25 C 5.242388 7.260324 8.289480 7.334819 7.484608 26 H 5.458105 7.300536 8.289571 7.328409 7.631492 27 H 4.546329 5.979962 6.837590 6.382762 5.637976 28 H 6.211076 8.370439 9.391679 8.576740 8.219177 29 H 6.928850 9.382116 10.518292 9.326202 9.713326 30 H 8.356147 10.768475 11.927754 10.447523 11.575704 31 H 8.401240 10.826442 11.966436 10.670081 11.294289 32 H 7.379177 9.936127 11.135713 9.616402 10.770416 33 O 5.716110 7.434934 8.309006 7.839845 6.939271 34 H 5.633949 7.058777 7.835696 7.569436 6.363604 21 22 23 24 25 21 H 0.000000 22 H 2.322802 0.000000 23 H 4.545856 2.307464 0.000000 24 C 5.147252 4.033390 3.237407 0.000000 25 C 6.441739 5.417513 4.419668 1.385050 0.000000 26 H 6.803841 6.064526 5.311228 2.151132 1.083456 27 H 4.419010 3.669664 3.478022 1.082837 2.131881 28 H 6.615605 4.705769 2.787812 3.369028 3.852005 29 H 8.409602 6.746150 4.881962 3.858554 3.399474 30 H 10.704618 9.473902 7.907265 5.626679 4.360526 31 H 10.090567 8.551269 6.711620 5.041937 4.024755 32 H 9.875646 8.559168 6.961254 5.033476 4.020249 33 O 5.269438 3.415450 2.326144 4.207806 5.201040 34 H 4.683644 2.975119 2.565670 4.667896 5.792517 26 27 28 29 30 26 H 0.000000 27 H 2.464196 0.000000 28 H 4.935437 4.268285 0.000000 29 H 4.292143 4.941252 2.462216 0.000000 30 H 4.430428 6.492181 5.970904 3.625455 0.000000 31 H 4.455290 6.024260 4.693782 2.348371 1.780277 32 H 4.458266 6.022007 4.673513 2.335053 1.780120 33 O 6.212876 4.695458 2.261555 4.649814 8.057095 34 H 6.745086 4.963410 3.204159 5.577011 8.911587 31 32 33 34 31 H 0.000000 32 H 1.785996 0.000000 33 O 6.914625 6.689951 0.000000 34 H 7.823158 7.560583 0.964697 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.605553 -2.201103 0.412955 2 8 0 4.467492 -2.127955 -0.445879 3 6 0 3.645383 -1.043334 -0.340627 4 6 0 3.837731 0.014029 0.550392 5 6 0 2.934353 1.073226 0.571639 6 6 0 1.820583 1.108556 -0.270967 7 6 0 0.930305 2.293047 -0.338340 8 6 0 -0.418053 2.294227 -0.638147 9 6 0 -1.409905 1.296522 -0.388621 10 6 0 -2.722444 1.491008 -0.905521 11 6 0 -3.738258 0.593936 -0.684692 12 6 0 -3.492614 -0.553553 0.085605 13 6 0 -2.218363 -0.769909 0.633902 14 6 0 -1.207481 0.131347 0.403524 15 1 0 -0.242205 -0.043022 0.855331 16 1 0 -2.047100 -1.643517 1.246534 17 7 0 -4.536926 -1.487604 0.323682 18 8 0 -5.671647 -1.258508 -0.137679 19 8 0 -4.293082 -2.513290 0.987953 20 1 0 -4.723706 0.759527 -1.095816 21 1 0 -2.920351 2.376389 -1.498611 22 1 0 -0.811571 3.228834 -1.027661 23 1 0 1.449088 3.214298 -0.565487 24 6 0 1.653813 0.039627 -1.165785 25 6 0 2.545620 -1.019457 -1.202979 26 1 0 2.407470 -1.835997 -1.901588 27 1 0 0.817370 0.045897 -1.853434 28 1 0 3.065400 1.883379 1.275188 29 1 0 4.678218 0.023457 1.230285 30 1 0 6.103496 -3.135903 0.166823 31 1 0 6.288481 -1.366594 0.235470 32 1 0 5.306838 -2.213207 1.464049 33 8 0 1.182506 3.046982 1.739266 34 1 0 0.307558 3.452850 1.719829 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5546771 0.1545067 0.1313599 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1419.3443139064 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.02D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.24D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000818 -0.000187 0.000176 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 20956347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 934. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2272 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 934. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 1835 1807. Error on total polarization charges = 0.02544 SCF Done: E(RB3LYP) = -935.941673790 A.U. after 13 cycles NFock= 13 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 -0.000016220 -0.000001776 0.000051870 2 8 0.000039437 -0.000008871 -0.000107377 3 6 -0.000016985 0.000014220 0.000064459 4 6 0.000017867 -0.000004502 -0.000089830 5 6 0.000009541 -0.000125663 -0.000141182 6 6 -0.000467388 0.000892411 0.000416127 7 6 0.000145115 -0.000829757 -0.000310821 8 6 0.000137401 0.000236918 -0.000220884 9 6 0.000221195 -0.000161103 0.000137806 10 6 -0.000099436 -0.000043314 0.000067930 11 6 0.000071424 0.000061575 -0.000065697 12 6 -0.000043950 0.000001156 0.000068630 13 6 -0.000077619 -0.000155970 0.000019531 14 6 0.000136012 -0.000031376 -0.000041121 15 1 0.000005455 -0.000007200 0.000020388 16 1 0.000037176 0.000048712 -0.000021162 17 7 0.000013738 -0.000045104 -0.000029594 18 8 -0.000063183 -0.000072150 0.000039859 19 8 0.000037791 0.000065104 -0.000009078 20 1 -0.000004736 -0.000010055 0.000002296 21 1 0.000021132 0.000025268 -0.000011165 22 1 0.000019512 0.000110085 -0.000031150 23 1 0.000108603 -0.000101770 0.000056724 24 6 0.000026557 0.000015853 -0.000001210 25 6 0.000005169 0.000010380 -0.000029635 26 1 0.000012130 0.000001083 -0.000022212 27 1 -0.000031869 0.000003874 0.000063483 28 1 -0.000164450 -0.000052899 0.000126859 29 1 -0.000012346 0.000002239 0.000012607 30 1 -0.000012091 0.000003080 0.000025158 31 1 0.000019172 0.000020212 -0.000005181 32 1 -0.000009651 -0.000015467 -0.000015804 33 8 -0.000044133 0.000102263 -0.000213747 34 1 -0.000020373 0.000052545 0.000193124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000892411 RMS 0.000159169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001016057 RMS 0.000153270 Search for a saddle point. Step number 71 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 45 46 47 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 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 0 0 0 0 Eigenvalues --- -0.01332 0.00181 0.00269 0.00441 0.00642 Eigenvalues --- 0.00873 0.01258 0.01276 0.01523 0.01621 Eigenvalues --- 0.01742 0.01771 0.01805 0.01882 0.02004 Eigenvalues --- 0.02090 0.02192 0.02283 0.02331 0.02447 Eigenvalues --- 0.02535 0.02601 0.02678 0.02820 0.02879 Eigenvalues --- 0.03052 0.03265 0.03754 0.04168 0.06163 Eigenvalues --- 0.08520 0.08557 0.09690 0.10860 0.10905 Eigenvalues --- 0.11034 0.11250 0.11342 0.11560 0.11800 Eigenvalues --- 0.12050 0.12426 0.12576 0.12758 0.14624 Eigenvalues --- 0.17327 0.17572 0.17674 0.18272 0.18494 Eigenvalues --- 0.18888 0.19125 0.19726 0.19981 0.21880 Eigenvalues --- 0.21986 0.23253 0.24860 0.25571 0.27281 Eigenvalues --- 0.28072 0.31622 0.32106 0.32415 0.32882 Eigenvalues --- 0.33071 0.33825 0.34172 0.34743 0.35185 Eigenvalues --- 0.35327 0.35478 0.35518 0.35592 0.35868 Eigenvalues --- 0.36165 0.36523 0.36605 0.37175 0.38662 Eigenvalues --- 0.39386 0.40342 0.40766 0.42807 0.43696 Eigenvalues --- 0.44119 0.44580 0.45968 0.46135 0.48494 Eigenvalues --- 0.48565 0.51846 0.51879 0.52132 0.64430 Eigenvalues --- 1.65562 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D26 D32 1 0.78905 0.22137 -0.20030 -0.16109 -0.15321 D36 D41 D33 D35 D37 1 -0.14764 0.14395 -0.13128 0.13081 -0.12571 RFO step: Lambda0=1.456464358D-07 Lambda=-5.03558225D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00540821 RMS(Int)= 0.00000717 Iteration 2 RMS(Cart)= 0.00001726 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 2.69783 -0.00000 0.00000 0.00002 0.00002 2.69785 R2 2.05484 0.00000 0.00000 0.00001 0.00001 2.05484 R3 2.06517 -0.00000 0.00000 -0.00001 -0.00001 2.06515 R4 2.06506 0.00000 0.00000 0.00001 0.00001 2.06507 R5 2.57956 0.00001 0.00000 0.00004 0.00004 2.57960 R6 2.63813 -0.00005 0.00000 -0.00005 -0.00005 2.63808 R7 2.64136 -0.00005 0.00000 -0.00005 -0.00005 2.64131 R8 2.63103 0.00003 0.00000 0.00005 0.00005 2.63107 R9 2.04297 0.00000 0.00000 0.00001 0.00001 2.04298 R10 2.64002 0.00004 0.00000 0.00009 0.00009 2.64011 R11 2.04274 -0.00009 0.00000 -0.00001 -0.00001 2.04273 R12 2.80301 0.00022 0.00000 0.00022 0.00022 2.80324 R13 2.65311 0.00002 0.00000 0.00001 0.00001 2.65312 R14 2.61026 0.00033 0.00000 0.00023 0.00023 2.61048 R15 2.04356 -0.00005 0.00000 -0.00011 -0.00011 2.04345 R16 4.20372 0.00006 0.00000 -0.00362 -0.00362 4.20010 R17 2.70003 0.00014 0.00000 -0.00034 -0.00034 2.69968 R18 2.05283 0.00000 0.00000 0.00001 0.00001 2.05284 R19 2.69096 -0.00002 0.00000 0.00002 0.00002 2.69099 R20 2.68986 -0.00001 0.00000 0.00001 0.00001 2.68987 R21 2.59477 0.00001 0.00000 -0.00004 -0.00004 2.59473 R22 2.04826 0.00000 0.00000 0.00000 0.00000 2.04826 R23 2.65265 -0.00004 0.00000 0.00007 0.00007 2.65272 R24 2.04191 0.00000 0.00000 0.00001 0.00001 2.04192 R25 2.65313 -0.00003 0.00000 0.00009 0.00009 2.65322 R26 2.68562 0.00002 0.00000 -0.00017 -0.00017 2.68545 R27 2.59603 0.00002 0.00000 -0.00004 -0.00004 2.59599 R28 2.04216 0.00000 0.00000 0.00001 0.00001 2.04218 R29 2.04081 -0.00001 0.00000 0.00006 0.00006 2.04087 R30 2.35491 -0.00001 0.00000 0.00008 0.00008 2.35499 R31 2.35478 -0.00001 0.00000 0.00007 0.00007 2.35485 R32 4.39578 0.00008 0.00000 -0.00447 -0.00447 4.39130 R33 2.61736 -0.00000 0.00000 -0.00001 -0.00001 2.61736 R34 2.04627 -0.00000 0.00000 -0.00002 -0.00002 2.04625 R35 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R36 1.82301 -0.00000 0.00000 0.00003 0.00003 1.82304 A1 1.84723 0.00000 0.00000 0.00003 0.00003 1.84726 A2 1.94049 0.00000 0.00000 0.00000 0.00000 1.94050 A3 1.94045 -0.00000 0.00000 -0.00001 -0.00001 1.94044 A4 1.91085 -0.00000 0.00000 -0.00001 -0.00001 1.91085 A5 1.91068 -0.00000 0.00000 -0.00001 -0.00001 1.91067 A6 1.91292 -0.00000 0.00000 -0.00001 -0.00001 1.91291 A7 2.06511 -0.00000 0.00000 -0.00002 -0.00002 2.06509 A8 2.17492 0.00002 0.00000 -0.00001 -0.00001 2.17491 A9 2.02624 0.00001 0.00000 0.00005 0.00005 2.02629 A10 2.08202 -0.00003 0.00000 -0.00004 -0.00004 2.08197 A11 2.09041 0.00002 0.00000 0.00005 0.00005 2.09046 A12 2.11193 -0.00001 0.00000 -0.00006 -0.00006 2.11187 A13 2.08083 -0.00000 0.00000 0.00001 0.00001 2.08084 A14 2.12624 0.00006 0.00000 0.00003 0.00003 2.12627 A15 2.09606 -0.00011 0.00000 -0.00022 -0.00022 2.09584 A16 2.06037 0.00005 0.00000 0.00020 0.00020 2.06056 A17 2.12480 0.00046 0.00000 0.00054 0.00054 2.12534 A18 2.04863 -0.00014 0.00000 -0.00015 -0.00015 2.04848 A19 2.10336 -0.00032 0.00000 -0.00042 -0.00042 2.10294 A20 2.20985 0.00079 0.00000 0.00035 0.00035 2.21020 A21 1.98438 -0.00030 0.00000 -0.00052 -0.00052 1.98386 A22 1.73167 -0.00035 0.00000 0.00012 0.00012 1.73179 A23 2.00642 -0.00045 0.00000 -0.00024 -0.00024 2.00618 A24 1.88925 0.00003 0.00000 0.00109 0.00109 1.89034 A25 2.26417 0.00102 0.00000 0.00007 0.00007 2.26424 A26 2.01770 -0.00055 0.00000 -0.00012 -0.00012 2.01759 A27 1.99536 -0.00045 0.00000 0.00035 0.00034 1.99570 A28 2.07269 -0.00021 0.00000 0.00022 0.00022 2.07292 A29 2.17739 0.00027 0.00000 -0.00026 -0.00026 2.17712 A30 2.03185 -0.00005 0.00000 0.00010 0.00010 2.03195 A31 2.13446 0.00003 0.00000 -0.00013 -0.00013 2.13433 A32 2.06972 -0.00001 0.00000 0.00005 0.00005 2.06977 A33 2.07898 -0.00002 0.00000 0.00008 0.00008 2.07906 A34 2.08617 -0.00001 0.00000 0.00003 0.00002 2.08619 A35 2.10992 0.00000 0.00000 0.00002 0.00002 2.10994 A36 2.08709 0.00000 0.00000 -0.00005 -0.00005 2.08705 A37 2.09336 0.00000 0.00000 0.00003 0.00003 2.09339 A38 2.09510 -0.00001 0.00000 -0.00004 -0.00004 2.09506 A39 2.09465 0.00000 0.00000 0.00001 0.00001 2.09466 A40 2.09586 -0.00001 0.00000 -0.00007 -0.00007 2.09578 A41 2.08266 0.00001 0.00000 -0.00000 -0.00000 2.08266 A42 2.10459 0.00001 0.00000 0.00007 0.00007 2.10466 A43 2.12435 0.00003 0.00000 -0.00003 -0.00003 2.12431 A44 2.08530 -0.00003 0.00000 -0.00028 -0.00028 2.08502 A45 2.07331 0.00000 0.00000 0.00031 0.00031 2.07362 A46 2.07860 -0.00001 0.00000 0.00003 0.00003 2.07863 A47 2.07887 -0.00001 0.00000 0.00002 0.00002 2.07889 A48 2.12571 0.00002 0.00000 -0.00005 -0.00005 2.12566 A49 2.12094 0.00009 0.00000 0.00011 0.00011 2.12106 A50 2.08529 -0.00004 0.00000 -0.00003 -0.00003 2.08526 A51 2.07687 -0.00005 0.00000 -0.00009 -0.00009 2.07677 A52 2.09799 0.00001 0.00000 0.00001 0.00001 2.09799 A53 2.07746 -0.00000 0.00000 0.00003 0.00003 2.07749 A54 2.10772 -0.00001 0.00000 -0.00003 -0.00003 2.10768 A55 1.59175 -0.00004 0.00000 0.00147 0.00147 1.59322 A56 1.62454 -0.00012 0.00000 0.00018 0.00018 1.62472 D1 3.13306 0.00005 0.00000 0.00281 0.00281 3.13588 D2 -1.07666 0.00005 0.00000 0.00283 0.00283 -1.07383 D3 1.05984 0.00005 0.00000 0.00281 0.00281 1.06265 D4 0.00386 -0.00001 0.00000 -0.00233 -0.00233 0.00152 D5 -3.14132 -0.00003 0.00000 -0.00219 -0.00219 3.13967 D6 3.14058 0.00000 0.00000 -0.00038 -0.00038 3.14020 D7 -0.00484 0.00002 0.00000 -0.00018 -0.00018 -0.00502 D8 0.00268 0.00002 0.00000 -0.00053 -0.00053 0.00215 D9 3.14045 0.00004 0.00000 -0.00032 -0.00032 3.14012 D10 3.13838 0.00001 0.00000 0.00027 0.00027 3.13865 D11 -0.01025 0.00002 0.00000 0.00018 0.00018 -0.01008 D12 -0.00659 -0.00001 0.00000 0.00040 0.00040 -0.00619 D13 3.12796 -0.00000 0.00000 0.00031 0.00031 3.12827 D14 0.01049 0.00001 0.00000 0.00016 0.00016 0.01065 D15 3.11674 0.00006 0.00000 0.00033 0.00033 3.11707 D16 -3.12734 -0.00001 0.00000 -0.00005 -0.00005 -3.12739 D17 -0.02109 0.00004 0.00000 0.00013 0.00013 -0.02096 D18 -3.03984 -0.00008 0.00000 0.00060 0.00060 -3.03924 D19 -0.01900 -0.00004 0.00000 0.00034 0.00034 -0.01866 D20 0.13640 -0.00013 0.00000 0.00044 0.00044 0.13684 D21 -3.12594 -0.00009 0.00000 0.00017 0.00017 -3.12577 D22 -2.63052 -0.00012 0.00000 -0.00031 -0.00031 -2.63083 D23 0.96149 -0.00008 0.00000 0.00085 0.00085 0.96234 D24 -0.51783 0.00009 0.00000 0.00155 0.00155 -0.51628 D25 0.63555 -0.00018 0.00000 -0.00006 -0.00006 0.63549 D26 -2.05562 -0.00013 0.00000 0.00110 0.00110 -2.05453 D27 2.74824 0.00003 0.00000 0.00180 0.00180 2.75004 D28 0.01495 0.00005 0.00000 -0.00047 -0.00047 0.01448 D29 -3.11218 0.00002 0.00000 -0.00012 -0.00012 -3.11230 D30 3.03736 0.00015 0.00000 -0.00066 -0.00066 3.03670 D31 -0.08978 0.00011 0.00000 -0.00031 -0.00031 -0.09009 D32 0.53804 -0.00011 0.00000 -0.00268 -0.00268 0.53536 D33 -2.72864 0.00001 0.00000 0.00047 0.00047 -2.72817 D34 -3.05882 -0.00012 0.00000 -0.00391 -0.00391 -3.06273 D35 -0.04231 0.00000 0.00000 -0.00077 -0.00077 -0.04307 D36 -1.50524 -0.00022 0.00000 -0.00421 -0.00421 -1.50945 D37 1.51127 -0.00010 0.00000 -0.00106 -0.00106 1.51021 D38 -2.66721 -0.00046 0.00000 -0.00312 -0.00312 -2.67033 D39 -0.33530 0.00027 0.00000 -0.00205 -0.00205 -0.33735 D40 -3.04620 0.00017 0.00000 0.00466 0.00466 -3.04154 D41 0.15132 0.00012 0.00000 0.00328 0.00328 0.15460 D42 0.21918 0.00005 0.00000 0.00158 0.00158 0.22075 D43 -2.86649 0.00000 0.00000 0.00019 0.00019 -2.86630 D44 -3.11617 -0.00007 0.00000 -0.00398 -0.00398 -3.12014 D45 0.03224 -0.00006 0.00000 -0.00301 -0.00301 0.02923 D46 -0.02587 -0.00001 0.00000 -0.00272 -0.00272 -0.02859 D47 3.12253 -0.00001 0.00000 -0.00175 -0.00175 3.12078 D48 3.10873 0.00006 0.00000 0.00434 0.00434 3.11306 D49 -0.00933 0.00004 0.00000 0.00442 0.00442 -0.00491 D50 0.02188 0.00001 0.00000 0.00298 0.00298 0.02485 D51 -3.09618 -0.00000 0.00000 0.00307 0.00307 -3.09312 D52 0.01025 -0.00000 0.00000 0.00043 0.00043 0.01068 D53 -3.13133 0.00001 0.00000 0.00097 0.00097 -3.13036 D54 -3.13819 -0.00001 0.00000 -0.00054 -0.00054 -3.13873 D55 0.00342 0.00000 0.00000 -0.00000 -0.00000 0.00341 D56 0.01043 0.00002 0.00000 0.00174 0.00174 0.01217 D57 3.13896 0.00001 0.00000 0.00192 0.00192 3.14088 D58 -3.13117 0.00000 0.00000 0.00121 0.00121 -3.12997 D59 -0.00265 -0.00000 0.00000 0.00138 0.00138 -0.00126 D60 -0.01424 -0.00002 0.00000 -0.00148 -0.00148 -0.01572 D61 3.11413 -0.00004 0.00000 -0.00195 -0.00195 3.11218 D62 3.14041 -0.00001 0.00000 -0.00166 -0.00166 3.13875 D63 -0.01440 -0.00003 0.00000 -0.00213 -0.00213 -0.01653 D64 -0.02414 0.00010 0.00000 -0.00320 -0.00320 -0.02734 D65 3.11740 0.00009 0.00000 -0.00338 -0.00338 3.11402 D66 3.10437 0.00009 0.00000 -0.00302 -0.00302 3.10135 D67 -0.03726 0.00008 0.00000 -0.00321 -0.00321 -0.04047 D68 -0.00256 0.00000 0.00000 -0.00096 -0.00096 -0.00352 D69 3.11566 0.00002 0.00000 -0.00105 -0.00105 3.11460 D70 -3.13076 0.00002 0.00000 -0.00048 -0.00048 -3.13124 D71 -0.01254 0.00003 0.00000 -0.00058 -0.00058 -0.01312 D72 1.51250 0.00015 0.00000 0.00293 0.00293 1.51544 D73 -0.00246 -0.00003 0.00000 0.00010 0.00010 -0.00236 D74 -3.13689 -0.00004 0.00000 0.00020 0.00020 -3.13669 D75 3.12474 0.00001 0.00000 -0.00024 -0.00024 3.12450 D76 -0.00968 -0.00000 0.00000 -0.00015 -0.00015 -0.00983 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.019121 0.001800 NO RMS Displacement 0.005409 0.001200 NO Predicted change in Energy=-2.444979D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159527 0.296734 0.985946 2 8 0 -0.243476 -0.704325 1.429664 3 6 0 0.955819 -0.302755 1.943313 4 6 0 1.358329 1.027895 2.070638 5 6 0 2.606587 1.323904 2.611695 6 6 0 3.486760 0.321001 3.025622 7 6 0 4.760200 0.636281 3.718046 8 6 0 5.924003 -0.107061 3.682100 9 6 0 6.445980 -0.936552 2.642669 10 6 0 7.618773 -1.701984 2.900487 11 6 0 8.195884 -2.503537 1.946664 12 6 0 7.628587 -2.571381 0.664433 13 6 0 6.487732 -1.811045 0.361740 14 6 0 5.915388 -1.015259 1.324185 15 1 0 5.053434 -0.419715 1.062031 16 1 0 6.075355 -1.849743 -0.636409 17 7 0 8.217504 -3.396789 -0.331231 18 8 0 9.254724 -4.030849 -0.057045 19 8 0 7.682689 -3.467106 -1.454564 20 1 0 9.080201 -3.082901 2.170001 21 1 0 8.063851 -1.652507 3.887546 22 1 0 6.596666 0.033137 4.523499 23 1 0 4.633817 1.243107 4.604104 24 6 0 3.056078 -1.009099 2.897214 25 6 0 1.815670 -1.320608 2.365516 26 1 0 1.493998 -2.351358 2.276317 27 1 0 3.699946 -1.812402 3.232853 28 1 0 2.932625 2.351421 2.691659 29 1 0 0.715947 1.836897 1.751834 30 1 0 -2.029833 -0.240225 0.616308 31 1 0 -1.457550 0.951726 1.808412 32 1 0 -0.730206 0.894629 0.178241 33 8 0 5.173695 2.624808 2.815423 34 1 0 6.122678 2.511151 2.946510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427639 0.000000 3 C 2.398047 1.365065 0.000000 4 C 2.837385 2.444833 1.396014 0.000000 5 C 4.228682 3.692393 2.412009 1.392305 0.000000 6 C 5.074332 4.184857 2.822432 2.437604 1.397088 7 C 6.528617 5.663099 4.301718 3.800006 2.516920 8 C 7.590040 6.593026 5.267308 4.972959 3.768114 9 C 7.880956 6.802509 5.570697 5.483655 4.455509 10 C 9.204287 8.060621 6.875244 6.879975 5.861861 11 C 9.812656 8.644492 7.567165 7.696658 6.806748 12 C 9.249887 8.126553 7.162963 7.365347 6.647222 13 C 7.956943 6.904669 5.947972 6.106610 5.472978 14 C 7.203482 6.167610 5.048594 5.049600 4.251768 15 H 6.254597 5.317275 4.192945 4.094712 3.380640 16 H 7.718998 6.745982 5.937827 6.152987 5.714418 17 N 10.163945 9.051977 8.214539 8.508530 7.901148 18 O 11.325742 10.173095 9.315145 9.616183 8.943896 19 O 9.915008 8.875575 8.173706 8.522301 8.078060 20 H 10.847855 9.650734 8.589888 8.748476 7.843641 21 H 9.863545 8.715039 7.491728 7.446458 6.345751 22 H 8.528910 7.543422 6.212032 5.869093 4.608884 23 H 6.895617 6.136575 4.795536 4.146516 2.843570 24 C 4.809312 3.624038 2.412454 2.777576 2.393003 25 C 3.656612 2.344292 1.397721 2.410722 2.771209 26 H 3.964675 2.539362 2.144133 3.388224 3.854593 27 H 5.754261 4.475477 3.387060 3.860207 3.379007 28 H 4.886400 4.584521 3.392997 2.148441 1.080966 29 H 2.544817 2.735342 2.161554 1.081099 2.139402 30 H 1.087377 2.016930 3.267870 3.899082 5.284359 31 H 1.092833 2.088044 2.723283 2.829088 4.159445 32 H 1.092787 2.087970 2.718803 2.821507 4.152127 33 O 6.991181 6.507625 5.207847 4.202601 2.885117 34 H 7.859897 7.291641 5.968325 5.066185 3.726199 6 7 8 9 10 6 C 0.000000 7 C 1.483410 0.000000 8 C 2.560148 1.381408 0.000000 9 C 3.238067 2.544031 1.428612 0.000000 10 C 4.602354 3.782504 2.454984 1.424009 0.000000 11 C 5.596250 4.979978 3.730453 2.449904 1.373070 12 C 5.576363 5.276485 4.252622 2.825711 2.399142 13 C 4.543976 4.498729 3.774407 2.443178 2.781436 14 C 3.252493 3.129316 2.526789 1.423420 2.420298 15 H 2.618934 2.873244 2.778562 2.169037 3.406626 16 H 4.982311 5.183747 4.659332 3.423980 3.861814 17 N 6.889874 6.679465 5.673560 4.246781 3.697951 18 O 7.855625 7.498944 6.361684 4.975156 4.104502 19 O 7.213019 7.220432 6.384998 4.971969 4.699597 20 H 6.603425 5.906875 4.593871 3.430649 2.139231 21 H 5.058400 4.022610 2.647557 2.163288 1.083895 22 H 3.463816 2.094074 1.086316 2.121444 2.586410 23 H 2.158154 1.081346 2.082696 3.447038 4.526128 24 C 1.403972 2.507004 3.107203 3.400219 4.615007 25 C 2.433754 3.785368 4.481573 4.654469 5.840176 26 H 3.416732 4.655389 5.161206 5.163140 6.190650 27 H 2.154019 2.712121 2.838388 2.942131 3.934447 28 H 2.131010 2.708358 3.996680 4.812154 6.199491 29 H 3.405566 4.654401 5.884620 6.427977 7.841690 30 H 6.045871 7.516222 8.525276 8.742449 10.022466 31 H 5.130849 6.512036 7.688892 8.168682 9.519162 32 H 5.120490 6.537700 7.586759 7.805400 9.157427 33 O 2.863121 2.222599 2.962634 3.785741 4.970591 34 H 3.427985 2.442693 2.726829 3.476132 4.471122 11 12 13 14 15 11 C 0.000000 12 C 1.403760 0.000000 13 C 2.430908 1.404025 0.000000 14 C 2.793405 2.406624 1.373737 0.000000 15 H 3.872968 3.379226 2.117408 1.079982 0.000000 16 H 3.405342 2.150693 1.080673 2.136793 2.444177 17 N 2.446869 1.421080 2.446815 3.702948 4.562399 18 O 2.732887 2.301064 3.571996 4.706670 5.651854 19 O 3.572140 2.301174 2.733024 4.105649 4.746876 20 H 1.080536 2.153037 3.407099 3.873834 4.953282 21 H 2.123372 3.379680 3.865306 3.404820 4.308819 22 H 3.953770 4.768728 4.553363 3.434951 3.816857 23 H 5.812714 6.248197 5.546395 4.183361 3.935395 24 C 5.436404 5.322957 4.341428 3.263451 2.775734 25 C 6.502452 6.184507 5.107231 4.240907 3.604692 26 H 6.711714 6.346634 5.375400 4.715973 4.227922 27 H 4.727093 4.754687 4.001880 3.030946 2.912727 28 H 7.199134 7.098992 5.949238 4.701212 3.851326 29 H 8.650248 8.270426 6.968023 5.945743 4.937805 30 H 10.557353 9.935879 8.664940 8.014256 7.099546 31 H 10.254108 9.812179 8.535413 7.646157 6.695584 32 H 9.713389 9.061955 7.710575 7.008907 5.996589 33 O 6.015670 6.136255 5.236797 4.002997 3.515389 34 H 5.517696 5.771288 5.049325 3.887220 3.644793 16 17 18 19 20 16 H 0.000000 17 N 2.659940 0.000000 18 O 3.898880 1.246208 0.000000 19 O 2.422553 1.246133 2.177649 0.000000 20 H 4.292518 2.664382 2.426684 3.903604 0.000000 21 H 4.945623 4.567736 4.757571 5.654750 2.455393 22 H 5.517396 6.161161 6.675525 7.012017 4.627806 23 H 6.253538 7.663483 8.419839 8.257675 6.664047 24 C 4.723263 6.539437 7.502121 6.810676 6.412453 25 C 5.237983 7.250272 8.279718 7.322731 7.477788 26 H 5.452011 7.286821 8.276118 7.311927 7.622134 27 H 4.540391 5.968359 6.826455 6.369629 5.629473 28 H 6.213097 8.373155 9.394555 8.579600 8.221719 29 H 6.929522 9.381044 10.517281 9.324642 9.712879 30 H 8.357866 10.764276 11.923231 10.441952 11.572710 31 H 8.400598 10.821013 11.960719 10.663821 11.289515 32 H 7.383149 9.936666 11.136180 9.616007 10.771812 33 O 5.722739 7.444852 8.318872 7.851067 6.946603 34 H 5.644196 7.073587 7.850402 7.585687 6.375212 21 22 23 24 25 21 H 0.000000 22 H 2.323459 0.000000 23 H 4.545675 2.307228 0.000000 24 C 5.145145 4.033215 3.236536 0.000000 25 C 6.439448 5.417328 4.418808 1.385047 0.000000 26 H 6.800545 6.064064 5.310107 2.151109 1.083455 27 H 4.415638 3.669165 3.476864 1.082827 2.131813 28 H 6.617482 4.706939 2.789241 3.369063 3.851981 29 H 8.410048 6.746743 4.882391 3.858472 3.399388 30 H 10.704111 9.474036 7.906139 5.626739 4.360602 31 H 10.087710 8.549029 6.708618 5.040155 4.023411 32 H 9.878374 8.561921 6.962934 5.035170 4.021558 33 O 5.272369 3.414547 2.323778 4.206693 5.200486 34 H 4.689323 2.975249 2.563642 4.668899 5.793984 26 27 28 29 30 26 H 0.000000 27 H 2.464070 0.000000 28 H 4.935412 4.268383 0.000000 29 H 4.292078 4.941159 2.462045 0.000000 30 H 4.430564 6.492181 5.970737 3.625350 0.000000 31 H 4.454317 6.022391 4.691792 2.347513 1.780272 32 H 4.459310 6.023696 4.675023 2.335684 1.780120 33 O 6.212329 4.694147 2.261073 4.650112 8.058246 34 H 6.746691 4.964346 3.204201 5.578047 8.914222 31 32 33 34 31 H 0.000000 32 H 1.785987 0.000000 33 O 6.912791 6.693600 0.000000 34 H 7.822208 7.565611 0.964713 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.604118 -2.203322 0.409606 2 8 0 4.462107 -2.132720 -0.444198 3 6 0 3.641511 -1.046858 -0.339657 4 6 0 3.837584 0.012756 0.547827 5 6 0 2.935744 1.073309 0.568401 6 6 0 1.819708 1.107784 -0.271320 7 6 0 0.930842 2.293359 -0.340850 8 6 0 -0.418317 2.295830 -0.637585 9 6 0 -1.410669 1.299645 -0.385029 10 6 0 -2.722727 1.492258 -0.903881 11 6 0 -3.737598 0.593921 -0.683999 12 6 0 -3.491596 -0.552646 0.087628 13 6 0 -2.218496 -0.765762 0.639972 14 6 0 -1.208629 0.136898 0.410786 15 1 0 -0.244455 -0.034084 0.866304 16 1 0 -2.047566 -1.637729 1.255042 17 7 0 -4.534327 -1.489078 0.322733 18 8 0 -5.669014 -1.261287 -0.139472 19 8 0 -4.289239 -2.515700 0.985173 20 1 0 -4.722488 0.757502 -1.097270 21 1 0 -2.920716 2.376655 -1.498413 22 1 0 -0.810922 3.229687 -1.029829 23 1 0 1.450672 3.212566 -0.573541 24 6 0 1.648936 0.036194 -1.162201 25 6 0 2.539236 -1.024175 -1.198784 26 1 0 2.397953 -1.842618 -1.894531 27 1 0 0.810625 0.041479 -1.847563 28 1 0 3.070113 1.885301 1.269187 29 1 0 4.679945 0.022994 1.225395 30 1 0 6.101670 -3.138233 0.163081 31 1 0 6.285595 -1.368655 0.227387 32 1 0 5.310182 -2.213568 1.462069 33 8 0 1.191556 3.056079 1.730438 34 1 0 0.318508 3.466127 1.712541 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5538997 0.1546864 0.1313849 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1419.4122452533 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.02D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.26D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000502 -0.000186 0.000163 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= 20988075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 2075 1864. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 5.05D-15 for 2302 2274. Error on total polarization charges = 0.02544 SCF Done: E(RB3LYP) = -935.941676448 A.U. after 12 cycles NFock= 12 Conv=0.84D-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 -0.000006611 -0.000006871 0.000040440 2 8 0.000027189 -0.000007094 -0.000088918 3 6 -0.000019567 0.000023249 0.000039643 4 6 0.000012438 -0.000006798 -0.000073620 5 6 0.000071748 -0.000120581 -0.000129548 6 6 -0.000464248 0.000806679 0.000379656 7 6 0.000118789 -0.000656215 -0.000327319 8 6 0.000108940 0.000228825 -0.000183115 9 6 0.000207492 -0.000149187 0.000133991 10 6 -0.000098319 -0.000057295 0.000058083 11 6 0.000078820 0.000078109 -0.000067931 12 6 -0.000042059 -0.000009044 0.000057902 13 6 -0.000069863 -0.000133990 0.000018731 14 6 0.000145072 -0.000021549 -0.000064606 15 1 -0.000006436 -0.000049912 0.000021460 16 1 0.000028505 0.000036792 -0.000015256 17 7 0.000023968 -0.000020940 -0.000029974 18 8 -0.000067030 -0.000084708 0.000039278 19 8 0.000049632 0.000077632 -0.000019676 20 1 -0.000009875 -0.000012665 0.000003238 21 1 0.000009161 0.000010562 -0.000006531 22 1 0.000015658 0.000095364 -0.000031050 23 1 0.000113792 -0.000123512 0.000094158 24 6 0.000011567 0.000008349 0.000016661 25 6 0.000008429 -0.000002306 -0.000028086 26 1 0.000008968 0.000000001 -0.000019944 27 1 -0.000029177 0.000003581 0.000059467 28 1 -0.000151586 -0.000057970 0.000139080 29 1 -0.000002759 0.000004332 0.000015808 30 1 -0.000005154 0.000001223 0.000020937 31 1 0.000014200 0.000016678 -0.000002375 32 1 -0.000006719 -0.000010029 -0.000013967 33 8 -0.000055910 0.000105211 -0.000224886 34 1 -0.000019057 0.000034080 0.000188272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806679 RMS 0.000144103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001005225 RMS 0.000145650 Search for a saddle point. Step number 72 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 45 46 47 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 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 0 0 0 0 0 Eigenvalues --- -0.01326 0.00162 0.00275 0.00387 0.00611 Eigenvalues --- 0.00834 0.01250 0.01277 0.01525 0.01655 Eigenvalues --- 0.01744 0.01775 0.01811 0.01873 0.02004 Eigenvalues --- 0.02092 0.02192 0.02284 0.02330 0.02445 Eigenvalues --- 0.02535 0.02606 0.02678 0.02820 0.02883 Eigenvalues --- 0.03052 0.03265 0.03754 0.04164 0.06139 Eigenvalues --- 0.08520 0.08557 0.09691 0.10860 0.10906 Eigenvalues --- 0.11031 0.11250 0.11338 0.11560 0.11801 Eigenvalues --- 0.12079 0.12426 0.12575 0.12758 0.14624 Eigenvalues --- 0.17328 0.17571 0.17671 0.18272 0.18489 Eigenvalues --- 0.18890 0.19126 0.19729 0.19982 0.21880 Eigenvalues --- 0.21986 0.23253 0.24860 0.25568 0.27285 Eigenvalues --- 0.28071 0.31623 0.32106 0.32418 0.32882 Eigenvalues --- 0.33071 0.33825 0.34172 0.34741 0.35184 Eigenvalues --- 0.35328 0.35478 0.35518 0.35592 0.35868 Eigenvalues --- 0.36165 0.36523 0.36604 0.37175 0.38665 Eigenvalues --- 0.39389 0.40344 0.40766 0.42809 0.43695 Eigenvalues --- 0.44115 0.44562 0.45944 0.46131 0.48494 Eigenvalues --- 0.48565 0.51846 0.51879 0.52132 0.64430 Eigenvalues --- 1.61302 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D32 D36 1 -0.78867 -0.21561 0.19520 0.15905 0.15556 D26 D41 D35 D33 D27 1 0.15498 -0.14966 -0.13139 0.13053 -0.12706 RFO step: Lambda0=1.390780360D-08 Lambda=-7.95792367D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00899115 RMS(Int)= 0.00002737 Iteration 2 RMS(Cart)= 0.00004423 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 2.69785 -0.00001 0.00000 -0.00006 -0.00006 2.69779 R2 2.05484 -0.00000 0.00000 0.00000 0.00000 2.05485 R3 2.06515 0.00000 0.00000 -0.00002 -0.00002 2.06514 R4 2.06507 0.00000 0.00000 0.00004 0.00004 2.06511 R5 2.57960 0.00000 0.00000 0.00010 0.00010 2.57970 R6 2.63808 -0.00003 0.00000 -0.00010 -0.00010 2.63798 R7 2.64131 -0.00004 0.00000 0.00001 0.00001 2.64132 R8 2.63107 0.00003 0.00000 0.00019 0.00019 2.63127 R9 2.04298 -0.00000 0.00000 0.00001 0.00001 2.04299 R10 2.64011 -0.00003 0.00000 -0.00020 -0.00020 2.63991 R11 2.04273 -0.00009 0.00000 -0.00007 -0.00007 2.04266 R12 2.80324 0.00017 0.00000 0.00031 0.00031 2.80355 R13 2.65312 0.00002 0.00000 0.00005 0.00005 2.65317 R14 2.61048 0.00032 0.00000 -0.00009 -0.00009 2.61040 R15 2.04345 -0.00004 0.00000 -0.00003 -0.00003 2.04341 R16 4.20010 0.00004 0.00000 -0.00215 -0.00216 4.19795 R17 2.69968 0.00018 0.00000 -0.00002 -0.00002 2.69967 R18 2.05284 -0.00000 0.00000 0.00001 0.00001 2.05285 R19 2.69099 -0.00001 0.00000 -0.00009 -0.00009 2.69090 R20 2.68987 0.00002 0.00000 -0.00001 -0.00001 2.68986 R21 2.59473 0.00002 0.00000 0.00002 0.00002 2.59475 R22 2.04826 -0.00000 0.00000 -0.00000 -0.00000 2.04826 R23 2.65272 -0.00004 0.00000 -0.00001 -0.00001 2.65272 R24 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R25 2.65322 -0.00003 0.00000 0.00003 0.00003 2.65325 R26 2.68545 0.00002 0.00000 0.00004 0.00004 2.68549 R27 2.59599 0.00002 0.00000 0.00002 0.00002 2.59600 R28 2.04218 0.00000 0.00000 0.00001 0.00001 2.04218 R29 2.04087 -0.00003 0.00000 0.00006 0.00006 2.04093 R30 2.35499 -0.00000 0.00000 -0.00001 -0.00001 2.35498 R31 2.35485 -0.00001 0.00000 -0.00002 -0.00002 2.35483 R32 4.39130 0.00009 0.00000 -0.00309 -0.00309 4.38821 R33 2.61736 -0.00000 0.00000 -0.00002 -0.00002 2.61734 R34 2.04625 -0.00000 0.00000 0.00000 0.00000 2.04625 R35 2.04743 0.00000 0.00000 0.00000 0.00000 2.04744 R36 1.82304 0.00000 0.00000 0.00006 0.00006 1.82310 A1 1.84726 -0.00000 0.00000 -0.00000 -0.00000 1.84726 A2 1.94050 0.00000 0.00000 0.00001 0.00001 1.94051 A3 1.94044 0.00000 0.00000 0.00003 0.00003 1.94047 A4 1.91085 0.00000 0.00000 0.00001 0.00001 1.91086 A5 1.91067 0.00000 0.00000 -0.00003 -0.00003 1.91064 A6 1.91291 -0.00000 0.00000 -0.00001 -0.00001 1.91290 A7 2.06509 0.00000 0.00000 -0.00004 -0.00004 2.06505 A8 2.17491 0.00003 0.00000 0.00009 0.00009 2.17500 A9 2.02629 -0.00000 0.00000 -0.00005 -0.00005 2.02624 A10 2.08197 -0.00003 0.00000 -0.00004 -0.00004 2.08194 A11 2.09046 0.00001 0.00000 0.00011 0.00011 2.09057 A12 2.11187 -0.00000 0.00000 -0.00000 -0.00000 2.11187 A13 2.08084 -0.00001 0.00000 -0.00011 -0.00011 2.08074 A14 2.12627 0.00005 0.00000 -0.00013 -0.00013 2.12613 A15 2.09584 -0.00009 0.00000 0.00018 0.00018 2.09602 A16 2.06056 0.00004 0.00000 -0.00002 -0.00002 2.06054 A17 2.12534 0.00036 0.00000 0.00079 0.00079 2.12614 A18 2.04848 -0.00010 0.00000 0.00007 0.00007 2.04855 A19 2.10294 -0.00025 0.00000 -0.00086 -0.00086 2.10209 A20 2.21020 0.00073 0.00000 -0.00041 -0.00041 2.20979 A21 1.98386 -0.00026 0.00000 0.00016 0.00016 1.98402 A22 1.73179 -0.00034 0.00000 0.00038 0.00037 1.73216 A23 2.00618 -0.00043 0.00000 -0.00056 -0.00056 2.00562 A24 1.89034 0.00004 0.00000 0.00185 0.00185 1.89218 A25 2.26424 0.00101 0.00000 0.00016 0.00015 2.26439 A26 2.01759 -0.00053 0.00000 0.00006 0.00006 2.01764 A27 1.99570 -0.00046 0.00000 0.00031 0.00030 1.99600 A28 2.07292 -0.00023 0.00000 0.00019 0.00019 2.07310 A29 2.17712 0.00030 0.00000 -0.00019 -0.00019 2.17693 A30 2.03195 -0.00007 0.00000 0.00010 0.00010 2.03205 A31 2.13433 0.00005 0.00000 -0.00013 -0.00013 2.13420 A32 2.06977 -0.00002 0.00000 0.00005 0.00005 2.06982 A33 2.07906 -0.00002 0.00000 0.00007 0.00007 2.07913 A34 2.08619 0.00000 0.00000 0.00001 0.00001 2.08620 A35 2.10994 0.00000 0.00000 0.00001 0.00001 2.10995 A36 2.08705 -0.00000 0.00000 -0.00002 -0.00002 2.08703 A37 2.09339 -0.00001 0.00000 0.00006 0.00006 2.09345 A38 2.09506 -0.00000 0.00000 -0.00007 -0.00007 2.09499 A39 2.09466 0.00001 0.00000 0.00002 0.00002 2.09468 A40 2.09578 -0.00000 0.00000 -0.00010 -0.00010 2.09568 A41 2.08266 0.00000 0.00000 0.00003 0.00003 2.08269 A42 2.10466 0.00000 0.00000 0.00007 0.00007 2.10473 A43 2.12431 0.00004 0.00000 -0.00004 -0.00004 2.12428 A44 2.08502 -0.00002 0.00000 -0.00026 -0.00026 2.08476 A45 2.07362 -0.00002 0.00000 0.00031 0.00031 2.07392 A46 2.07863 -0.00000 0.00000 0.00002 0.00002 2.07865 A47 2.07889 -0.00001 0.00000 -0.00003 -0.00003 2.07886 A48 2.12566 0.00001 0.00000 0.00001 0.00001 2.12568 A49 2.12106 0.00007 0.00000 0.00003 0.00003 2.12109 A50 2.08526 -0.00003 0.00000 -0.00008 -0.00008 2.08519 A51 2.07677 -0.00004 0.00000 0.00004 0.00004 2.07681 A52 2.09799 -0.00000 0.00000 -0.00004 -0.00004 2.09795 A53 2.07749 -0.00000 0.00000 0.00003 0.00003 2.07752 A54 2.10768 0.00000 0.00000 0.00000 0.00000 2.10769 A55 1.59322 -0.00005 0.00000 0.00059 0.00059 1.59381 A56 1.62472 -0.00013 0.00000 -0.00646 -0.00646 1.61826 D1 3.13588 0.00004 0.00000 0.00781 0.00781 -3.13950 D2 -1.07383 0.00004 0.00000 0.00783 0.00783 -1.06601 D3 1.06265 0.00004 0.00000 0.00783 0.00783 1.07048 D4 0.00152 -0.00001 0.00000 -0.00724 -0.00724 -0.00571 D5 3.13967 -0.00002 0.00000 -0.00667 -0.00667 3.13301 D6 3.14020 0.00001 0.00000 0.00012 0.00012 3.14031 D7 -0.00502 0.00002 0.00000 0.00004 0.00004 -0.00497 D8 0.00215 0.00002 0.00000 -0.00047 -0.00047 0.00168 D9 3.14012 0.00004 0.00000 -0.00055 -0.00055 3.13957 D10 3.13865 0.00000 0.00000 -0.00033 -0.00033 3.13832 D11 -0.01008 0.00001 0.00000 -0.00040 -0.00040 -0.01048 D12 -0.00619 -0.00001 0.00000 0.00021 0.00021 -0.00598 D13 3.12827 -0.00000 0.00000 0.00014 0.00014 3.12841 D14 0.01065 0.00001 0.00000 0.00025 0.00025 0.01090 D15 3.11707 0.00006 0.00000 0.00126 0.00126 3.11834 D16 -3.12739 -0.00001 0.00000 0.00032 0.00032 -3.12706 D17 -0.02096 0.00004 0.00000 0.00133 0.00133 -0.01963 D18 -3.03924 -0.00009 0.00000 0.00022 0.00022 -3.03902 D19 -0.01866 -0.00005 0.00000 0.00023 0.00023 -0.01842 D20 0.13684 -0.00014 0.00000 -0.00077 -0.00077 0.13606 D21 -3.12577 -0.00010 0.00000 -0.00076 -0.00076 -3.12653 D22 -2.63083 -0.00011 0.00000 0.00546 0.00546 -2.62538 D23 0.96234 -0.00005 0.00000 0.00766 0.00766 0.96999 D24 -0.51628 0.00009 0.00000 0.00814 0.00814 -0.50814 D25 0.63549 -0.00016 0.00000 0.00538 0.00538 0.64087 D26 -2.05453 -0.00011 0.00000 0.00758 0.00758 -2.04695 D27 2.75004 0.00003 0.00000 0.00806 0.00806 2.75811 D28 0.01448 0.00006 0.00000 -0.00051 -0.00051 0.01398 D29 -3.11230 0.00002 0.00000 -0.00019 -0.00019 -3.11249 D30 3.03670 0.00014 0.00000 -0.00038 -0.00038 3.03632 D31 -0.09009 0.00010 0.00000 -0.00006 -0.00006 -0.09014 D32 0.53536 -0.00008 0.00000 -0.00528 -0.00528 0.53008 D33 -2.72817 0.00002 0.00000 0.00033 0.00033 -2.72784 D34 -3.06273 -0.00010 0.00000 -0.00735 -0.00735 -3.07008 D35 -0.04307 -0.00000 0.00000 -0.00173 -0.00173 -0.04481 D36 -1.50945 -0.00018 0.00000 -0.00738 -0.00738 -1.51683 D37 1.51021 -0.00008 0.00000 -0.00176 -0.00176 1.50845 D38 -2.67033 -0.00042 0.00000 -0.01517 -0.01517 -2.68550 D39 -0.33735 0.00026 0.00000 -0.01442 -0.01442 -0.35177 D40 -3.04154 0.00014 0.00000 0.00892 0.00892 -3.03262 D41 0.15460 0.00011 0.00000 0.00681 0.00681 0.16141 D42 0.22075 0.00005 0.00000 0.00337 0.00337 0.22412 D43 -2.86630 0.00002 0.00000 0.00126 0.00126 -2.86504 D44 -3.12014 -0.00003 0.00000 -0.00506 -0.00506 -3.12520 D45 0.02923 -0.00003 0.00000 -0.00396 -0.00396 0.02527 D46 -0.02859 0.00001 0.00000 -0.00314 -0.00314 -0.03173 D47 3.12078 0.00001 0.00000 -0.00204 -0.00204 3.11874 D48 3.11306 0.00002 0.00000 0.00573 0.00573 3.11879 D49 -0.00491 0.00000 0.00000 0.00522 0.00522 0.00031 D50 0.02485 -0.00001 0.00000 0.00367 0.00367 0.02852 D51 -3.09312 -0.00002 0.00000 0.00315 0.00315 -3.08996 D52 0.01068 -0.00000 0.00000 0.00035 0.00035 0.01103 D53 -3.13036 0.00000 0.00000 0.00109 0.00109 -3.12927 D54 -3.13873 -0.00000 0.00000 -0.00076 -0.00076 -3.13949 D55 0.00341 0.00000 0.00000 -0.00002 -0.00002 0.00339 D56 0.01217 0.00001 0.00000 0.00207 0.00207 0.01425 D57 3.14088 -0.00000 0.00000 0.00253 0.00253 -3.13978 D58 -3.12997 -0.00000 0.00000 0.00135 0.00135 -3.12862 D59 -0.00126 -0.00001 0.00000 0.00180 0.00180 0.00054 D60 -0.01572 -0.00001 0.00000 -0.00155 -0.00155 -0.01727 D61 3.11218 -0.00002 0.00000 -0.00196 -0.00196 3.11022 D62 3.13875 -0.00000 0.00000 -0.00200 -0.00200 3.13675 D63 -0.01653 -0.00001 0.00000 -0.00241 -0.00241 -0.01894 D64 -0.02734 0.00011 0.00000 -0.00453 -0.00453 -0.03187 D65 3.11402 0.00011 0.00000 -0.00480 -0.00480 3.10922 D66 3.10135 0.00011 0.00000 -0.00407 -0.00407 3.09728 D67 -0.04047 0.00010 0.00000 -0.00435 -0.00435 -0.04481 D68 -0.00352 0.00001 0.00000 -0.00142 -0.00142 -0.00493 D69 3.11460 0.00002 0.00000 -0.00092 -0.00092 3.11369 D70 -3.13124 0.00002 0.00000 -0.00100 -0.00100 -3.13225 D71 -0.01312 0.00004 0.00000 -0.00050 -0.00050 -0.01362 D72 1.51544 0.00014 0.00000 0.01382 0.01382 1.52925 D73 -0.00236 -0.00003 0.00000 0.00029 0.00029 -0.00207 D74 -3.13669 -0.00004 0.00000 0.00037 0.00037 -3.13633 D75 3.12450 0.00001 0.00000 -0.00003 -0.00003 3.12447 D76 -0.00983 -0.00000 0.00000 0.00005 0.00005 -0.00979 Item Value Threshold Converged? Maximum Force 0.001005 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.050581 0.001800 NO RMS Displacement 0.008996 0.001200 NO Predicted change in Energy=-3.979189D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157399 0.291114 0.985730 2 8 0 -0.237633 -0.708793 1.424236 3 6 0 0.960465 -0.305380 1.939371 4 6 0 1.361690 1.025723 2.065398 5 6 0 2.608891 1.323694 2.608077 6 6 0 3.489220 0.322147 3.024592 7 6 0 4.761549 0.638266 3.719031 8 6 0 5.927154 -0.102029 3.680432 9 6 0 6.448849 -0.930580 2.640123 10 6 0 7.617937 -1.701293 2.898781 11 6 0 8.190982 -2.506747 1.945779 12 6 0 7.623381 -2.573019 0.663605 13 6 0 6.487883 -1.805328 0.359270 14 6 0 5.919949 -1.005187 1.320729 15 1 0 5.062712 -0.403287 1.057500 16 1 0 6.076468 -1.841620 -0.639372 17 7 0 8.206399 -3.404832 -0.330225 18 8 0 9.241611 -4.042167 -0.056070 19 8 0 7.668364 -3.477538 -1.451854 20 1 0 9.071942 -3.090892 2.169920 21 1 0 8.062778 -1.653572 3.886031 22 1 0 6.599092 0.036101 4.522758 23 1 0 4.632966 1.239396 4.608626 24 6 0 3.060096 -1.008551 2.896908 25 6 0 1.820707 -1.321916 2.363953 26 1 0 1.500122 -2.353084 2.275653 27 1 0 3.704316 -1.810786 3.234421 28 1 0 2.933549 2.351598 2.688172 29 1 0 0.719209 1.833744 1.744298 30 1 0 -2.029241 -0.246915 0.621299 31 1 0 -1.451331 0.945927 1.809798 32 1 0 -0.733534 0.889362 0.175381 33 8 0 5.167443 2.633104 2.829792 34 1 0 6.115741 2.528830 2.973277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427610 0.000000 3 C 2.398037 1.365117 0.000000 4 C 2.837454 2.444886 1.395958 0.000000 5 C 4.228849 3.692584 2.412127 1.392406 0.000000 6 C 5.074345 4.184902 2.822427 2.437510 1.396983 7 C 6.528812 5.663256 4.301848 3.800482 2.517532 8 C 7.589919 6.592661 5.266939 4.972285 3.767427 9 C 7.879376 6.799751 5.568150 5.480567 4.452871 10 C 9.199780 8.054148 6.869568 6.875446 5.858805 11 C 9.805200 8.634014 7.558203 7.689725 6.802254 12 C 9.241705 8.114766 7.152917 7.356952 6.641570 13 C 7.952223 6.897035 5.941289 6.099473 5.467585 14 C 7.202879 6.165580 5.046675 5.045478 4.247829 15 H 6.259162 5.321793 4.197107 4.093346 3.377571 16 H 7.714813 6.738667 5.931563 6.145450 5.708697 17 N 10.152461 9.035952 8.201295 8.498168 7.894598 18 O 11.313800 10.156710 9.301761 9.606107 8.937736 19 O 9.901446 8.856784 8.158364 8.510262 8.070510 20 H 10.838805 9.638393 8.579528 8.741020 7.839106 21 H 9.859270 8.709182 7.486652 7.442977 6.343671 22 H 8.528701 7.542977 6.211651 5.869271 4.609295 23 H 6.895863 6.136653 4.795677 4.149085 2.847136 24 C 4.809261 3.624035 2.412422 2.777456 2.392985 25 C 3.656566 2.344301 1.397724 2.410652 2.771296 26 H 3.964606 2.539369 2.144157 3.388172 3.854682 27 H 5.754204 4.475502 3.387052 3.860090 3.378939 28 H 4.886692 4.584749 3.393125 2.148612 1.080928 29 H 2.544954 2.735412 2.161506 1.081104 2.139430 30 H 1.087379 2.016903 3.267885 3.899159 5.284540 31 H 1.092824 2.088018 2.720168 2.825736 4.155160 32 H 1.092807 2.087979 2.721893 2.825017 4.156736 33 O 6.992074 6.508356 5.208282 4.201395 2.882690 34 H 7.864876 7.297060 5.973155 5.067994 3.726087 6 7 8 9 10 6 C 0.000000 7 C 1.483576 0.000000 8 C 2.559995 1.381363 0.000000 9 C 3.236750 2.544072 1.428603 0.000000 10 C 4.599613 3.782234 2.455070 1.423961 0.000000 11 C 5.592231 4.979613 3.730497 2.449784 1.373080 12 C 5.572031 5.276179 4.252555 2.825554 2.399155 13 C 4.541153 4.498819 3.774356 2.443154 2.781539 14 C 3.251678 3.129645 2.526647 1.423412 2.420325 15 H 2.621370 2.873897 2.778092 2.168897 3.406510 16 H 4.979997 5.184064 4.659311 3.423996 3.861909 17 N 6.884545 6.679080 5.673521 4.246631 3.697947 18 O 7.850333 7.498587 6.361742 4.975033 4.104529 19 O 7.207040 7.219936 6.384844 4.971769 4.699533 20 H 6.598946 5.906425 4.593979 3.430547 2.139242 21 H 5.055984 4.022254 2.647724 2.163277 1.083893 22 H 3.463759 2.094073 1.086321 2.121641 2.587255 23 H 2.158394 1.081328 2.082280 3.446916 4.525624 24 C 1.403997 2.506559 3.107365 3.399363 4.610185 25 C 2.433788 3.785116 4.481535 4.652861 5.834196 26 H 3.416765 4.654935 5.161324 5.162001 6.183913 27 H 2.153995 2.711170 2.838976 2.942858 3.929512 28 H 2.130873 2.709199 3.995815 4.809609 6.197884 29 H 3.405442 4.655024 5.883751 6.424389 7.837203 30 H 6.045912 7.516270 8.525463 8.741914 10.018491 31 H 5.125804 6.506896 7.683718 8.162326 9.510271 32 H 5.125562 6.543427 7.591641 7.808571 9.158354 33 O 2.862674 2.221458 2.963394 3.791810 4.979626 34 H 3.430845 2.442175 2.730761 3.491343 4.489553 11 12 13 14 15 11 C 0.000000 12 C 1.403757 0.000000 13 C 2.430957 1.404040 0.000000 14 C 2.793378 2.406573 1.373746 0.000000 15 H 3.872940 3.379337 2.117630 1.080014 0.000000 16 H 3.405374 2.150729 1.080678 2.136847 2.444561 17 N 2.446833 1.421099 2.446859 3.702945 4.562656 18 O 2.732899 2.301086 3.571971 4.706619 5.651963 19 O 3.572041 2.301162 2.733129 4.105690 4.747347 20 H 1.080535 2.153022 3.407124 3.873804 4.953245 21 H 2.123422 3.379716 3.865407 3.404834 4.308619 22 H 3.954872 4.769669 4.553885 3.434895 3.815959 23 H 5.812385 6.248222 5.546899 4.183867 3.936189 24 C 5.429109 5.315898 4.338684 3.265442 2.785720 25 C 6.493004 6.174744 5.102447 4.241747 3.614041 26 H 6.700749 6.335722 5.371249 4.718429 4.240006 27 H 4.719653 4.748596 4.001845 3.036484 2.926650 28 H 7.196892 7.095439 5.944502 4.696434 3.844713 29 H 8.643370 8.261662 6.959795 5.940255 4.933763 30 H 10.550547 9.929031 8.662488 8.015847 7.107075 31 H 10.242736 9.800364 8.526696 7.640798 6.694705 32 H 9.711583 9.058944 7.709995 7.012130 6.003793 33 O 6.028377 6.150424 5.248496 4.010074 3.517337 34 H 5.542510 5.799693 5.075081 3.906216 3.657374 16 17 18 19 20 16 H 0.000000 17 N 2.660040 0.000000 18 O 3.898818 1.246202 0.000000 19 O 2.422909 1.246121 2.177642 0.000000 20 H 4.292513 2.664291 2.426673 3.903430 0.000000 21 H 4.945711 4.567752 4.757646 5.654682 2.455471 22 H 5.517840 6.162379 6.676889 7.013201 4.629139 23 H 6.254425 7.663585 8.419852 8.257876 6.663572 24 C 4.722052 6.530006 7.492265 6.800276 6.403667 25 C 5.234649 7.237002 8.265960 7.307679 7.466414 26 H 5.449946 7.271240 8.259575 7.294238 7.608416 27 H 4.542502 5.959567 6.816746 6.360260 5.619897 28 H 6.207541 8.369597 9.391632 8.575379 8.220046 29 H 6.920289 9.370397 10.507093 9.312135 9.705738 30 H 8.356727 10.753891 11.911964 10.429690 11.563853 31 H 8.392652 10.806505 11.945776 10.647734 11.276740 32 H 7.382290 9.930667 11.130007 9.607788 10.768843 33 O 5.734508 7.461745 8.335844 7.869374 6.960221 34 H 5.670415 7.105796 7.882006 7.620294 6.400453 21 22 23 24 25 21 H 0.000000 22 H 2.324391 0.000000 23 H 4.544779 2.306717 0.000000 24 C 5.140160 4.032267 3.233754 0.000000 25 C 6.433519 5.416421 4.416749 1.385036 0.000000 26 H 6.793459 6.062770 5.306918 2.151103 1.083457 27 H 4.409705 3.667496 3.471950 1.082827 2.131829 28 H 6.617041 4.707805 2.795202 3.369004 3.852044 29 H 8.406926 6.747176 4.886217 3.858355 3.399332 30 H 10.699813 9.473627 7.905244 5.626707 4.360570 31 H 10.079008 8.543842 6.703598 5.035351 4.019506 32 H 9.879805 8.567096 6.969613 5.039882 4.025387 33 O 5.279602 3.414700 2.322141 4.207977 5.201907 34 H 4.702825 2.974596 2.556488 4.675026 5.800590 26 27 28 29 30 26 H 0.000000 27 H 2.464102 0.000000 28 H 4.935476 4.268244 0.000000 29 H 4.292050 4.941045 2.462189 0.000000 30 H 4.430490 6.492132 5.971057 3.625499 0.000000 31 H 4.451019 6.017451 4.687710 2.346007 1.780276 32 H 4.462490 6.028519 4.679718 2.337482 1.780119 33 O 6.214369 4.696022 2.256010 4.648016 8.060037 34 H 6.754532 4.971462 3.199849 5.578179 8.920610 31 32 33 34 31 H 0.000000 32 H 1.785987 0.000000 33 O 6.906165 6.701348 0.000000 34 H 7.817917 7.578169 0.964743 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.597522 -2.209929 0.405601 2 8 0 4.451011 -2.140958 -0.442235 3 6 0 3.633698 -1.052447 -0.338853 4 6 0 3.832714 0.007371 0.547644 5 6 0 2.934003 1.070731 0.567182 6 6 0 1.818153 1.107528 -0.272511 7 6 0 0.932134 2.295301 -0.344363 8 6 0 -0.418158 2.299420 -0.635664 9 6 0 -1.410830 1.304542 -0.379293 10 6 0 -2.721790 1.493421 -0.902145 11 6 0 -3.735154 0.593010 -0.683731 12 6 0 -3.488724 -0.551598 0.090658 13 6 0 -2.217506 -0.759485 0.649329 14 6 0 -1.209309 0.145545 0.422091 15 1 0 -0.246781 -0.020549 0.882942 16 1 0 -2.046908 -1.629032 1.267916 17 7 0 -4.529150 -1.491639 0.321655 18 8 0 -5.663530 -1.266337 -0.142501 19 8 0 -4.282283 -2.518979 0.982296 20 1 0 -4.719003 0.753130 -1.100814 21 1 0 -2.919862 2.375951 -1.499416 22 1 0 -0.810170 3.232067 -1.031379 23 1 0 1.453024 3.211607 -0.585871 24 6 0 1.644013 0.035335 -1.162055 25 6 0 2.531313 -1.027559 -1.197784 26 1 0 2.387616 -1.846261 -1.892735 27 1 0 0.805568 0.042350 -1.847238 28 1 0 3.071224 1.883557 1.266388 29 1 0 4.674948 0.015733 1.225403 30 1 0 6.095815 -3.143519 0.155586 31 1 0 6.276239 -1.373608 0.220740 32 1 0 5.309042 -2.221879 1.459577 33 8 0 1.207247 3.071141 1.718950 34 1 0 0.341272 3.495880 1.698604 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5520164 0.1550642 0.1315059 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1419.5396446524 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.01D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.36D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000565 -0.000244 0.000321 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 21003948. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2123. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1814 746. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 7.73D-15 for 2346 2275. Error on total polarization charges = 0.02545 SCF Done: E(RB3LYP) = -935.941680720 A.U. after 12 cycles NFock= 12 Conv=0.61D-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 0.000007134 -0.000005387 0.000002846 2 8 -0.000005065 -0.000002428 -0.000007471 3 6 0.000007336 0.000015906 -0.000011411 4 6 0.000009460 0.000003654 -0.000064644 5 6 0.000037658 -0.000115633 -0.000112114 6 6 -0.000435305 0.000763827 0.000351152 7 6 0.000177678 -0.000631401 -0.000253430 8 6 0.000104051 0.000194808 -0.000146689 9 6 0.000177685 -0.000138723 0.000108505 10 6 -0.000081443 -0.000036425 0.000045600 11 6 0.000096984 0.000098208 -0.000075515 12 6 -0.000054525 -0.000009117 0.000066293 13 6 -0.000052926 -0.000119769 0.000006996 14 6 0.000123082 -0.000018340 -0.000028195 15 1 -0.000038919 -0.000072330 0.000032628 16 1 0.000022093 0.000029589 -0.000013036 17 7 0.000041124 -0.000006663 -0.000046350 18 8 -0.000081974 -0.000090470 0.000045493 19 8 0.000065584 0.000100748 -0.000028040 20 1 -0.000014312 -0.000020585 0.000005113 21 1 -0.000004532 -0.000010182 0.000000956 22 1 0.000016921 0.000080423 -0.000025790 23 1 0.000085422 -0.000106892 0.000070493 24 6 0.000024464 0.000000857 0.000003432 25 6 0.000012640 0.000002595 -0.000036125 26 1 0.000008950 -0.000000374 -0.000022546 27 1 -0.000026653 0.000000990 0.000049512 28 1 -0.000149438 -0.000055393 0.000108877 29 1 -0.000009739 0.000002268 0.000021956 30 1 -0.000000121 0.000003086 0.000004193 31 1 0.000002649 0.000006620 -0.000000138 32 1 -0.000000414 0.000002302 -0.000002957 33 8 -0.000043461 0.000123881 -0.000203475 34 1 -0.000022087 0.000010352 0.000153883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000763827 RMS 0.000134148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000855065 RMS 0.000129363 Search for a saddle point. Step number 73 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 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 0 0 0 0 0 0 Eigenvalues --- -0.01318 0.00141 0.00250 0.00340 0.00639 Eigenvalues --- 0.00848 0.01235 0.01277 0.01525 0.01661 Eigenvalues --- 0.01744 0.01777 0.01811 0.01876 0.02005 Eigenvalues --- 0.02092 0.02190 0.02284 0.02330 0.02446 Eigenvalues --- 0.02535 0.02606 0.02677 0.02820 0.02882 Eigenvalues --- 0.03052 0.03253 0.03749 0.04151 0.06103 Eigenvalues --- 0.08520 0.08557 0.09699 0.10859 0.10906 Eigenvalues --- 0.11028 0.11250 0.11333 0.11561 0.11801 Eigenvalues --- 0.12126 0.12425 0.12574 0.12758 0.14630 Eigenvalues --- 0.17328 0.17571 0.17665 0.18272 0.18487 Eigenvalues --- 0.18901 0.19128 0.19733 0.19984 0.21880 Eigenvalues --- 0.21985 0.23254 0.24860 0.25562 0.27283 Eigenvalues --- 0.28065 0.31625 0.32106 0.32420 0.32882 Eigenvalues --- 0.33072 0.33825 0.34172 0.34740 0.35182 Eigenvalues --- 0.35330 0.35479 0.35519 0.35592 0.35868 Eigenvalues --- 0.36165 0.36523 0.36603 0.37175 0.38668 Eigenvalues --- 0.39389 0.40346 0.40766 0.42812 0.43695 Eigenvalues --- 0.44109 0.44544 0.45921 0.46128 0.48494 Eigenvalues --- 0.48566 0.51845 0.51879 0.52132 0.64429 Eigenvalues --- 1.57196 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D32 D36 1 -0.79203 -0.22182 0.18669 0.15845 0.15361 D41 D26 D27 D35 D33 1 -0.14652 0.14542 -0.13435 -0.13237 0.12903 RFO step: Lambda0=1.423637937D-08 Lambda=-5.53997867D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00398678 RMS(Int)= 0.00002188 Iteration 2 RMS(Cart)= 0.00002434 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69779 -0.00001 0.00000 -0.00000 -0.00000 2.69779 R2 2.05485 -0.00000 0.00000 0.00000 0.00000 2.05485 R3 2.06514 0.00000 0.00000 -0.00004 -0.00004 2.06510 R4 2.06511 0.00000 0.00000 0.00004 0.00004 2.06514 R5 2.57970 0.00000 0.00000 0.00000 0.00000 2.57970 R6 2.63798 -0.00004 0.00000 -0.00003 -0.00003 2.63795 R7 2.64132 -0.00004 0.00000 0.00000 0.00000 2.64132 R8 2.63127 0.00002 0.00000 0.00005 0.00005 2.63132 R9 2.04299 0.00000 0.00000 0.00000 0.00000 2.04299 R10 2.63991 0.00001 0.00000 0.00000 0.00000 2.63991 R11 2.04266 -0.00009 0.00000 -0.00003 -0.00003 2.04262 R12 2.80355 0.00019 0.00000 0.00007 0.00007 2.80362 R13 2.65317 0.00002 0.00000 0.00006 0.00006 2.65323 R14 2.61040 0.00028 0.00000 -0.00025 -0.00025 2.61015 R15 2.04341 -0.00004 0.00000 0.00004 0.00004 2.04345 R16 4.19795 0.00004 0.00000 0.00196 0.00196 4.19991 R17 2.69967 0.00014 0.00000 -0.00001 -0.00001 2.69966 R18 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R19 2.69090 -0.00001 0.00000 -0.00008 -0.00008 2.69081 R20 2.68986 0.00000 0.00000 -0.00005 -0.00005 2.68981 R21 2.59475 0.00001 0.00000 0.00002 0.00002 2.59477 R22 2.04826 -0.00000 0.00000 -0.00000 -0.00000 2.04826 R23 2.65272 -0.00004 0.00000 -0.00005 -0.00005 2.65267 R24 2.04191 0.00000 0.00000 -0.00000 -0.00000 2.04191 R25 2.65325 -0.00003 0.00000 -0.00002 -0.00002 2.65323 R26 2.68549 0.00003 0.00000 0.00013 0.00013 2.68561 R27 2.59600 0.00003 0.00000 0.00004 0.00004 2.59604 R28 2.04218 0.00000 0.00000 0.00000 0.00000 2.04219 R29 2.04093 -0.00002 0.00000 0.00001 0.00001 2.04094 R30 2.35498 -0.00001 0.00000 -0.00006 -0.00006 2.35492 R31 2.35483 -0.00001 0.00000 -0.00006 -0.00006 2.35477 R32 4.38821 0.00010 0.00000 0.00292 0.00292 4.39114 R33 2.61734 -0.00000 0.00000 -0.00004 -0.00004 2.61730 R34 2.04625 -0.00000 0.00000 0.00001 0.00001 2.04625 R35 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R36 1.82310 -0.00000 0.00000 0.00003 0.00003 1.82313 A1 1.84726 -0.00000 0.00000 -0.00000 -0.00000 1.84725 A2 1.94051 0.00000 0.00000 -0.00004 -0.00004 1.94047 A3 1.94047 0.00000 0.00000 0.00003 0.00003 1.94050 A4 1.91086 -0.00000 0.00000 0.00006 0.00006 1.91092 A5 1.91064 -0.00000 0.00000 -0.00005 -0.00005 1.91058 A6 1.91290 -0.00000 0.00000 0.00001 0.00001 1.91290 A7 2.06505 -0.00000 0.00000 -0.00001 -0.00001 2.06503 A8 2.17500 0.00002 0.00000 0.00003 0.00003 2.17503 A9 2.02624 0.00001 0.00000 0.00000 -0.00000 2.02624 A10 2.08194 -0.00003 0.00000 -0.00002 -0.00003 2.08191 A11 2.09057 0.00001 0.00000 0.00004 0.00004 2.09061 A12 2.11187 -0.00001 0.00000 -0.00003 -0.00003 2.11184 A13 2.08074 -0.00000 0.00000 -0.00001 -0.00001 2.08072 A14 2.12613 0.00005 0.00000 -0.00001 -0.00001 2.12612 A15 2.09602 -0.00010 0.00000 -0.00009 -0.00009 2.09593 A16 2.06054 0.00005 0.00000 0.00012 0.00012 2.06066 A17 2.12614 0.00038 0.00000 0.00046 0.00046 2.12660 A18 2.04855 -0.00011 0.00000 -0.00005 -0.00005 2.04850 A19 2.10209 -0.00026 0.00000 -0.00042 -0.00042 2.10167 A20 2.20979 0.00066 0.00000 0.00010 0.00010 2.20988 A21 1.98402 -0.00024 0.00000 -0.00008 -0.00008 1.98394 A22 1.73216 -0.00032 0.00000 -0.00073 -0.00073 1.73144 A23 2.00562 -0.00038 0.00000 -0.00003 -0.00003 2.00560 A24 1.89218 0.00003 0.00000 0.00024 0.00024 1.89243 A25 2.26439 0.00086 0.00000 -0.00019 -0.00019 2.26420 A26 2.01764 -0.00045 0.00000 0.00004 0.00004 2.01769 A27 1.99600 -0.00039 0.00000 0.00016 0.00016 1.99616 A28 2.07310 -0.00019 0.00000 0.00004 0.00004 2.07314 A29 2.17693 0.00024 0.00000 -0.00013 -0.00013 2.17680 A30 2.03205 -0.00005 0.00000 0.00011 0.00011 2.03216 A31 2.13420 0.00004 0.00000 -0.00004 -0.00004 2.13416 A32 2.06982 -0.00002 0.00000 0.00002 0.00002 2.06984 A33 2.07913 -0.00002 0.00000 0.00002 0.00002 2.07915 A34 2.08620 -0.00000 0.00000 -0.00005 -0.00005 2.08616 A35 2.10995 0.00000 0.00000 0.00002 0.00002 2.10997 A36 2.08703 0.00000 0.00000 0.00003 0.00003 2.08705 A37 2.09345 0.00000 0.00000 0.00008 0.00008 2.09352 A38 2.09499 -0.00000 0.00000 -0.00007 -0.00007 2.09492 A39 2.09468 0.00000 0.00000 -0.00000 -0.00000 2.09468 A40 2.09568 -0.00001 0.00000 -0.00002 -0.00002 2.09566 A41 2.08269 0.00000 0.00000 0.00000 0.00000 2.08269 A42 2.10473 0.00000 0.00000 0.00003 0.00003 2.10476 A43 2.12428 0.00003 0.00000 -0.00008 -0.00008 2.12419 A44 2.08476 -0.00002 0.00000 0.00005 0.00005 2.08481 A45 2.07392 -0.00001 0.00000 0.00005 0.00005 2.07397 A46 2.07865 -0.00001 0.00000 -0.00004 -0.00004 2.07860 A47 2.07886 -0.00001 0.00000 -0.00000 -0.00000 2.07886 A48 2.12568 0.00001 0.00000 0.00005 0.00005 2.12572 A49 2.12109 0.00007 0.00000 0.00005 0.00005 2.12114 A50 2.08519 -0.00003 0.00000 -0.00005 -0.00005 2.08514 A51 2.07681 -0.00004 0.00000 -0.00001 -0.00001 2.07680 A52 2.09795 0.00001 0.00000 -0.00000 -0.00000 2.09795 A53 2.07752 -0.00000 0.00000 0.00001 0.00001 2.07753 A54 2.10769 -0.00000 0.00000 -0.00001 -0.00001 2.10768 A55 1.59381 -0.00005 0.00000 -0.00021 -0.00021 1.59359 A56 1.61826 -0.00011 0.00000 -0.00764 -0.00764 1.61062 D1 -3.13950 0.00001 0.00000 0.00977 0.00977 -3.12973 D2 -1.06601 0.00001 0.00000 0.00982 0.00982 -1.05619 D3 1.07048 0.00001 0.00000 0.00982 0.00982 1.08030 D4 -0.00571 0.00002 0.00000 -0.01010 -0.01010 -0.01582 D5 3.13301 0.00000 0.00000 -0.00916 -0.00916 3.12385 D6 3.14031 0.00001 0.00000 0.00069 0.00069 3.14101 D7 -0.00497 0.00002 0.00000 0.00048 0.00048 -0.00450 D8 0.00168 0.00002 0.00000 -0.00028 -0.00028 0.00139 D9 3.13957 0.00004 0.00000 -0.00050 -0.00050 3.13908 D10 3.13832 0.00000 0.00000 -0.00070 -0.00070 3.13762 D11 -0.01048 0.00001 0.00000 -0.00094 -0.00094 -0.01142 D12 -0.00598 -0.00001 0.00000 0.00019 0.00019 -0.00579 D13 3.12841 -0.00000 0.00000 -0.00004 -0.00004 3.12836 D14 0.01090 0.00000 0.00000 0.00007 0.00007 0.01097 D15 3.11834 0.00005 0.00000 0.00052 0.00052 3.11885 D16 -3.12706 -0.00001 0.00000 0.00028 0.00028 -3.12678 D17 -0.01963 0.00003 0.00000 0.00073 0.00073 -0.01890 D18 -3.03902 -0.00008 0.00000 0.00037 0.00037 -3.03865 D19 -0.01842 -0.00004 0.00000 0.00023 0.00023 -0.01820 D20 0.13606 -0.00012 0.00000 -0.00006 -0.00006 0.13600 D21 -3.12653 -0.00008 0.00000 -0.00020 -0.00020 -3.12673 D22 -2.62538 -0.00009 0.00000 0.00153 0.00153 -2.62385 D23 0.96999 -0.00006 0.00000 0.00157 0.00157 0.97156 D24 -0.50814 0.00007 0.00000 0.00122 0.00122 -0.50691 D25 0.64087 -0.00015 0.00000 0.00165 0.00165 0.64251 D26 -2.04695 -0.00012 0.00000 0.00169 0.00169 -2.04526 D27 2.75811 0.00001 0.00000 0.00134 0.00134 2.75945 D28 0.01398 0.00005 0.00000 -0.00032 -0.00032 0.01366 D29 -3.11249 0.00001 0.00000 -0.00008 -0.00008 -3.11256 D30 3.03632 0.00014 0.00000 -0.00040 -0.00040 3.03593 D31 -0.09014 0.00010 0.00000 -0.00015 -0.00015 -0.09029 D32 0.53008 -0.00008 0.00000 -0.00010 -0.00010 0.52998 D33 -2.72784 -0.00001 0.00000 0.00001 0.00001 -2.72783 D34 -3.07008 -0.00007 0.00000 -0.00016 -0.00016 -3.07023 D35 -0.04481 -0.00001 0.00000 -0.00004 -0.00004 -0.04485 D36 -1.51683 -0.00014 0.00000 0.00065 0.00065 -1.51618 D37 1.50845 -0.00007 0.00000 0.00076 0.00076 1.50920 D38 -2.68550 -0.00036 0.00000 -0.01612 -0.01612 -2.70161 D39 -0.35177 0.00024 0.00000 -0.01632 -0.01632 -0.36809 D40 -3.03262 0.00008 0.00000 -0.00103 -0.00103 -3.03365 D41 0.16141 0.00007 0.00000 -0.00156 -0.00156 0.15985 D42 0.22412 0.00002 0.00000 -0.00113 -0.00113 0.22299 D43 -2.86504 0.00001 0.00000 -0.00166 -0.00166 -2.86670 D44 -3.12520 0.00000 0.00000 -0.00083 -0.00083 -3.12603 D45 0.02527 -0.00000 0.00000 -0.00077 -0.00077 0.02450 D46 -0.03173 0.00003 0.00000 -0.00035 -0.00035 -0.03208 D47 3.11874 0.00002 0.00000 -0.00029 -0.00029 3.11845 D48 3.11879 -0.00002 0.00000 0.00062 0.00062 3.11942 D49 0.00031 -0.00004 0.00000 -0.00003 -0.00003 0.00028 D50 0.02852 -0.00004 0.00000 0.00011 0.00011 0.02863 D51 -3.08996 -0.00005 0.00000 -0.00054 -0.00054 -3.09051 D52 0.01103 -0.00000 0.00000 0.00033 0.00033 0.01136 D53 -3.12927 -0.00000 0.00000 0.00010 0.00010 -3.12918 D54 -3.13949 0.00000 0.00000 0.00027 0.00027 -3.13922 D55 0.00339 0.00000 0.00000 0.00003 0.00003 0.00342 D56 0.01425 -0.00001 0.00000 -0.00007 -0.00007 0.01418 D57 -3.13978 -0.00002 0.00000 0.00025 0.00025 -3.13953 D58 -3.12862 -0.00001 0.00000 0.00017 0.00017 -3.12845 D59 0.00054 -0.00002 0.00000 0.00049 0.00048 0.00103 D60 -0.01727 0.00000 0.00000 -0.00017 -0.00017 -0.01744 D61 3.11022 -0.00001 0.00000 0.00041 0.00041 3.11063 D62 3.13675 0.00001 0.00000 -0.00048 -0.00048 3.13627 D63 -0.01894 0.00000 0.00000 0.00009 0.00009 -0.01885 D64 -0.03187 0.00014 0.00000 0.00295 0.00295 -0.02892 D65 3.10922 0.00013 0.00000 0.00291 0.00291 3.11213 D66 3.09728 0.00013 0.00000 0.00327 0.00327 3.10055 D67 -0.04481 0.00012 0.00000 0.00323 0.00323 -0.04158 D68 -0.00493 0.00002 0.00000 0.00014 0.00014 -0.00479 D69 3.11369 0.00003 0.00000 0.00079 0.00079 3.11448 D70 -3.13225 0.00003 0.00000 -0.00044 -0.00044 -3.13269 D71 -0.01362 0.00004 0.00000 0.00020 0.00020 -0.01342 D72 1.52925 0.00011 0.00000 0.01426 0.01426 1.54351 D73 -0.00207 -0.00003 0.00000 0.00012 0.00012 -0.00195 D74 -3.13633 -0.00004 0.00000 0.00036 0.00036 -3.13597 D75 3.12447 0.00001 0.00000 -0.00013 -0.00013 3.12434 D76 -0.00979 0.00000 0.00000 0.00011 0.00011 -0.00968 Item Value Threshold Converged? Maximum Force 0.000855 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.026117 0.001800 NO RMS Displacement 0.003987 0.001200 NO Predicted change in Energy=-2.762857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159482 0.291491 0.989161 2 8 0 -0.235996 -0.708744 1.419012 3 6 0 0.961504 -0.305380 1.935576 4 6 0 1.363420 1.025610 2.060391 5 6 0 2.610268 1.323531 2.603977 6 6 0 3.489619 0.321976 3.022535 7 6 0 4.761387 0.637509 3.718345 8 6 0 5.926872 -0.102769 3.680457 9 6 0 6.449245 -0.930789 2.640071 10 6 0 7.618726 -1.700830 2.898709 11 6 0 8.191800 -2.506454 1.945853 12 6 0 7.623985 -2.573181 0.663825 13 6 0 6.488243 -1.805900 0.359422 14 6 0 5.920111 -1.005791 1.320819 15 1 0 5.062212 -0.404728 1.057805 16 1 0 6.076478 -1.842888 -0.639051 17 7 0 8.206899 -3.405448 -0.329781 18 8 0 9.240318 -4.045112 -0.054433 19 8 0 7.670502 -3.476170 -1.452288 20 1 0 9.073042 -3.090191 2.169948 21 1 0 8.063834 -1.652514 3.885809 22 1 0 6.598030 0.034801 4.523497 23 1 0 4.631980 1.238104 4.608207 24 6 0 3.059911 -1.008645 2.895678 25 6 0 1.820852 -1.321921 2.361960 26 1 0 1.499736 -2.353007 2.274644 27 1 0 3.703368 -1.810864 3.234692 28 1 0 2.935152 2.351387 2.683532 29 1 0 0.721823 1.833610 1.737468 30 1 0 -2.034173 -0.246285 0.631240 31 1 0 -1.446731 0.945309 1.816344 32 1 0 -0.742384 0.890734 0.176015 33 8 0 5.167551 2.633348 2.828885 34 1 0 6.114225 2.535694 2.987097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427609 0.000000 3 C 2.398028 1.365118 0.000000 4 C 2.837517 2.444889 1.395941 0.000000 5 C 4.228919 3.692628 2.412163 1.392434 0.000000 6 C 5.074414 4.184958 2.822484 2.437528 1.396983 7 C 6.528772 5.663318 4.301908 3.800738 2.517887 8 C 7.590450 6.592593 5.266929 4.972217 3.767360 9 C 7.881130 6.799466 5.568011 5.479885 4.452079 10 C 9.201774 8.054216 6.869753 6.874962 5.858180 11 C 9.807662 8.633485 7.557910 7.688652 6.801133 12 C 9.244539 8.113306 7.151848 7.355024 6.639723 13 C 7.955081 6.895061 5.939753 6.097094 5.465350 14 C 7.205107 6.164051 5.045422 5.043509 4.245856 15 H 6.260903 5.319201 4.194777 4.090490 3.374842 16 H 7.717887 6.735669 5.929216 6.142328 5.705967 17 N 10.155593 9.033990 8.199879 8.495905 7.892557 18 O 11.315965 10.153961 9.299704 9.603657 8.935717 19 O 9.905784 8.855265 8.157339 8.507891 8.068233 20 H 10.841336 9.638121 8.579460 8.740142 7.838161 21 H 9.860998 8.709935 7.487407 7.443121 6.343605 22 H 8.528564 7.542851 6.211560 5.869389 4.609515 23 H 6.894534 6.136642 4.795591 4.149699 2.848079 24 C 4.809203 3.624015 2.412403 2.777405 2.392972 25 C 3.656510 2.344304 1.397726 2.410620 2.771311 26 H 3.964501 2.539384 2.144163 3.388147 3.854695 27 H 5.754096 4.475484 3.387034 3.860042 3.378920 28 H 4.886726 4.584713 3.393101 2.148564 1.080910 29 H 2.545074 2.735396 2.161474 1.081106 2.139450 30 H 1.087380 2.016902 3.267854 3.899209 5.284586 31 H 1.092805 2.087976 2.716254 2.821872 4.150019 32 H 1.092827 2.088013 2.725799 2.829042 4.162041 33 O 6.992870 6.508121 5.208162 4.200811 2.881996 34 H 7.869880 7.301409 5.977284 5.070432 3.727443 6 7 8 9 10 6 C 0.000000 7 C 1.483613 0.000000 8 C 2.559975 1.381232 0.000000 9 C 3.236524 2.543835 1.428599 0.000000 10 C 4.599631 3.782065 2.455056 1.423918 0.000000 11 C 5.591938 4.979354 3.730476 2.449726 1.373091 12 C 5.571215 5.275708 4.252435 2.825423 2.399110 13 C 4.540019 4.498294 3.774264 2.443093 2.781549 14 C 3.250553 3.129090 2.526536 1.423388 2.420353 15 H 2.619411 2.873191 2.777971 2.168909 3.406548 16 H 4.978523 5.183506 4.659243 3.423963 3.861923 17 N 6.883637 6.678651 5.673467 4.246564 3.697948 18 O 7.849187 7.498108 6.361635 4.974882 4.104421 19 O 7.206229 7.219470 6.384759 4.971703 4.699541 20 H 6.598818 5.906238 4.593986 3.430501 2.139264 21 H 5.056412 4.022239 2.647732 2.163249 1.083892 22 H 3.463752 2.093987 1.086322 2.121744 2.587310 23 H 2.158387 1.081348 2.082163 3.446753 4.525523 24 C 1.404028 2.506318 3.107404 3.399851 4.611065 25 C 2.433832 3.784956 4.481536 4.653209 5.834981 26 H 3.416798 4.654657 5.161339 5.162740 6.185211 27 H 2.153998 2.710692 2.839060 2.944138 3.931287 28 H 2.130930 2.709862 3.995889 4.808682 6.196985 29 H 3.405456 4.655385 5.883648 6.423392 7.836327 30 H 6.045948 7.516046 8.526228 8.744846 10.021755 31 H 5.119667 6.500237 7.677461 8.157494 9.505581 32 H 5.131862 6.550093 7.599154 7.817228 9.167193 33 O 2.862760 2.222494 2.964470 3.792290 4.979782 34 H 3.433709 2.442949 2.734472 3.499882 4.496607 11 12 13 14 15 11 C 0.000000 12 C 1.403731 0.000000 13 C 2.430976 1.404028 0.000000 14 C 2.793426 2.406562 1.373766 0.000000 15 H 3.873009 3.379363 2.117684 1.080020 0.000000 16 H 3.405383 2.150719 1.080678 2.136884 2.444660 17 N 2.446820 1.421165 2.446903 3.703004 4.562760 18 O 2.732765 2.301088 3.572012 4.706652 5.652083 19 O 3.572039 2.301193 2.733099 4.105699 4.747368 20 H 1.080534 2.153013 3.407138 3.873850 4.953314 21 H 2.123445 3.379686 3.865414 3.404846 4.308632 22 H 3.955039 4.769825 4.554093 3.435048 3.816143 23 H 5.812242 6.247890 5.546516 4.183451 3.935651 24 C 5.429722 5.315987 4.338395 3.265108 2.784188 25 C 6.493476 6.174599 5.101855 4.241206 3.612267 26 H 6.701893 6.336375 5.371462 4.718526 4.238835 27 H 4.721331 4.749918 4.002840 3.037268 2.926177 28 H 7.195494 7.093359 5.942136 4.694423 3.842335 29 H 8.641767 8.259078 6.956769 5.937844 4.930626 30 H 10.554956 9.934562 8.668209 8.020162 7.110959 31 H 10.238785 9.797243 8.523825 7.636930 6.690614 32 H 9.720743 9.068230 7.719290 7.021127 6.012413 33 O 6.028548 6.150569 5.248752 4.010479 3.518199 34 H 5.551916 5.811848 5.088616 3.918709 3.670829 16 17 18 19 20 16 H 0.000000 17 N 2.660063 0.000000 18 O 3.898904 1.246170 0.000000 19 O 2.422782 1.246092 2.177617 0.000000 20 H 4.292508 2.664251 2.426464 3.903420 0.000000 21 H 4.945724 4.567762 4.757536 5.654707 2.455523 22 H 5.518119 6.162637 6.677187 7.013353 4.629304 23 H 6.254023 7.663312 8.419582 8.257517 6.663502 24 C 4.721223 6.529911 7.491377 6.800811 6.404472 25 C 5.233338 7.236584 8.264575 7.308056 7.467121 26 H 5.449441 7.271637 8.258598 7.295880 7.609820 27 H 4.542968 5.960701 6.816746 6.362325 5.621721 28 H 6.204791 8.367349 9.389717 8.572570 8.218773 29 H 6.916416 9.367370 10.504049 9.308729 9.704314 30 H 8.363339 10.760271 11.917021 10.438101 11.568303 31 H 8.390572 10.804051 11.942242 10.646942 11.272795 32 H 7.391475 9.939954 11.138672 9.617581 10.778038 33 O 5.734930 7.462029 8.336833 7.868889 6.960312 34 H 5.685276 7.118858 7.894959 7.633653 6.408815 21 22 23 24 25 21 H 0.000000 22 H 2.324277 0.000000 23 H 4.544794 2.306613 0.000000 24 C 5.141418 4.031980 3.232961 0.000000 25 C 6.434767 5.416121 4.416083 1.385013 0.000000 26 H 6.795140 6.062308 5.305897 2.151078 1.083457 27 H 4.411654 3.666956 3.470600 1.082831 2.131805 28 H 6.616651 4.708366 2.796962 3.369034 3.852046 29 H 8.406757 6.747406 4.887239 3.858305 3.399298 30 H 10.702310 9.473310 7.902991 5.626594 4.360459 31 H 10.073839 8.536737 6.695592 5.029187 4.014365 32 H 9.888385 8.574083 6.974868 5.045954 4.030431 33 O 5.279598 3.416200 2.323689 4.208411 5.202169 34 H 4.706352 2.974736 2.551232 4.679694 5.805604 26 27 28 29 30 26 H 0.000000 27 H 2.464063 0.000000 28 H 4.935477 4.268286 0.000000 29 H 4.292023 4.941000 2.462104 0.000000 30 H 4.430301 6.491937 5.971096 3.625633 0.000000 31 H 4.446413 6.010967 4.682944 2.344766 1.780297 32 H 4.466900 6.034803 4.684594 2.339028 1.780101 33 O 6.214804 4.696757 2.254825 4.647071 8.061436 34 H 6.760214 4.976555 3.198847 5.579650 8.926693 31 32 33 34 31 H 0.000000 32 H 1.785991 0.000000 33 O 6.900974 6.708335 0.000000 34 H 7.814604 7.590860 0.964758 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.601209 -2.206593 0.401506 2 8 0 4.449408 -2.142517 -0.439514 3 6 0 3.632687 -1.053457 -0.337232 4 6 0 3.830837 0.005928 0.549950 5 6 0 2.932387 1.069554 0.568824 6 6 0 1.817562 1.106985 -0.272202 7 6 0 0.931810 2.294918 -0.345470 8 6 0 -0.418312 2.299172 -0.636937 9 6 0 -1.411132 1.304688 -0.379632 10 6 0 -2.722350 1.493789 -0.901636 11 6 0 -3.735548 0.593219 -0.683041 12 6 0 -3.488659 -0.551488 0.091007 13 6 0 -2.217215 -0.759439 0.649110 14 6 0 -1.209100 0.145611 0.421466 15 1 0 -0.246125 -0.020861 0.881260 16 1 0 -2.046223 -1.629311 1.267131 17 7 0 -4.528889 -1.491865 0.321928 18 8 0 -5.662544 -1.268200 -0.144700 19 8 0 -4.282483 -2.517773 0.984908 20 1 0 -4.719632 0.753418 -1.099535 21 1 0 -2.920776 2.376560 -1.498432 22 1 0 -0.810004 3.231506 -1.033707 23 1 0 1.453031 3.210806 -0.587940 24 6 0 1.644109 0.034993 -1.162169 25 6 0 2.531207 -1.028061 -1.197310 26 1 0 2.388181 -1.846397 -1.892830 27 1 0 0.806452 0.042454 -1.848316 28 1 0 3.069308 1.882209 1.268260 29 1 0 4.672108 0.013670 1.228915 30 1 0 6.103473 -3.136724 0.146588 31 1 0 6.273894 -1.365905 0.214528 32 1 0 5.318959 -2.222521 1.457135 33 8 0 1.207424 3.071692 1.718541 34 1 0 0.348187 3.509611 1.692152 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5520295 0.1550698 0.1315109 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1419.5404097365 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.01D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.36D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000103 -0.000021 -0.000037 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20988075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2140. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2531 2341. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2140. Iteration 1 A^-1*A deviation from orthogonality is 7.49D-15 for 2296 2273. Error on total polarization charges = 0.02544 SCF Done: E(RB3LYP) = -935.941684685 A.U. after 12 cycles NFock= 12 Conv=0.59D-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 0.000031114 -0.000005477 -0.000050503 2 8 -0.000057591 -0.000001278 0.000109534 3 6 0.000041854 0.000012080 -0.000085033 4 6 0.000005332 -0.000004419 -0.000051522 5 6 0.000027873 -0.000114567 -0.000093454 6 6 -0.000441750 0.000737520 0.000346571 7 6 0.000117563 -0.000639902 -0.000225801 8 6 0.000103058 0.000226968 -0.000138582 9 6 0.000159562 -0.000167592 0.000097163 10 6 -0.000088589 -0.000040203 0.000049488 11 6 0.000097311 0.000099309 -0.000076337 12 6 -0.000058688 -0.000016456 0.000064112 13 6 -0.000049507 -0.000117684 0.000006171 14 6 0.000137806 -0.000037736 -0.000038074 15 1 -0.000011854 -0.000070457 0.000026990 16 1 0.000027097 0.000036432 -0.000013394 17 7 0.000040062 -0.000001159 -0.000047195 18 8 -0.000069307 -0.000080516 0.000034539 19 8 0.000059436 0.000089179 -0.000022876 20 1 -0.000017460 -0.000021364 0.000005311 21 1 -0.000006621 -0.000013345 0.000001767 22 1 0.000032348 0.000093708 -0.000042104 23 1 0.000088753 -0.000075491 0.000059126 24 6 0.000027330 0.000005943 0.000008989 25 6 0.000008682 -0.000001497 -0.000044254 26 1 0.000010652 -0.000001173 -0.000028412 27 1 -0.000026119 0.000000197 0.000050171 28 1 -0.000118918 -0.000050059 0.000106654 29 1 -0.000008701 0.000003787 0.000022327 30 1 0.000006304 0.000003518 -0.000013779 31 1 -0.000011942 -0.000004652 0.000004352 32 1 0.000006859 0.000015727 0.000010600 33 8 -0.000039320 0.000140691 -0.000158364 34 1 -0.000022630 -0.000000033 0.000125819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737520 RMS 0.000132085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000933148 RMS 0.000134477 Search for a saddle point. Step number 74 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 44 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 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 0 0 0 0 0 0 0 Eigenvalues --- -0.01314 0.00085 0.00203 0.00387 0.00658 Eigenvalues --- 0.00912 0.01246 0.01281 0.01525 0.01673 Eigenvalues --- 0.01745 0.01783 0.01811 0.01896 0.02007 Eigenvalues --- 0.02092 0.02189 0.02285 0.02330 0.02449 Eigenvalues --- 0.02534 0.02607 0.02676 0.02821 0.02881 Eigenvalues --- 0.03052 0.03242 0.03748 0.04128 0.06067 Eigenvalues --- 0.08520 0.08557 0.09709 0.10859 0.10906 Eigenvalues --- 0.11023 0.11250 0.11328 0.11561 0.11800 Eigenvalues --- 0.12183 0.12425 0.12571 0.12759 0.14631 Eigenvalues --- 0.17329 0.17571 0.17656 0.18272 0.18479 Eigenvalues --- 0.18911 0.19130 0.19737 0.19986 0.21881 Eigenvalues --- 0.21985 0.23254 0.24860 0.25552 0.27278 Eigenvalues --- 0.28054 0.31626 0.32105 0.32422 0.32882 Eigenvalues --- 0.33073 0.33825 0.34172 0.34740 0.35179 Eigenvalues --- 0.35332 0.35480 0.35520 0.35593 0.35868 Eigenvalues --- 0.36165 0.36523 0.36600 0.37175 0.38671 Eigenvalues --- 0.39385 0.40347 0.40766 0.42817 0.43695 Eigenvalues --- 0.44101 0.44522 0.45896 0.46125 0.48494 Eigenvalues --- 0.48567 0.51845 0.51879 0.52132 0.64429 Eigenvalues --- 1.52834 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D32 D36 1 0.79629 0.23361 -0.18810 -0.15706 -0.15043 D26 D41 D35 D27 D33 1 -0.14387 0.13599 0.13305 0.13218 -0.12647 RFO step: Lambda0=1.756080549D-07 Lambda=-9.06768307D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00623813 RMS(Int)= 0.00011153 Iteration 2 RMS(Cart)= 0.00011066 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69779 -0.00001 0.00000 -0.00005 -0.00005 2.69774 R2 2.05485 -0.00000 0.00000 -0.00002 -0.00002 2.05483 R3 2.06510 0.00000 0.00000 0.00001 0.00001 2.06511 R4 2.06514 0.00000 0.00000 0.00001 0.00001 2.06516 R5 2.57970 0.00000 0.00000 -0.00006 -0.00006 2.57964 R6 2.63795 -0.00003 0.00000 0.00000 0.00000 2.63795 R7 2.64132 -0.00003 0.00000 0.00006 0.00006 2.64138 R8 2.63132 0.00002 0.00000 -0.00000 -0.00000 2.63131 R9 2.04299 0.00000 0.00000 -0.00002 -0.00002 2.04297 R10 2.63991 -0.00002 0.00000 -0.00005 -0.00005 2.63987 R11 2.04262 -0.00008 0.00000 0.00003 0.00003 2.04266 R12 2.80362 0.00017 0.00000 -0.00013 -0.00013 2.80349 R13 2.65323 0.00002 0.00000 0.00006 0.00006 2.65328 R14 2.61015 0.00031 0.00000 0.00046 0.00046 2.61061 R15 2.04345 -0.00003 0.00000 0.00019 0.00019 2.04364 R16 4.19991 0.00006 0.00000 -0.00378 -0.00378 4.19613 R17 2.69966 0.00020 0.00000 -0.00025 -0.00025 2.69941 R18 2.05285 -0.00000 0.00000 0.00001 0.00001 2.05286 R19 2.69081 -0.00001 0.00000 0.00024 0.00024 2.69105 R20 2.68981 0.00001 0.00000 0.00020 0.00020 2.69001 R21 2.59477 0.00002 0.00000 -0.00010 -0.00010 2.59466 R22 2.04826 -0.00000 0.00000 0.00000 0.00000 2.04826 R23 2.65267 -0.00004 0.00000 0.00014 0.00014 2.65281 R24 2.04191 -0.00000 0.00000 -0.00000 -0.00000 2.04191 R25 2.65323 -0.00004 0.00000 0.00006 0.00006 2.65329 R26 2.68561 0.00003 0.00000 -0.00032 -0.00032 2.68529 R27 2.59604 0.00003 0.00000 -0.00008 -0.00008 2.59596 R28 2.04219 0.00000 0.00000 -0.00001 -0.00001 2.04218 R29 2.04094 -0.00004 0.00000 -0.00010 -0.00010 2.04085 R30 2.35492 -0.00001 0.00000 0.00016 0.00016 2.35508 R31 2.35477 -0.00001 0.00000 0.00016 0.00016 2.35493 R32 4.39114 0.00008 0.00000 0.00210 0.00210 4.39323 R33 2.61730 0.00001 0.00000 -0.00003 -0.00003 2.61726 R34 2.04625 0.00000 0.00000 -0.00000 -0.00000 2.04625 R35 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R36 1.82313 -0.00000 0.00000 0.00006 0.00006 1.82319 A1 1.84725 0.00000 0.00000 -0.00004 -0.00004 1.84721 A2 1.94047 0.00000 0.00000 0.00003 0.00003 1.94049 A3 1.94050 0.00000 0.00000 -0.00001 -0.00001 1.94049 A4 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 A5 1.91058 -0.00000 0.00000 0.00003 0.00003 1.91061 A6 1.91290 -0.00000 0.00000 0.00000 0.00000 1.91290 A7 2.06503 -0.00001 0.00000 -0.00001 -0.00001 2.06503 A8 2.17503 0.00001 0.00000 0.00009 0.00009 2.17512 A9 2.02624 0.00001 0.00000 -0.00007 -0.00007 2.02617 A10 2.08191 -0.00003 0.00000 -0.00002 -0.00002 2.08189 A11 2.09061 0.00001 0.00000 -0.00000 -0.00000 2.09061 A12 2.11184 -0.00000 0.00000 0.00007 0.00007 2.11191 A13 2.08072 -0.00001 0.00000 -0.00006 -0.00006 2.08066 A14 2.12612 0.00005 0.00000 0.00003 0.00003 2.12615 A15 2.09593 -0.00007 0.00000 0.00000 0.00000 2.09593 A16 2.06066 0.00002 0.00000 -0.00001 -0.00001 2.06065 A17 2.12660 0.00033 0.00000 -0.00025 -0.00025 2.12635 A18 2.04850 -0.00009 0.00000 -0.00002 -0.00002 2.04847 A19 2.10167 -0.00023 0.00000 0.00026 0.00026 2.10193 A20 2.20988 0.00067 0.00000 0.00044 0.00044 2.21033 A21 1.98394 -0.00024 0.00000 -0.00015 -0.00015 1.98379 A22 1.73144 -0.00031 0.00000 -0.00104 -0.00105 1.73039 A23 2.00560 -0.00038 0.00000 -0.00065 -0.00066 2.00494 A24 1.89243 0.00002 0.00000 -0.00054 -0.00054 1.89189 A25 2.26420 0.00093 0.00000 0.00071 0.00071 2.26490 A26 2.01769 -0.00048 0.00000 -0.00047 -0.00047 2.01722 A27 1.99616 -0.00044 0.00000 -0.00046 -0.00046 1.99570 A28 2.07314 -0.00022 0.00000 -0.00031 -0.00031 2.07283 A29 2.17680 0.00030 0.00000 0.00055 0.00055 2.17735 A30 2.03216 -0.00008 0.00000 -0.00026 -0.00026 2.03190 A31 2.13416 0.00005 0.00000 0.00014 0.00014 2.13430 A32 2.06984 -0.00002 0.00000 -0.00008 -0.00008 2.06976 A33 2.07915 -0.00003 0.00000 -0.00006 -0.00006 2.07909 A34 2.08616 0.00000 0.00000 0.00008 0.00008 2.08624 A35 2.10997 0.00000 0.00000 -0.00003 -0.00003 2.10994 A36 2.08705 -0.00000 0.00000 -0.00006 -0.00006 2.08700 A37 2.09352 -0.00001 0.00000 -0.00019 -0.00019 2.09334 A38 2.09492 0.00001 0.00000 0.00016 0.00016 2.09508 A39 2.09468 0.00000 0.00000 0.00003 0.00003 2.09471 A40 2.09566 -0.00000 0.00000 0.00013 0.00013 2.09579 A41 2.08269 0.00000 0.00000 -0.00002 -0.00002 2.08267 A42 2.10476 0.00000 0.00000 -0.00012 -0.00012 2.10464 A43 2.12419 0.00005 0.00000 0.00011 0.00011 2.12430 A44 2.08481 -0.00002 0.00000 0.00008 0.00008 2.08489 A45 2.07397 -0.00002 0.00000 -0.00019 -0.00019 2.07379 A46 2.07860 0.00000 0.00000 0.00010 0.00010 2.07870 A47 2.07886 -0.00001 0.00000 0.00005 0.00005 2.07890 A48 2.12572 0.00001 0.00000 -0.00014 -0.00014 2.12558 A49 2.12114 0.00006 0.00000 0.00000 0.00000 2.12114 A50 2.08514 -0.00003 0.00000 0.00007 0.00007 2.08521 A51 2.07680 -0.00003 0.00000 -0.00007 -0.00007 2.07673 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09796 A53 2.07753 -0.00000 0.00000 -0.00001 -0.00001 2.07752 A54 2.10768 0.00000 0.00000 0.00001 0.00001 2.10769 A55 1.59359 -0.00005 0.00000 0.00060 0.00061 1.59420 A56 1.61062 -0.00010 0.00000 -0.01811 -0.01811 1.59251 D1 -3.12973 -0.00003 0.00000 -0.00075 -0.00075 -3.13048 D2 -1.05619 -0.00003 0.00000 -0.00076 -0.00076 -1.05695 D3 1.08030 -0.00003 0.00000 -0.00075 -0.00075 1.07955 D4 -0.01582 0.00006 0.00000 0.00092 0.00092 -0.01490 D5 3.12385 0.00004 0.00000 0.00091 0.00091 3.12477 D6 3.14101 0.00001 0.00000 0.00054 0.00054 3.14155 D7 -0.00450 0.00002 0.00000 0.00046 0.00046 -0.00403 D8 0.00139 0.00002 0.00000 0.00055 0.00055 0.00194 D9 3.13908 0.00004 0.00000 0.00047 0.00047 3.13954 D10 3.13762 0.00000 0.00000 -0.00052 -0.00052 3.13710 D11 -0.01142 0.00002 0.00000 -0.00032 -0.00032 -0.01174 D12 -0.00579 -0.00001 0.00000 -0.00053 -0.00053 -0.00632 D13 3.12836 -0.00000 0.00000 -0.00033 -0.00033 3.12803 D14 0.01097 0.00001 0.00000 0.00002 0.00002 0.01099 D15 3.11885 0.00004 0.00000 0.00070 0.00070 3.11956 D16 -3.12678 -0.00001 0.00000 0.00009 0.00009 -3.12669 D17 -0.01890 0.00002 0.00000 0.00078 0.00078 -0.01812 D18 -3.03865 -0.00009 0.00000 -0.00055 -0.00055 -3.03920 D19 -0.01820 -0.00004 0.00000 -0.00058 -0.00058 -0.01877 D20 0.13600 -0.00012 0.00000 -0.00123 -0.00123 0.13477 D21 -3.12673 -0.00007 0.00000 -0.00125 -0.00125 -3.12799 D22 -2.62385 -0.00008 0.00000 -0.00419 -0.00419 -2.62804 D23 0.97156 -0.00006 0.00000 -0.00307 -0.00307 0.96850 D24 -0.50691 0.00008 0.00000 -0.00567 -0.00567 -0.51258 D25 0.64251 -0.00014 0.00000 -0.00414 -0.00414 0.63838 D26 -2.04526 -0.00012 0.00000 -0.00302 -0.00302 -2.04828 D27 2.75945 0.00002 0.00000 -0.00562 -0.00562 2.75383 D28 0.01366 0.00005 0.00000 0.00060 0.00060 0.01425 D29 -3.11256 0.00001 0.00000 0.00057 0.00057 -3.11200 D30 3.03593 0.00014 0.00000 0.00053 0.00053 3.03646 D31 -0.09029 0.00010 0.00000 0.00050 0.00050 -0.08979 D32 0.52998 -0.00007 0.00000 0.00298 0.00298 0.53296 D33 -2.72783 -0.00001 0.00000 0.00045 0.00045 -2.72737 D34 -3.07023 -0.00006 0.00000 0.00197 0.00197 -3.06827 D35 -0.04485 0.00001 0.00000 -0.00057 -0.00057 -0.04542 D36 -1.51618 -0.00014 0.00000 0.00471 0.00471 -1.51147 D37 1.50920 -0.00008 0.00000 0.00218 0.00218 1.51138 D38 -2.70161 -0.00035 0.00000 -0.04027 -0.04027 -2.74188 D39 -0.36809 0.00026 0.00000 -0.04068 -0.04068 -0.40877 D40 -3.03365 0.00009 0.00000 -0.00539 -0.00539 -3.03904 D41 0.15985 0.00009 0.00000 -0.00490 -0.00490 0.15495 D42 0.22299 0.00004 0.00000 -0.00288 -0.00288 0.22011 D43 -2.86670 0.00004 0.00000 -0.00239 -0.00239 -2.86909 D44 -3.12603 0.00002 0.00000 0.00141 0.00140 -3.12463 D45 0.02450 0.00001 0.00000 0.00078 0.00078 0.02528 D46 -0.03208 0.00003 0.00000 0.00098 0.00098 -0.03111 D47 3.11845 0.00002 0.00000 0.00035 0.00035 3.11880 D48 3.11942 -0.00004 0.00000 -0.00122 -0.00122 3.11819 D49 0.00028 -0.00004 0.00000 -0.00136 -0.00136 -0.00108 D50 0.02863 -0.00004 0.00000 -0.00074 -0.00074 0.02789 D51 -3.09051 -0.00003 0.00000 -0.00088 -0.00088 -3.09138 D52 0.01136 -0.00001 0.00000 -0.00051 -0.00051 0.01085 D53 -3.12918 -0.00000 0.00000 -0.00047 -0.00047 -3.12965 D54 -3.13922 0.00000 0.00000 0.00012 0.00012 -3.13910 D55 0.00342 0.00001 0.00000 0.00016 0.00016 0.00359 D56 0.01418 -0.00001 0.00000 -0.00022 -0.00022 0.01395 D57 -3.13953 -0.00002 0.00000 -0.00026 -0.00026 -3.13979 D58 -3.12845 -0.00001 0.00000 -0.00026 -0.00026 -3.12872 D59 0.00103 -0.00003 0.00000 -0.00030 -0.00030 0.00073 D60 -0.01744 0.00001 0.00000 0.00045 0.00045 -0.01699 D61 3.11063 -0.00001 0.00000 0.00001 0.00001 3.11064 D62 3.13627 0.00002 0.00000 0.00048 0.00048 3.13675 D63 -0.01885 0.00000 0.00000 0.00004 0.00004 -0.01881 D64 -0.02892 0.00012 0.00000 -0.00256 -0.00256 -0.03148 D65 3.11213 0.00012 0.00000 -0.00247 -0.00247 3.10966 D66 3.10055 0.00011 0.00000 -0.00259 -0.00259 3.09796 D67 -0.04158 0.00011 0.00000 -0.00250 -0.00250 -0.04409 D68 -0.00479 0.00002 0.00000 0.00005 0.00005 -0.00474 D69 3.11448 0.00002 0.00000 0.00019 0.00019 3.11467 D70 -3.13269 0.00004 0.00000 0.00050 0.00050 -3.13219 D71 -0.01342 0.00003 0.00000 0.00064 0.00064 -0.01278 D72 1.54351 0.00009 0.00000 0.03627 0.03626 1.57978 D73 -0.00195 -0.00002 0.00000 -0.00005 -0.00005 -0.00200 D74 -3.13597 -0.00004 0.00000 -0.00026 -0.00026 -3.13623 D75 3.12434 0.00001 0.00000 -0.00002 -0.00002 3.12432 D76 -0.00968 0.00000 0.00000 -0.00023 -0.00023 -0.00990 Item Value Threshold Converged? Maximum Force 0.000933 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.043314 0.001800 NO RMS Displacement 0.006236 0.001200 NO Predicted change in Energy=-4.469733D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.162268 0.294712 0.990913 2 8 0 -0.238763 -0.706028 1.419458 3 6 0 0.959027 -0.303308 1.935772 4 6 0 1.360909 1.027510 2.062536 5 6 0 2.608401 1.324603 2.605090 6 6 0 3.488444 0.322449 3.020667 7 6 0 4.761232 0.637295 3.714775 8 6 0 5.925881 -0.104809 3.677989 9 6 0 6.448901 -0.933550 2.638684 10 6 0 7.620988 -1.699747 2.897631 11 6 0 8.196173 -2.504726 1.945579 12 6 0 7.627745 -2.575378 0.663950 13 6 0 6.488937 -1.812635 0.359442 14 6 0 5.918846 -1.012917 1.319944 15 1 0 5.058483 -0.415642 1.056560 16 1 0 6.076534 -1.852451 -0.638653 17 7 0 8.212894 -3.406689 -0.328902 18 8 0 9.250499 -4.040114 -0.054496 19 8 0 7.674410 -3.482972 -1.450137 20 1 0 9.079576 -3.085081 2.169937 21 1 0 8.066730 -1.648397 3.884295 22 1 0 6.597158 0.033814 4.520771 23 1 0 4.633271 1.239207 4.604074 24 6 0 3.058490 -1.008003 2.892544 25 6 0 1.818829 -1.320489 2.359811 26 1 0 1.497634 -2.351448 2.271279 27 1 0 3.702227 -1.810761 3.229736 28 1 0 2.932977 2.352411 2.686734 29 1 0 0.718872 1.836047 1.741877 30 1 0 -2.036889 -0.242670 0.632256 31 1 0 -1.449614 0.947420 1.818947 32 1 0 -0.745159 0.895062 0.178579 33 8 0 5.169511 2.627088 2.817760 34 1 0 6.111442 2.545685 3.010018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427583 0.000000 3 C 2.397975 1.365088 0.000000 4 C 2.837568 2.444924 1.395942 0.000000 5 C 4.228970 3.692632 2.412160 1.392432 0.000000 6 C 5.074426 4.184938 2.822502 2.437525 1.396958 7 C 6.528755 5.663298 4.301900 3.800573 2.517632 8 C 7.590906 6.592819 5.267291 4.973007 3.768289 9 C 7.883760 6.801700 5.570458 5.483189 4.455314 10 C 9.206467 8.059042 6.874368 6.879237 5.861596 11 C 9.814717 8.640617 7.564563 7.694882 6.806020 12 C 9.252495 8.120789 7.159025 7.362750 6.646179 13 C 7.961194 6.900011 5.944980 6.104394 5.472089 14 C 7.208352 6.166054 5.048028 5.048720 4.251428 15 H 6.261522 5.317596 4.194183 4.094720 3.380725 16 H 7.724381 6.740407 5.934339 6.150424 5.713448 17 N 10.165429 9.043275 8.208428 8.504751 7.899606 18 O 11.327371 10.165370 9.309854 9.612922 8.942654 19 O 9.915468 8.863650 8.165232 8.517254 8.076020 20 H 10.849354 9.646479 8.586991 8.746586 7.842881 21 H 9.865178 8.714625 7.491692 7.446295 6.345743 22 H 8.528579 7.542899 6.211633 5.869297 4.609355 23 H 6.894584 6.136973 4.795754 4.148806 2.846635 24 C 4.809165 3.623954 2.412416 2.777410 2.392961 25 C 3.656459 2.344250 1.397757 2.410634 2.771299 26 H 3.964414 2.539307 2.144187 3.388159 3.854684 27 H 5.754013 4.475371 3.387020 3.860040 3.378927 28 H 4.886815 4.584754 3.393120 2.148577 1.080927 29 H 2.545260 2.735537 2.161506 1.081095 2.139399 30 H 1.087371 2.016840 3.267774 3.899242 5.284613 31 H 1.092811 2.087976 2.716528 2.822196 4.150636 32 H 1.092834 2.087991 2.725449 2.828844 4.161590 33 O 6.990620 6.504947 5.205122 4.199341 2.881142 34 H 7.877216 7.309488 5.984826 5.076430 3.731796 6 7 8 9 10 6 C 0.000000 7 C 1.483544 0.000000 8 C 2.560414 1.381477 0.000000 9 C 3.238480 2.544357 1.428467 0.000000 10 C 4.602428 3.782552 2.454827 1.424044 0.000000 11 C 5.595663 4.980078 3.730291 2.449887 1.373037 12 C 5.575423 5.276903 4.252586 2.825747 2.399189 13 C 4.543530 4.499486 3.774447 2.443222 2.781489 14 C 3.253078 3.130253 2.526872 1.423493 2.420355 15 H 2.620595 2.874568 2.778648 2.169010 3.406597 16 H 4.981870 5.184707 4.659436 3.424028 3.861860 17 N 6.888143 6.679753 5.673448 4.246722 3.697907 18 O 7.854290 7.499272 6.361694 4.975229 4.104592 19 O 7.210523 7.220770 6.384905 4.971909 4.699556 20 H 6.602709 5.906836 4.593695 3.430636 2.139198 21 H 5.058734 4.022368 2.647350 2.163313 1.083895 22 H 3.463773 2.093906 1.086329 2.121327 2.586126 23 H 2.158299 1.081446 2.082031 3.446759 4.525026 24 C 1.404058 2.506471 3.107187 3.400717 4.614643 25 C 2.433843 3.785047 4.481445 4.654574 5.839362 26 H 3.416816 4.654819 5.160968 5.163378 6.189709 27 H 2.154065 2.711039 2.838281 2.943308 3.934375 28 H 2.130915 2.709429 3.997248 4.812647 6.200155 29 H 3.405409 4.655105 5.884589 6.427142 7.840715 30 H 6.045922 7.516030 8.526500 8.747097 10.026445 31 H 5.120462 6.501150 7.678616 8.160671 9.510357 32 H 5.131154 6.549158 7.599236 7.819875 9.171625 33 O 2.859811 2.220496 2.962322 3.787750 4.973693 34 H 3.438461 2.441660 2.739660 3.515231 4.507223 11 12 13 14 15 11 C 0.000000 12 C 1.403807 0.000000 13 C 2.430941 1.404061 0.000000 14 C 2.793409 2.406648 1.373724 0.000000 15 H 3.872948 3.379306 2.117489 1.079969 0.000000 16 H 3.405376 2.150733 1.080674 2.136770 2.444299 17 N 2.446851 1.420996 2.446805 3.702904 4.562475 18 O 2.733006 2.301075 3.572007 4.706689 5.651924 19 O 3.572126 2.301145 2.733121 4.105670 4.747117 20 H 1.080532 2.153046 3.407113 3.873831 4.953252 21 H 2.123364 3.379737 3.865358 3.404869 4.308749 22 H 3.953815 4.769179 4.553871 3.435265 3.817105 23 H 5.811962 6.248401 5.547444 4.184528 3.937536 24 C 5.434401 5.319905 4.339586 3.264159 2.778795 25 C 6.499579 6.180146 5.104272 4.240998 3.607294 26 H 6.708204 6.341287 5.372015 4.716335 4.231139 27 H 4.725061 4.751588 4.000543 3.032698 2.916930 28 H 7.200162 7.100396 5.950525 4.702017 3.851930 29 H 8.648343 8.267716 6.965461 5.944270 4.936799 30 H 10.562067 9.942217 8.673461 8.022463 7.110151 31 H 10.245709 9.805232 8.530454 7.641082 6.692869 32 H 9.727706 9.076622 7.726350 7.025102 6.014238 33 O 6.021371 6.143897 5.243601 4.006818 3.517436 34 H 5.566488 5.833396 5.114979 3.944248 3.700565 16 17 18 19 20 16 H 0.000000 17 N 2.660006 0.000000 18 O 3.898867 1.246254 0.000000 19 O 2.422873 1.246175 2.177677 0.000000 20 H 4.292530 2.664351 2.426810 3.903555 0.000000 21 H 4.945662 4.567711 4.757699 5.654710 2.455390 22 H 5.518034 6.161736 6.676090 7.012845 4.627778 23 H 6.255202 7.663700 8.419757 8.258388 6.662891 24 C 4.721339 6.534469 7.497981 6.803754 6.410140 25 C 5.234675 7.243306 8.273751 7.312993 7.474510 26 H 5.448214 7.277994 8.268479 7.299442 7.618028 27 H 4.539109 5.962969 6.821988 6.362055 5.626984 28 H 6.214581 8.374892 9.396266 8.581759 8.222778 29 H 6.926506 9.377354 10.514033 9.319894 9.710927 30 H 8.368646 10.769999 11.928845 10.447260 11.576682 31 H 8.397737 10.813676 11.953146 10.656599 11.280430 32 H 7.399473 9.950343 11.150044 9.628554 10.785754 33 O 5.730249 7.454537 8.328019 7.862716 6.952493 34 H 5.714685 7.141096 7.913134 7.660324 6.420365 21 22 23 24 25 21 H 0.000000 22 H 2.322623 0.000000 23 H 4.543674 2.305810 0.000000 24 C 5.145498 4.032205 3.234073 0.000000 25 C 6.439553 5.416301 4.416996 1.384995 0.000000 26 H 6.800671 6.062576 5.307256 2.151066 1.083458 27 H 4.416299 3.667404 3.472457 1.082828 2.131743 28 H 6.617857 4.708058 2.793997 3.369049 3.852064 29 H 8.409656 6.747187 4.885787 3.858298 3.399333 30 H 10.706771 9.473318 7.903312 5.626502 4.360355 31 H 10.077933 8.537275 6.696534 5.029840 4.014805 32 H 9.891962 8.573564 6.973590 5.045296 4.029947 33 O 5.273627 3.415186 2.324798 4.204270 5.198091 34 H 4.709335 2.971160 2.536314 4.686472 5.813484 26 27 28 29 30 26 H 0.000000 27 H 2.463984 0.000000 28 H 4.935494 4.268325 0.000000 29 H 4.292068 4.940986 2.462041 0.000000 30 H 4.430146 6.491784 5.971171 3.625816 0.000000 31 H 4.446730 6.011602 4.683391 2.344767 1.780293 32 H 4.466469 6.034094 4.684377 2.339389 1.780118 33 O 6.210245 4.692243 2.257144 4.646660 8.058792 34 H 6.768669 4.983093 3.200704 5.584942 8.934426 31 32 33 34 31 H 0.000000 32 H 1.786002 0.000000 33 O 6.901574 6.704365 0.000000 34 H 7.819378 7.599644 0.964792 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.606980 -2.202264 0.402096 2 8 0 4.454661 -2.139942 -0.438304 3 6 0 3.637064 -1.051531 -0.336504 4 6 0 3.835269 0.009363 0.548862 5 6 0 2.935411 1.071796 0.567752 6 6 0 1.819128 1.106567 -0.271411 7 6 0 0.931527 2.293069 -0.344066 8 6 0 -0.418394 2.296144 -0.637639 9 6 0 -1.411586 1.302007 -0.381166 10 6 0 -2.723618 1.494202 -0.900332 11 6 0 -3.738031 0.595208 -0.681226 12 6 0 -3.491731 -0.551580 0.090063 13 6 0 -2.219295 -0.763099 0.644639 14 6 0 -1.210017 0.140527 0.416747 15 1 0 -0.246355 -0.029107 0.873816 16 1 0 -2.048519 -1.634475 1.260589 17 7 0 -4.533159 -1.490179 0.321774 18 8 0 -5.668318 -1.262094 -0.139249 19 8 0 -4.286558 -2.519208 0.979983 20 1 0 -4.722711 0.758131 -1.095244 21 1 0 -2.921754 2.378559 -1.494877 22 1 0 -0.810103 3.228768 -1.033730 23 1 0 1.451601 3.210055 -0.585282 24 6 0 1.646000 0.033417 -1.160093 25 6 0 2.534443 -1.028490 -1.195235 26 1 0 2.391520 -1.847842 -1.889580 27 1 0 0.807507 0.038995 -1.845232 28 1 0 3.072771 1.885949 1.265385 29 1 0 4.677595 0.019222 1.226472 30 1 0 6.109461 -3.132551 0.148219 31 1 0 6.279209 -1.361571 0.213469 32 1 0 5.325369 -2.216748 1.457923 33 8 0 1.201296 3.062567 1.721292 34 1 0 0.358968 3.531269 1.680962 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5533087 0.1548162 0.1313674 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1419.3862990042 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.02D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.30D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000152 0.000061 -0.000081 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 20988075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 501. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2066 1882. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 6.64D-15 for 2311 2272. Error on total polarization charges = 0.02542 SCF Done: E(RB3LYP) = -935.941690845 A.U. after 14 cycles NFock= 14 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 0.000018593 0.000007932 -0.000050723 2 8 -0.000050703 0.000004825 0.000118736 3 6 0.000063904 -0.000016055 -0.000075812 4 6 0.000018363 0.000009022 -0.000057879 5 6 0.000008473 -0.000117049 -0.000107425 6 6 -0.000414064 0.000657275 0.000375426 7 6 0.000146522 -0.000530896 -0.000253645 8 6 0.000143809 0.000191161 -0.000167934 9 6 0.000141601 -0.000148035 0.000128660 10 6 -0.000081887 -0.000045631 0.000040876 11 6 0.000096972 0.000096711 -0.000079795 12 6 -0.000055262 -0.000022225 0.000063723 13 6 -0.000052647 -0.000107185 0.000009681 14 6 0.000130813 -0.000042997 -0.000015667 15 1 -0.000019091 -0.000038545 0.000019070 16 1 0.000018295 0.000020207 -0.000014020 17 7 0.000042437 0.000004756 -0.000043927 18 8 -0.000079997 -0.000089689 0.000051261 19 8 0.000061659 0.000099308 -0.000027909 20 1 -0.000012208 -0.000023265 0.000007302 21 1 -0.000008752 -0.000015513 0.000003432 22 1 0.000027690 0.000096220 -0.000040964 23 1 0.000059541 -0.000067047 0.000044440 24 6 0.000026550 0.000017801 0.000005023 25 6 0.000008718 0.000014947 -0.000051250 26 1 0.000009187 0.000001474 -0.000025796 27 1 -0.000019188 0.000006980 0.000046420 28 1 -0.000091680 -0.000034203 0.000078447 29 1 -0.000019341 0.000004156 0.000017341 30 1 -0.000001379 0.000006504 -0.000016545 31 1 -0.000010627 -0.000006419 0.000001885 32 1 0.000005180 0.000012140 0.000014077 33 8 -0.000105216 0.000042769 -0.000047108 34 1 -0.000006266 0.000010567 0.000050597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657275 RMS 0.000121074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000837241 RMS 0.000123683 Search for a saddle point. Step number 75 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 35 36 43 44 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01318 0.00075 0.00184 0.00373 0.00674 Eigenvalues --- 0.00967 0.01256 0.01286 0.01524 0.01636 Eigenvalues --- 0.01742 0.01779 0.01805 0.01881 0.02009 Eigenvalues --- 0.02087 0.02188 0.02286 0.02330 0.02450 Eigenvalues --- 0.02534 0.02605 0.02676 0.02822 0.02883 Eigenvalues --- 0.03054 0.03232 0.03755 0.04159 0.06057 Eigenvalues --- 0.08520 0.08557 0.09720 0.10859 0.10906 Eigenvalues --- 0.11021 0.11250 0.11326 0.11561 0.11799 Eigenvalues --- 0.12247 0.12425 0.12569 0.12759 0.14629 Eigenvalues --- 0.17331 0.17571 0.17650 0.18272 0.18481 Eigenvalues --- 0.18931 0.19135 0.19742 0.19989 0.21881 Eigenvalues --- 0.21984 0.23252 0.24860 0.25541 0.27276 Eigenvalues --- 0.28046 0.31627 0.32105 0.32424 0.32882 Eigenvalues --- 0.33073 0.33825 0.34172 0.34741 0.35178 Eigenvalues --- 0.35336 0.35480 0.35522 0.35593 0.35868 Eigenvalues --- 0.36164 0.36522 0.36596 0.37175 0.38673 Eigenvalues --- 0.39380 0.40348 0.40766 0.42821 0.43696 Eigenvalues --- 0.44091 0.44504 0.45879 0.46124 0.48494 Eigenvalues --- 0.48568 0.51845 0.51879 0.52132 0.64429 Eigenvalues --- 1.49261 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D26 D32 1 0.80582 0.25004 -0.19869 -0.15466 -0.14856 D36 D35 D33 D27 D41 1 -0.13841 0.13438 -0.12603 0.11840 0.11685 RFO step: Lambda0=1.384958651D-08 Lambda=-7.11417848D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01042163 RMS(Int)= 0.00003900 Iteration 2 RMS(Cart)= 0.00005328 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69774 0.00002 0.00000 0.00008 0.00008 2.69782 R2 2.05483 0.00000 0.00000 -0.00000 -0.00000 2.05483 R3 2.06511 -0.00000 0.00000 0.00001 0.00001 2.06512 R4 2.06516 -0.00000 0.00000 -0.00004 -0.00004 2.06512 R5 2.57964 0.00001 0.00000 -0.00012 -0.00012 2.57952 R6 2.63795 -0.00004 0.00000 0.00016 0.00016 2.63811 R7 2.64138 -0.00004 0.00000 -0.00005 -0.00005 2.64132 R8 2.63131 -0.00000 0.00000 -0.00032 -0.00032 2.63100 R9 2.04297 0.00001 0.00000 -0.00001 -0.00001 2.04297 R10 2.63987 -0.00001 0.00000 0.00040 0.00040 2.64027 R11 2.04266 -0.00006 0.00000 0.00013 0.00013 2.04279 R12 2.80349 0.00015 0.00000 -0.00065 -0.00065 2.80284 R13 2.65328 -0.00000 0.00000 -0.00010 -0.00010 2.65318 R14 2.61061 0.00031 0.00000 0.00015 0.00015 2.61077 R15 2.04364 -0.00002 0.00000 0.00004 0.00004 2.04368 R16 4.19613 -0.00002 0.00000 0.00227 0.00227 4.19840 R17 2.69941 0.00013 0.00000 -0.00015 -0.00015 2.69926 R18 2.05286 -0.00000 0.00000 0.00001 0.00001 2.05287 R19 2.69105 -0.00000 0.00000 0.00005 0.00005 2.69110 R20 2.69001 -0.00001 0.00000 -0.00004 -0.00004 2.68997 R21 2.59466 0.00002 0.00000 0.00000 0.00000 2.59467 R22 2.04826 -0.00000 0.00000 0.00000 0.00000 2.04827 R23 2.65281 -0.00004 0.00000 -0.00000 -0.00000 2.65281 R24 2.04191 0.00000 0.00000 0.00001 0.00001 2.04192 R25 2.65329 -0.00003 0.00000 -0.00001 -0.00001 2.65328 R26 2.68529 0.00001 0.00000 -0.00005 -0.00005 2.68524 R27 2.59596 0.00002 0.00000 -0.00004 -0.00004 2.59592 R28 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R29 2.04085 -0.00001 0.00000 0.00003 0.00003 2.04088 R30 2.35508 -0.00001 0.00000 -0.00000 -0.00000 2.35508 R31 2.35493 -0.00001 0.00000 0.00002 0.00002 2.35495 R32 4.39323 0.00005 0.00000 0.00342 0.00342 4.39665 R33 2.61726 0.00001 0.00000 0.00003 0.00003 2.61729 R34 2.04625 -0.00000 0.00000 -0.00006 -0.00006 2.04619 R35 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R36 1.82319 0.00000 0.00000 0.00010 0.00010 1.82330 A1 1.84721 0.00001 0.00000 0.00001 0.00001 1.84722 A2 1.94049 -0.00000 0.00000 -0.00002 -0.00002 1.94047 A3 1.94049 -0.00000 0.00000 -0.00004 -0.00004 1.94045 A4 1.91092 -0.00000 0.00000 -0.00001 -0.00001 1.91091 A5 1.91061 -0.00000 0.00000 0.00004 0.00004 1.91065 A6 1.91290 -0.00000 0.00000 0.00003 0.00003 1.91293 A7 2.06503 -0.00002 0.00000 0.00006 0.00006 2.06508 A8 2.17512 -0.00002 0.00000 -0.00012 -0.00012 2.17501 A9 2.02617 0.00004 0.00000 0.00010 0.00010 2.02627 A10 2.08189 -0.00002 0.00000 0.00002 0.00002 2.08191 A11 2.09061 0.00000 0.00000 -0.00015 -0.00015 2.09046 A12 2.11191 -0.00001 0.00000 0.00000 0.00000 2.11191 A13 2.08066 0.00001 0.00000 0.00015 0.00015 2.08081 A14 2.12615 0.00006 0.00000 0.00027 0.00027 2.12642 A15 2.09593 -0.00007 0.00000 -0.00031 -0.00031 2.09561 A16 2.06065 0.00001 0.00000 0.00004 0.00004 2.06069 A17 2.12635 0.00026 0.00000 -0.00137 -0.00137 2.12498 A18 2.04847 -0.00009 0.00000 -0.00026 -0.00026 2.04821 A19 2.10193 -0.00017 0.00000 0.00159 0.00159 2.10352 A20 2.21033 0.00064 0.00000 0.00165 0.00165 2.21198 A21 1.98379 -0.00024 0.00000 -0.00070 -0.00070 1.98309 A22 1.73039 -0.00039 0.00000 -0.00286 -0.00286 1.72753 A23 2.00494 -0.00036 0.00000 -0.00045 -0.00045 2.00449 A24 1.89189 0.00011 0.00000 0.00080 0.00080 1.89269 A25 2.26490 0.00084 0.00000 0.00056 0.00056 2.26547 A26 2.01722 -0.00044 0.00000 -0.00055 -0.00055 2.01666 A27 1.99570 -0.00039 0.00000 -0.00031 -0.00031 1.99539 A28 2.07283 -0.00017 0.00000 0.00018 0.00018 2.07301 A29 2.17735 0.00023 0.00000 -0.00013 -0.00013 2.17721 A30 2.03190 -0.00006 0.00000 -0.00008 -0.00008 2.03182 A31 2.13430 0.00004 0.00000 0.00002 0.00002 2.13432 A32 2.06976 -0.00002 0.00000 0.00000 0.00000 2.06977 A33 2.07909 -0.00002 0.00000 -0.00003 -0.00003 2.07907 A34 2.08624 -0.00000 0.00000 0.00001 0.00001 2.08625 A35 2.10994 0.00000 0.00000 -0.00001 -0.00001 2.10993 A36 2.08700 0.00000 0.00000 -0.00000 -0.00000 2.08700 A37 2.09334 0.00000 0.00000 -0.00001 -0.00001 2.09332 A38 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A39 2.09471 0.00000 0.00000 0.00001 0.00001 2.09471 A40 2.09579 -0.00001 0.00000 -0.00002 -0.00002 2.09577 A41 2.08267 0.00000 0.00000 -0.00002 -0.00002 2.08265 A42 2.10464 0.00001 0.00000 0.00005 0.00005 2.10469 A43 2.12430 0.00004 0.00000 0.00010 0.00010 2.12440 A44 2.08489 -0.00002 0.00000 0.00004 0.00004 2.08493 A45 2.07379 -0.00001 0.00000 -0.00015 -0.00015 2.07364 A46 2.07870 -0.00001 0.00000 -0.00005 -0.00005 2.07865 A47 2.07890 -0.00001 0.00000 0.00002 0.00002 2.07892 A48 2.12558 0.00002 0.00000 0.00003 0.00003 2.12561 A49 2.12114 0.00004 0.00000 0.00007 0.00007 2.12121 A50 2.08521 -0.00003 0.00000 0.00010 0.00010 2.08531 A51 2.07673 -0.00002 0.00000 -0.00018 -0.00018 2.07655 A52 2.09796 0.00000 0.00000 0.00005 0.00005 2.09801 A53 2.07752 -0.00000 0.00000 -0.00005 -0.00005 2.07747 A54 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A55 1.59420 -0.00001 0.00000 0.00363 0.00362 1.59783 A56 1.59251 -0.00005 0.00000 -0.00573 -0.00573 1.58678 D1 -3.13048 -0.00003 0.00000 -0.00526 -0.00526 -3.13574 D2 -1.05695 -0.00003 0.00000 -0.00528 -0.00528 -1.06224 D3 1.07955 -0.00003 0.00000 -0.00529 -0.00529 1.07426 D4 -0.01490 0.00005 0.00000 0.00511 0.00511 -0.00979 D5 3.12477 0.00003 0.00000 0.00434 0.00434 3.12910 D6 3.14155 -0.00000 0.00000 -0.00041 -0.00041 3.14114 D7 -0.00403 0.00001 0.00000 -0.00001 -0.00001 -0.00405 D8 0.00194 0.00001 0.00000 0.00039 0.00039 0.00233 D9 3.13954 0.00003 0.00000 0.00078 0.00078 3.14032 D10 3.13710 0.00001 0.00000 0.00065 0.00065 3.13775 D11 -0.01174 0.00002 0.00000 0.00022 0.00022 -0.01152 D12 -0.00632 -0.00001 0.00000 -0.00008 -0.00008 -0.00639 D13 3.12803 0.00000 0.00000 -0.00051 -0.00051 3.12753 D14 0.01099 0.00000 0.00000 -0.00013 -0.00013 0.01085 D15 3.11956 0.00002 0.00000 -0.00035 -0.00035 3.11921 D16 -3.12669 -0.00001 0.00000 -0.00052 -0.00052 -3.12721 D17 -0.01812 0.00001 0.00000 -0.00073 -0.00073 -0.01885 D18 -3.03920 -0.00009 0.00000 -0.00011 -0.00011 -3.03931 D19 -0.01877 -0.00003 0.00000 -0.00042 -0.00042 -0.01920 D20 0.13477 -0.00011 0.00000 0.00011 0.00011 0.13488 D21 -3.12799 -0.00005 0.00000 -0.00021 -0.00021 -3.12819 D22 -2.62804 -0.00006 0.00000 -0.01433 -0.01433 -2.64236 D23 0.96850 -0.00004 0.00000 -0.01543 -0.01542 0.95307 D24 -0.51258 0.00012 0.00000 -0.01491 -0.01492 -0.52750 D25 0.63838 -0.00013 0.00000 -0.01387 -0.01387 0.62450 D26 -2.04828 -0.00011 0.00000 -0.01497 -0.01497 -2.06325 D27 2.75383 0.00004 0.00000 -0.01446 -0.01446 2.73937 D28 0.01425 0.00004 0.00000 0.00074 0.00074 0.01500 D29 -3.11200 0.00000 0.00000 0.00131 0.00131 -3.11068 D30 3.03646 0.00013 0.00000 0.00022 0.00022 3.03668 D31 -0.08979 0.00010 0.00000 0.00079 0.00079 -0.08900 D32 0.53296 -0.00008 0.00000 0.00481 0.00481 0.53777 D33 -2.72737 -0.00002 0.00000 0.00151 0.00151 -2.72587 D34 -3.06827 -0.00007 0.00000 0.00587 0.00587 -3.06240 D35 -0.04542 -0.00000 0.00000 0.00257 0.00257 -0.04285 D36 -1.51147 -0.00010 0.00000 0.00692 0.00692 -1.50455 D37 1.51138 -0.00003 0.00000 0.00362 0.00362 1.51500 D38 -2.74188 -0.00029 0.00000 -0.01983 -0.01983 -2.76172 D39 -0.40877 0.00028 0.00000 -0.01920 -0.01920 -0.42797 D40 -3.03904 0.00012 0.00000 -0.00248 -0.00248 -3.04152 D41 0.15495 0.00011 0.00000 -0.00165 -0.00165 0.15330 D42 0.22011 0.00006 0.00000 0.00080 0.00080 0.22091 D43 -2.86909 0.00005 0.00000 0.00163 0.00163 -2.86745 D44 -3.12463 0.00002 0.00000 0.00131 0.00131 -3.12332 D45 0.02528 0.00001 0.00000 0.00093 0.00093 0.02621 D46 -0.03111 0.00003 0.00000 0.00055 0.00055 -0.03056 D47 3.11880 0.00002 0.00000 0.00017 0.00017 3.11897 D48 3.11819 -0.00004 0.00000 -0.00149 -0.00149 3.11671 D49 -0.00108 -0.00002 0.00000 -0.00128 -0.00128 -0.00236 D50 0.02789 -0.00004 0.00000 -0.00068 -0.00068 0.02721 D51 -3.09138 -0.00002 0.00000 -0.00047 -0.00047 -3.09185 D52 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D53 -3.12965 -0.00000 0.00000 -0.00037 -0.00037 -3.13001 D54 -3.13910 0.00000 0.00000 0.00038 0.00038 -3.13872 D55 0.00359 0.00000 0.00000 0.00002 0.00002 0.00360 D56 0.01395 -0.00001 0.00000 -0.00044 -0.00044 0.01351 D57 -3.13979 -0.00003 0.00000 -0.00051 -0.00051 -3.14030 D58 -3.12872 -0.00001 0.00000 -0.00008 -0.00008 -3.12880 D59 0.00073 -0.00003 0.00000 -0.00015 -0.00015 0.00058 D60 -0.01699 0.00000 0.00000 0.00031 0.00031 -0.01668 D61 3.11064 -0.00001 0.00000 0.00041 0.00041 3.11105 D62 3.13675 0.00002 0.00000 0.00038 0.00038 3.13713 D63 -0.01881 0.00001 0.00000 0.00048 0.00048 -0.01833 D64 -0.03148 0.00014 0.00000 0.00098 0.00098 -0.03050 D65 3.10966 0.00013 0.00000 0.00107 0.00107 3.11074 D66 3.09796 0.00012 0.00000 0.00091 0.00091 3.09886 D67 -0.04409 0.00012 0.00000 0.00100 0.00100 -0.04308 D68 -0.00474 0.00002 0.00000 0.00027 0.00027 -0.00447 D69 3.11467 0.00001 0.00000 0.00006 0.00006 3.11473 D70 -3.13219 0.00003 0.00000 0.00017 0.00017 -3.13202 D71 -0.01278 0.00002 0.00000 -0.00004 -0.00004 -0.01282 D72 1.57978 0.00007 0.00000 0.01894 0.01894 1.59872 D73 -0.00200 -0.00002 0.00000 -0.00051 -0.00051 -0.00251 D74 -3.13623 -0.00003 0.00000 -0.00007 -0.00007 -3.13630 D75 3.12432 0.00001 0.00000 -0.00107 -0.00107 3.12325 D76 -0.00990 0.00000 0.00000 -0.00063 -0.00063 -0.01054 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.042372 0.001800 NO RMS Displacement 0.010438 0.001200 NO Predicted change in Energy=-3.559966D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.169335 0.299847 0.998919 2 8 0 -0.243688 -0.701972 1.420400 3 6 0 0.955061 -0.300544 1.935327 4 6 0 1.353583 1.030343 2.072463 5 6 0 2.602157 1.326006 2.612872 6 6 0 3.486864 0.322735 3.016389 7 6 0 4.760677 0.637212 3.708048 8 6 0 5.924491 -0.106521 3.674915 9 6 0 6.449803 -0.936819 2.638118 10 6 0 7.621979 -1.701839 2.900265 11 6 0 8.200035 -2.507003 1.950107 12 6 0 7.634612 -2.579074 0.667231 13 6 0 6.495532 -1.817944 0.359741 14 6 0 5.922500 -1.018180 1.318421 15 1 0 5.061930 -0.422232 1.052651 16 1 0 6.085227 -1.859130 -0.639171 17 7 0 8.223108 -3.410094 -0.323845 18 8 0 9.260343 -4.042784 -0.046369 19 8 0 7.687929 -3.486787 -1.446643 20 1 0 9.083627 -3.086172 2.176810 21 1 0 8.065648 -1.649137 3.887793 22 1 0 6.594790 0.034588 4.518069 23 1 0 4.634269 1.244139 4.594185 24 6 0 3.059857 -1.007641 2.878573 25 6 0 1.819200 -1.318921 2.347414 26 1 0 1.500404 -2.349943 2.251299 27 1 0 3.706441 -1.811575 3.207314 28 1 0 2.924058 2.354099 2.702102 29 1 0 0.707840 1.839831 1.761814 30 1 0 -2.042232 -0.236857 0.635089 31 1 0 -1.459166 0.945156 1.831875 32 1 0 -0.752908 0.907713 0.191870 33 8 0 5.168879 2.622183 2.797439 34 1 0 6.108812 2.552807 3.003938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427625 0.000000 3 C 2.397997 1.365025 0.000000 4 C 2.837470 2.444867 1.396025 0.000000 5 C 4.228712 3.692359 2.411982 1.392263 0.000000 6 C 5.074535 4.185000 2.822623 2.437744 1.397170 7 C 6.528265 5.663074 4.301702 3.799734 2.516556 8 C 7.592658 6.594227 5.268685 4.975290 3.770672 9 C 7.890981 6.807408 5.575926 5.491917 4.463786 10 C 9.214612 8.065881 6.880590 6.887878 5.869331 11 C 9.826916 8.650733 7.573528 7.707250 6.816704 12 C 9.268640 8.133780 7.170507 7.379288 6.660388 13 C 7.977705 6.912848 5.956659 6.122564 5.488113 14 C 7.220347 6.175132 5.056780 5.063599 4.265617 15 H 6.273193 5.325699 4.202416 4.111183 3.397221 16 H 7.744236 6.755443 5.947759 6.171747 5.731723 17 N 10.184858 9.058859 8.221779 8.523505 7.915177 18 O 11.345892 10.180326 9.322510 9.630313 8.956947 19 O 9.938335 8.881760 8.180548 8.538882 8.093683 20 H 10.861666 9.656881 8.596023 8.758434 7.852828 21 H 9.870615 8.719530 7.496084 7.451634 6.350325 22 H 8.528564 7.543397 6.212037 5.868796 4.608541 23 H 6.891985 6.136344 4.795012 4.143391 2.839327 24 C 4.809230 3.623963 2.412439 2.777510 2.392905 25 C 3.656527 2.344245 1.397728 2.410692 2.771124 26 H 3.964511 2.539302 2.144125 3.388196 3.854503 27 H 5.753982 4.475243 3.386924 3.860094 3.378937 28 H 4.886374 4.584424 3.392937 2.148294 1.080998 29 H 2.545063 2.735459 2.161581 1.081092 2.139336 30 H 1.087370 2.016881 3.267789 3.899154 5.284366 31 H 1.092814 2.087997 2.718632 2.824304 4.153233 32 H 1.092814 2.087985 2.723360 2.826477 4.158447 33 O 6.985762 6.499394 5.200176 4.197145 2.881353 34 H 7.878284 7.311322 5.987044 5.079148 3.735586 6 7 8 9 10 6 C 0.000000 7 C 1.483202 0.000000 8 C 2.561238 1.381557 0.000000 9 C 3.241692 2.544695 1.428389 0.000000 10 C 4.605601 3.782952 2.454911 1.424069 0.000000 11 C 5.599853 4.980526 3.730332 2.449929 1.373040 12 C 5.580578 5.277364 4.252552 2.825804 2.399196 13 C 4.548886 4.499853 3.774313 2.443251 2.781479 14 C 3.257832 3.130571 2.526696 1.423470 2.420299 15 H 2.625276 2.874772 2.778481 2.169031 3.406600 16 H 4.987498 5.185024 4.659271 3.424061 3.861858 17 N 6.893705 6.680215 5.673386 4.246754 3.697887 18 O 7.859472 7.499668 6.361606 4.975201 4.104499 19 O 7.216651 7.221289 6.384847 4.971978 4.699574 20 H 6.606761 5.907299 4.593776 3.430678 2.139200 21 H 5.060917 4.022752 2.647552 2.163340 1.083897 22 H 3.463708 2.093624 1.086333 2.121053 2.586037 23 H 2.157536 1.081470 2.081829 3.446584 4.524883 24 C 1.404005 2.507262 3.106816 3.399202 4.614687 25 C 2.433858 3.785508 4.481695 4.655427 5.841619 26 H 3.416811 4.655598 5.160637 5.161696 6.189901 27 H 2.154053 2.712693 2.836477 2.935169 3.929091 28 H 2.131189 2.707914 4.000452 4.823392 6.209699 29 H 3.405660 4.653988 5.887418 6.437999 7.851422 30 H 6.046043 7.515760 8.527966 8.753098 10.033652 31 H 5.123836 6.503944 7.682526 8.169678 9.519203 32 H 5.127941 6.544944 7.599206 7.827226 9.180626 33 O 2.857371 2.221699 2.964244 3.785848 4.972468 34 H 3.442090 2.445965 2.748857 3.525279 4.516906 11 12 13 14 15 11 C 0.000000 12 C 1.403805 0.000000 13 C 2.430925 1.404056 0.000000 14 C 2.793347 2.406609 1.373701 0.000000 15 H 3.872906 3.379232 2.117392 1.079986 0.000000 16 H 3.405365 2.150720 1.080680 2.136783 2.444191 17 N 2.446826 1.420969 2.446783 3.702848 4.562357 18 O 2.732909 2.301016 3.571977 4.706599 5.651806 19 O 3.572133 2.301140 2.733106 4.105647 4.746982 20 H 1.080539 2.153049 3.407107 3.873776 4.953217 21 H 2.123352 3.379733 3.865348 3.404829 4.308787 22 H 3.953597 4.768795 4.553396 3.434827 3.816735 23 H 5.811790 6.248198 5.547176 4.184287 3.937277 24 C 5.434296 5.318630 4.336470 3.260202 2.772182 25 C 6.502650 6.183043 5.105678 4.241031 3.604964 26 H 6.708237 6.339580 5.367711 4.711560 4.223422 27 H 4.717688 4.740422 3.985942 3.017998 2.900034 28 H 7.213304 7.118021 5.970597 4.719904 3.872880 29 H 8.663915 8.288849 6.988742 5.963012 4.957615 30 H 10.572931 9.956321 8.687293 8.032084 7.118837 31 H 10.258243 9.822086 8.548632 7.655541 6.708325 32 H 9.742016 9.095831 7.745790 7.038413 6.026777 33 O 6.017843 6.137646 5.236135 4.000960 3.510582 34 H 5.575433 5.841616 5.122968 3.953180 3.708685 16 17 18 19 20 16 H 0.000000 17 N 2.659972 0.000000 18 O 3.898862 1.246253 0.000000 19 O 2.422794 1.246184 2.177702 0.000000 20 H 4.292526 2.664337 2.426698 3.903572 0.000000 21 H 4.945661 4.567675 4.757570 5.654718 2.455364 22 H 5.517512 6.161280 6.675644 7.012333 4.627628 23 H 6.254883 7.663462 8.419433 8.258214 6.662738 24 C 4.717247 6.533484 7.497561 6.802405 6.410816 25 C 5.235504 7.246976 8.277695 7.316864 7.478247 26 H 5.442088 7.276677 8.268110 7.297442 7.619242 27 H 4.522867 5.951858 6.812531 6.349637 5.621446 28 H 6.237659 8.394177 9.413964 8.603633 8.234851 29 H 6.954375 9.401645 10.536603 9.348192 9.725818 30 H 8.385172 10.787316 11.945613 10.467650 11.587935 31 H 8.419498 10.833362 11.971433 10.679894 11.292522 32 H 7.423351 9.973879 11.172707 9.656297 10.800394 33 O 5.721201 7.447086 8.321605 7.853493 6.949514 34 H 5.721712 7.148466 7.920754 7.666680 6.428977 21 22 23 24 25 21 H 0.000000 22 H 2.322843 0.000000 23 H 4.543610 2.304875 0.000000 24 C 5.146648 4.033601 3.239230 0.000000 25 C 6.442043 5.417563 4.420619 1.385011 0.000000 26 H 6.802328 6.064404 5.312970 2.151079 1.083455 27 H 4.414988 3.670007 3.481618 1.082798 2.131623 28 H 6.623270 4.706606 2.781513 3.369107 3.851959 29 H 8.416058 6.746260 4.877912 3.858398 3.399377 30 H 10.711856 9.473614 7.902118 5.626601 4.360456 31 H 10.083612 8.538792 6.696992 5.032947 4.017400 32 H 9.897689 8.571289 6.965288 5.042235 4.027407 33 O 5.274876 3.418982 2.326608 4.198831 5.191837 34 H 4.718765 2.978288 2.532938 4.689204 5.815675 26 27 28 29 30 26 H 0.000000 27 H 2.463820 0.000000 28 H 4.935385 4.268513 0.000000 29 H 4.292082 4.941037 2.461755 0.000000 30 H 4.430297 6.491789 5.970731 3.625609 0.000000 31 H 4.448893 6.014557 4.685623 2.345477 1.780286 32 H 4.464413 6.031022 4.681172 2.338237 1.780124 33 O 6.203065 4.686675 2.262781 4.646016 8.052949 34 H 6.770587 4.986038 3.205191 5.587639 8.934942 31 32 33 34 31 H 0.000000 32 H 1.786006 0.000000 33 O 6.904759 6.692978 0.000000 34 H 7.825123 7.595871 0.964847 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.619578 -2.192999 0.399400 2 8 0 4.463139 -2.137130 -0.435849 3 6 0 3.643441 -1.050284 -0.335091 4 6 0 3.846541 0.017802 0.540597 5 6 0 2.944245 1.077954 0.558995 6 6 0 1.820665 1.103918 -0.271052 7 6 0 0.930942 2.288416 -0.343470 8 6 0 -0.418374 2.291515 -0.640184 9 6 0 -1.413177 1.299006 -0.384083 10 6 0 -2.724596 1.492668 -0.904322 11 6 0 -3.740767 0.595890 -0.684261 12 6 0 -3.497003 -0.550024 0.089126 13 6 0 -2.225124 -0.763166 0.644344 14 6 0 -1.214077 0.138163 0.415336 15 1 0 -0.250876 -0.032792 0.872924 16 1 0 -2.056187 -1.634002 1.261576 17 7 0 -4.540420 -1.485992 0.322356 18 8 0 -5.674742 -1.256810 -0.140175 19 8 0 -4.296393 -2.513803 0.983439 20 1 0 -4.725006 0.760071 -1.098848 21 1 0 -2.920909 2.376538 -1.500197 22 1 0 -0.808795 3.224683 -1.036277 23 1 0 1.450495 3.206817 -0.580492 24 6 0 1.643200 0.023962 -1.150501 25 6 0 2.533799 -1.036182 -1.184878 26 1 0 2.387340 -1.860897 -1.872097 27 1 0 0.799771 0.022774 -1.829528 28 1 0 3.085483 1.897496 1.249618 29 1 0 4.694756 0.034982 1.210668 30 1 0 6.120153 -3.125831 0.151164 31 1 0 6.291455 -1.354482 0.200119 32 1 0 5.343132 -2.198054 1.456657 33 8 0 1.197076 3.049149 1.726893 34 1 0 0.363736 3.533541 1.684013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5555980 0.1543518 0.1311313 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1419.1135363012 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.02D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.17D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000409 -0.000001 -0.000034 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= 20972208. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1747. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1239 540. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1773. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-14 for 2301 2273. Error on total polarization charges = 0.02541 SCF Done: E(RB3LYP) = -935.941694743 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000016179 0.000000514 -0.000024908 2 8 -0.000033320 -0.000004130 0.000052081 3 6 0.000033887 0.000011651 -0.000042547 4 6 0.000007473 -0.000020506 -0.000054334 5 6 0.000074180 -0.000103062 -0.000118556 6 6 -0.000417617 0.000642689 0.000323099 7 6 0.000071582 -0.000504294 -0.000213726 8 6 0.000160378 0.000278941 -0.000204598 9 6 0.000122363 -0.000207236 0.000118822 10 6 -0.000084051 -0.000033844 0.000052120 11 6 0.000103158 0.000106876 -0.000073434 12 6 -0.000056845 -0.000031073 0.000065331 13 6 -0.000054326 -0.000113324 0.000008921 14 6 0.000117043 -0.000034127 -0.000056141 15 1 -0.000003196 -0.000041789 0.000024684 16 1 0.000020839 0.000026894 -0.000008662 17 7 0.000038819 0.000011152 -0.000034959 18 8 -0.000069044 -0.000100740 0.000039438 19 8 0.000060089 0.000090808 -0.000027289 20 1 -0.000019878 -0.000024239 0.000008598 21 1 -0.000010084 -0.000014194 0.000004935 22 1 0.000035388 0.000096323 -0.000044371 23 1 0.000065694 -0.000071731 0.000056583 24 6 0.000011122 0.000008750 0.000039212 25 6 0.000005609 0.000005585 -0.000029024 26 1 0.000010032 0.000000418 -0.000020147 27 1 -0.000010833 0.000002404 0.000034158 28 1 -0.000073400 -0.000056628 0.000070392 29 1 -0.000008790 0.000005165 0.000010556 30 1 -0.000001937 0.000003920 -0.000004828 31 1 -0.000003958 0.000001617 0.000001458 32 1 0.000000705 0.000005688 0.000005178 33 8 -0.000101371 0.000085292 0.000007375 34 1 -0.000005887 -0.000023769 0.000034586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642689 RMS 0.000118667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000843764 RMS 0.000118892 Search for a saddle point. Step number 76 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 35 36 43 44 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01367 0.00062 0.00231 0.00389 0.00642 Eigenvalues --- 0.00997 0.01258 0.01286 0.01526 0.01598 Eigenvalues --- 0.01740 0.01776 0.01805 0.01869 0.02006 Eigenvalues --- 0.02087 0.02197 0.02284 0.02330 0.02449 Eigenvalues --- 0.02535 0.02602 0.02674 0.02821 0.02888 Eigenvalues --- 0.03055 0.03226 0.03754 0.04209 0.06058 Eigenvalues --- 0.08520 0.08557 0.09729 0.10858 0.10906 Eigenvalues --- 0.11020 0.11250 0.11325 0.11561 0.11799 Eigenvalues --- 0.12304 0.12425 0.12567 0.12760 0.14627 Eigenvalues --- 0.17333 0.17571 0.17648 0.18272 0.18484 Eigenvalues --- 0.18949 0.19141 0.19745 0.19993 0.21881 Eigenvalues --- 0.21983 0.23253 0.24861 0.25535 0.27274 Eigenvalues --- 0.28044 0.31628 0.32105 0.32428 0.32882 Eigenvalues --- 0.33073 0.33824 0.34172 0.34741 0.35177 Eigenvalues --- 0.35338 0.35480 0.35523 0.35593 0.35868 Eigenvalues --- 0.36164 0.36523 0.36594 0.37175 0.38676 Eigenvalues --- 0.39376 0.40349 0.40767 0.42823 0.43696 Eigenvalues --- 0.44082 0.44489 0.45868 0.46123 0.48494 Eigenvalues --- 0.48569 0.51844 0.51879 0.52132 0.64430 Eigenvalues --- 1.46086 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D26 D32 1 0.80494 0.25025 -0.19465 -0.15410 -0.15006 D36 D35 D33 D41 D27 1 -0.14091 0.13271 -0.12650 0.12148 0.11861 RFO step: Lambda0=1.915056650D-08 Lambda=-4.17807739D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00641614 RMS(Int)= 0.00004339 Iteration 2 RMS(Cart)= 0.00004323 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69782 0.00001 0.00000 0.00000 0.00000 2.69782 R2 2.05483 0.00000 0.00000 0.00000 0.00000 2.05483 R3 2.06512 0.00000 0.00000 0.00004 0.00004 2.06516 R4 2.06512 -0.00000 0.00000 -0.00003 -0.00003 2.06509 R5 2.57952 0.00001 0.00000 0.00007 0.00007 2.57960 R6 2.63811 -0.00004 0.00000 -0.00008 -0.00008 2.63802 R7 2.64132 -0.00002 0.00000 0.00002 0.00002 2.64134 R8 2.63100 0.00002 0.00000 0.00005 0.00005 2.63105 R9 2.04297 0.00001 0.00000 0.00000 0.00000 2.04297 R10 2.64027 -0.00007 0.00000 -0.00019 -0.00019 2.64008 R11 2.04279 -0.00007 0.00000 -0.00004 -0.00004 2.04275 R12 2.80284 0.00013 0.00000 0.00018 0.00018 2.80303 R13 2.65318 0.00001 0.00000 0.00001 0.00001 2.65320 R14 2.61077 0.00030 0.00000 0.00017 0.00017 2.61094 R15 2.04368 -0.00001 0.00000 0.00013 0.00013 2.04381 R16 4.19840 -0.00000 0.00000 -0.00237 -0.00237 4.19603 R17 2.69926 0.00018 0.00000 0.00004 0.00004 2.69930 R18 2.05287 0.00000 0.00000 0.00003 0.00003 2.05290 R19 2.69110 -0.00001 0.00000 0.00001 0.00001 2.69111 R20 2.68997 0.00002 0.00000 -0.00000 -0.00000 2.68996 R21 2.59467 0.00002 0.00000 0.00002 0.00002 2.59469 R22 2.04827 -0.00000 0.00000 0.00000 0.00000 2.04827 R23 2.65281 -0.00003 0.00000 0.00003 0.00003 2.65284 R24 2.04192 -0.00000 0.00000 0.00000 0.00000 2.04192 R25 2.65328 -0.00002 0.00000 0.00000 0.00000 2.65328 R26 2.68524 0.00003 0.00000 -0.00002 -0.00002 2.68523 R27 2.59592 0.00002 0.00000 -0.00000 -0.00000 2.59592 R28 2.04219 -0.00000 0.00000 -0.00001 -0.00001 2.04218 R29 2.04088 -0.00003 0.00000 -0.00000 -0.00000 2.04087 R30 2.35508 0.00000 0.00000 0.00003 0.00003 2.35510 R31 2.35495 -0.00001 0.00000 0.00002 0.00002 2.35496 R32 4.39665 0.00002 0.00000 -0.00112 -0.00112 4.39553 R33 2.61729 0.00001 0.00000 0.00002 0.00002 2.61731 R34 2.04619 0.00000 0.00000 0.00001 0.00001 2.04620 R35 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04744 R36 1.82330 0.00000 0.00000 0.00008 0.00008 1.82338 A1 1.84722 0.00001 0.00000 0.00003 0.00003 1.84724 A2 1.94047 0.00000 0.00000 0.00002 0.00002 1.94049 A3 1.94045 0.00000 0.00000 -0.00000 -0.00000 1.94045 A4 1.91091 -0.00000 0.00000 -0.00006 -0.00006 1.91085 A5 1.91065 -0.00000 0.00000 0.00004 0.00004 1.91069 A6 1.91293 -0.00000 0.00000 -0.00003 -0.00003 1.91290 A7 2.06508 -0.00002 0.00000 -0.00008 -0.00008 2.06501 A8 2.17501 -0.00000 0.00000 -0.00001 -0.00001 2.17499 A9 2.02627 0.00003 0.00000 0.00005 0.00005 2.02632 A10 2.08191 -0.00002 0.00000 -0.00004 -0.00004 2.08187 A11 2.09046 0.00001 0.00000 0.00005 0.00005 2.09051 A12 2.11191 -0.00001 0.00000 0.00002 0.00002 2.11193 A13 2.08081 -0.00000 0.00000 -0.00007 -0.00007 2.08074 A14 2.12642 0.00004 0.00000 -0.00002 -0.00002 2.12640 A15 2.09561 -0.00004 0.00000 0.00023 0.00023 2.09585 A16 2.06069 -0.00000 0.00000 -0.00020 -0.00020 2.06049 A17 2.12498 0.00025 0.00000 0.00040 0.00040 2.12538 A18 2.04821 -0.00006 0.00000 0.00004 0.00004 2.04825 A19 2.10352 -0.00018 0.00000 -0.00026 -0.00026 2.10326 A20 2.21198 0.00056 0.00000 -0.00055 -0.00055 2.21143 A21 1.98309 -0.00019 0.00000 0.00040 0.00040 1.98348 A22 1.72753 -0.00031 0.00000 -0.00060 -0.00060 1.72693 A23 2.00449 -0.00033 0.00000 -0.00037 -0.00037 2.00412 A24 1.89269 0.00008 0.00000 0.00143 0.00143 1.89412 A25 2.26547 0.00084 0.00000 0.00022 0.00022 2.26569 A26 2.01666 -0.00043 0.00000 0.00003 0.00003 2.01669 A27 1.99539 -0.00040 0.00000 -0.00015 -0.00015 1.99524 A28 2.07301 -0.00020 0.00000 0.00008 0.00008 2.07309 A29 2.17721 0.00026 0.00000 -0.00004 -0.00004 2.17717 A30 2.03182 -0.00006 0.00000 -0.00003 -0.00003 2.03179 A31 2.13432 0.00004 0.00000 -0.00002 -0.00002 2.13430 A32 2.06977 -0.00002 0.00000 0.00002 0.00002 2.06979 A33 2.07907 -0.00002 0.00000 0.00000 0.00000 2.07907 A34 2.08625 -0.00000 0.00000 0.00002 0.00002 2.08627 A35 2.10993 0.00000 0.00000 0.00002 0.00002 2.10995 A36 2.08700 -0.00000 0.00000 -0.00004 -0.00004 2.08696 A37 2.09332 -0.00001 0.00000 0.00000 0.00000 2.09333 A38 2.09508 0.00001 0.00000 0.00005 0.00005 2.09513 A39 2.09471 -0.00000 0.00000 -0.00005 -0.00005 2.09466 A40 2.09577 -0.00000 0.00000 -0.00006 -0.00006 2.09571 A41 2.08265 0.00000 0.00000 0.00004 0.00004 2.08268 A42 2.10469 0.00000 0.00000 0.00002 0.00002 2.10470 A43 2.12440 0.00003 0.00000 0.00007 0.00007 2.12447 A44 2.08493 -0.00003 0.00000 -0.00023 -0.00023 2.08470 A45 2.07364 -0.00001 0.00000 0.00016 0.00016 2.07380 A46 2.07865 0.00001 0.00000 0.00005 0.00005 2.07870 A47 2.07892 -0.00001 0.00000 -0.00003 -0.00003 2.07890 A48 2.12561 0.00000 0.00000 -0.00003 -0.00003 2.12559 A49 2.12121 0.00004 0.00000 -0.00001 -0.00001 2.12120 A50 2.08531 -0.00002 0.00000 -0.00001 -0.00001 2.08530 A51 2.07655 -0.00002 0.00000 0.00002 0.00002 2.07657 A52 2.09801 -0.00000 0.00000 -0.00001 -0.00001 2.09799 A53 2.07747 0.00000 0.00000 0.00003 0.00003 2.07750 A54 2.10769 0.00000 0.00000 -0.00002 -0.00002 2.10767 A55 1.59783 -0.00004 0.00000 0.00139 0.00139 1.59922 A56 1.58678 -0.00007 0.00000 -0.01068 -0.01068 1.57610 D1 -3.13574 -0.00001 0.00000 -0.00748 -0.00748 3.13996 D2 -1.06224 -0.00001 0.00000 -0.00753 -0.00753 -1.06977 D3 1.07426 -0.00001 0.00000 -0.00755 -0.00755 1.06671 D4 -0.00979 0.00003 0.00000 0.00780 0.00780 -0.00198 D5 3.12910 0.00002 0.00000 0.00703 0.00703 3.13614 D6 3.14114 0.00000 0.00000 -0.00073 -0.00073 3.14041 D7 -0.00405 0.00001 0.00000 -0.00046 -0.00046 -0.00451 D8 0.00233 0.00001 0.00000 0.00006 0.00006 0.00239 D9 3.14032 0.00002 0.00000 0.00033 0.00033 3.14066 D10 3.13775 0.00000 0.00000 0.00054 0.00054 3.13829 D11 -0.01152 0.00002 0.00000 0.00080 0.00080 -0.01072 D12 -0.00639 -0.00001 0.00000 -0.00018 -0.00018 -0.00658 D13 3.12753 0.00001 0.00000 0.00007 0.00007 3.12760 D14 0.01085 0.00001 0.00000 -0.00004 -0.00004 0.01081 D15 3.11921 0.00002 0.00000 0.00029 0.00029 3.11950 D16 -3.12721 -0.00000 0.00000 -0.00031 -0.00031 -3.12752 D17 -0.01885 0.00001 0.00000 0.00002 0.00002 -0.01883 D18 -3.03931 -0.00009 0.00000 -0.00144 -0.00144 -3.04075 D19 -0.01920 -0.00003 0.00000 0.00014 0.00014 -0.01905 D20 0.13488 -0.00010 0.00000 -0.00177 -0.00177 0.13311 D21 -3.12819 -0.00004 0.00000 -0.00019 -0.00019 -3.12838 D22 -2.64236 -0.00002 0.00000 0.00276 0.00276 -2.63960 D23 0.95307 0.00000 0.00000 0.00416 0.00416 0.95723 D24 -0.52750 0.00014 0.00000 0.00383 0.00383 -0.52366 D25 0.62450 -0.00009 0.00000 0.00111 0.00111 0.62562 D26 -2.06325 -0.00007 0.00000 0.00250 0.00250 -2.06074 D27 2.73937 0.00007 0.00000 0.00218 0.00218 2.74155 D28 0.01500 0.00003 0.00000 -0.00027 -0.00027 0.01473 D29 -3.11068 -0.00000 0.00000 -0.00026 -0.00026 -3.11094 D30 3.03668 0.00012 0.00000 0.00134 0.00134 3.03802 D31 -0.08900 0.00009 0.00000 0.00135 0.00135 -0.08765 D32 0.53777 -0.00009 0.00000 -0.00038 -0.00038 0.53738 D33 -2.72587 -0.00000 0.00000 0.00067 0.00067 -2.72520 D34 -3.06240 -0.00008 0.00000 -0.00162 -0.00162 -3.06402 D35 -0.04285 0.00000 0.00000 -0.00057 -0.00057 -0.04341 D36 -1.50455 -0.00013 0.00000 -0.00053 -0.00053 -1.50508 D37 1.51500 -0.00005 0.00000 0.00053 0.00053 1.51553 D38 -2.76172 -0.00024 0.00000 -0.02538 -0.02538 -2.78710 D39 -0.42797 0.00027 0.00000 -0.02563 -0.02563 -0.45360 D40 -3.04152 0.00014 0.00000 0.00376 0.00376 -3.03776 D41 0.15330 0.00014 0.00000 0.00348 0.00348 0.15678 D42 0.22091 0.00006 0.00000 0.00270 0.00270 0.22361 D43 -2.86745 0.00006 0.00000 0.00242 0.00242 -2.86503 D44 -3.12332 0.00001 0.00000 -0.00075 -0.00075 -3.12406 D45 0.02621 0.00001 0.00000 -0.00055 -0.00055 0.02566 D46 -0.03056 0.00002 0.00000 -0.00049 -0.00049 -0.03105 D47 3.11897 0.00002 0.00000 -0.00030 -0.00030 3.11867 D48 3.11671 -0.00003 0.00000 0.00078 0.00078 3.11749 D49 -0.00236 -0.00002 0.00000 0.00056 0.00056 -0.00180 D50 0.02721 -0.00003 0.00000 0.00051 0.00051 0.02772 D51 -3.09185 -0.00002 0.00000 0.00029 0.00029 -3.09157 D52 0.01085 -0.00000 0.00000 0.00005 0.00005 0.01091 D53 -3.13001 0.00000 0.00000 0.00038 0.00038 -3.12964 D54 -3.13872 -0.00000 0.00000 -0.00015 -0.00015 -3.13886 D55 0.00360 0.00000 0.00000 0.00018 0.00018 0.00378 D56 0.01351 -0.00001 0.00000 0.00040 0.00040 0.01391 D57 -3.14030 -0.00003 0.00000 0.00045 0.00045 -3.13985 D58 -3.12880 -0.00002 0.00000 0.00008 0.00008 -3.12872 D59 0.00058 -0.00003 0.00000 0.00013 0.00013 0.00071 D60 -0.01668 0.00000 0.00000 -0.00038 -0.00038 -0.01706 D61 3.11105 -0.00001 0.00000 -0.00061 -0.00061 3.11043 D62 3.13713 0.00002 0.00000 -0.00044 -0.00044 3.13669 D63 -0.01833 0.00000 0.00000 -0.00067 -0.00067 -0.01900 D64 -0.03050 0.00013 0.00000 -0.00068 -0.00068 -0.03118 D65 3.11074 0.00013 0.00000 -0.00076 -0.00076 3.10998 D66 3.09886 0.00012 0.00000 -0.00063 -0.00063 3.09823 D67 -0.04308 0.00011 0.00000 -0.00071 -0.00071 -0.04379 D68 -0.00447 0.00002 0.00000 -0.00009 -0.00009 -0.00455 D69 3.11473 0.00001 0.00000 0.00013 0.00013 3.11487 D70 -3.13202 0.00003 0.00000 0.00015 0.00015 -3.13187 D71 -0.01282 0.00002 0.00000 0.00036 0.00036 -0.01245 D72 1.59872 0.00005 0.00000 0.02363 0.02363 1.62234 D73 -0.00251 -0.00001 0.00000 0.00030 0.00030 -0.00222 D74 -3.13630 -0.00003 0.00000 0.00004 0.00004 -3.13626 D75 3.12325 0.00002 0.00000 0.00028 0.00028 3.12353 D76 -0.01054 0.00001 0.00000 0.00002 0.00002 -0.01051 Item Value Threshold Converged? Maximum Force 0.000844 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.037954 0.001800 NO RMS Displacement 0.006424 0.001200 NO Predicted change in Energy=-2.084407D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.164626 0.295932 0.993404 2 8 0 -0.242538 -0.704819 1.425106 3 6 0 0.956430 -0.302227 1.938716 4 6 0 1.354713 1.028946 2.073306 5 6 0 2.603160 1.325939 2.613351 6 6 0 3.487893 0.323700 3.019017 7 6 0 4.762580 0.639321 3.708746 8 6 0 5.926594 -0.104181 3.673730 9 6 0 6.450354 -0.934965 2.636507 10 6 0 7.620592 -1.703024 2.898447 11 6 0 8.196519 -2.509481 1.948079 12 6 0 7.630868 -2.579821 0.665190 13 6 0 6.494037 -1.815316 0.357743 14 6 0 5.923164 -1.014277 1.316643 15 1 0 5.064278 -0.415777 1.051165 16 1 0 6.083919 -1.854776 -0.641311 17 7 0 8.216810 -3.412551 -0.325951 18 8 0 9.252569 -4.047845 -0.048848 19 8 0 7.680869 -3.488181 -1.448468 20 1 0 9.078441 -3.091227 2.174687 21 1 0 8.064360 -1.651796 3.886011 22 1 0 6.598052 0.036752 4.516008 23 1 0 4.637338 1.245375 4.595728 24 6 0 3.061239 -1.007048 2.883655 25 6 0 1.820667 -1.319628 2.353034 26 1 0 1.502137 -2.350912 2.258854 27 1 0 3.708031 -1.810198 3.213916 28 1 0 2.924937 2.354189 2.700941 29 1 0 0.708809 1.837747 1.761193 30 1 0 -2.035269 -0.241621 0.625445 31 1 0 -1.459982 0.944499 1.821907 32 1 0 -0.742170 0.900592 0.187102 33 8 0 5.165548 2.624055 2.798347 34 1 0 6.102004 2.568114 3.024022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427626 0.000000 3 C 2.397976 1.365064 0.000000 4 C 2.837352 2.444855 1.395982 0.000000 5 C 4.228635 3.692412 2.412007 1.392291 0.000000 6 C 5.074427 4.185035 2.822612 2.437663 1.397068 7 C 6.528612 5.663297 4.301895 3.800004 2.516829 8 C 7.591419 6.593578 5.268019 4.974679 3.770260 9 C 7.886876 6.805532 5.574089 5.489963 4.462412 10 C 9.208966 8.062007 6.877090 6.885184 5.867752 11 C 9.819001 8.645692 7.569078 7.703666 6.814595 12 C 9.259503 8.129184 7.166409 7.375372 6.657938 13 C 7.969728 6.910421 5.954327 6.119284 5.485816 14 C 7.215116 6.174416 5.055930 5.061427 4.263858 15 H 6.269698 5.327821 4.204171 4.110094 3.395748 16 H 7.735583 6.754002 5.946267 6.168500 5.729351 17 N 10.173735 9.053098 8.216808 8.518903 7.912386 18 O 11.334577 10.173761 9.316972 9.625667 8.954300 19 O 9.925978 8.876087 8.175659 8.533908 8.090566 20 H 10.853050 9.650776 8.590766 8.754547 7.850672 21 H 9.865850 8.715353 7.492394 7.449272 6.349116 22 H 8.528486 7.543028 6.211701 5.868888 4.608825 23 H 6.894995 6.137531 4.796234 4.145489 2.841511 24 C 4.809235 3.624038 2.412447 2.777440 2.392850 25 C 3.656583 2.344324 1.397737 2.410635 2.771116 26 H 3.964691 2.539419 2.144153 3.388157 3.854498 27 H 5.754063 4.475344 3.386948 3.860032 3.378872 28 H 4.886371 4.584559 3.393015 2.148440 1.080976 29 H 2.544888 2.735445 2.161555 1.081094 2.139319 30 H 1.087372 2.016902 3.267816 3.899054 5.284321 31 H 1.092836 2.088030 2.721584 2.827162 4.157043 32 H 1.092798 2.087973 2.720326 2.823324 4.154376 33 O 6.982053 6.497275 5.197957 4.194343 2.878395 34 H 7.879730 7.315863 5.991134 5.080322 3.735446 6 7 8 9 10 6 C 0.000000 7 C 1.483297 0.000000 8 C 2.561053 1.381648 0.000000 9 C 3.241408 2.544927 1.428411 0.000000 10 C 4.604492 3.783040 2.454993 1.424073 0.000000 11 C 5.598659 4.980647 3.730402 2.449925 1.373050 12 C 5.579890 5.277612 4.252606 2.825820 2.399233 13 C 4.549140 4.500268 3.774354 2.443296 2.781531 14 C 3.258650 3.131053 2.526686 1.423468 2.420277 15 H 2.627595 2.875238 2.778224 2.168887 3.406493 16 H 4.988297 5.185504 4.659283 3.424094 3.861901 17 N 6.892825 6.680430 5.673434 4.246759 3.697932 18 O 7.858351 7.499935 6.361775 4.975295 4.104642 19 O 7.215948 7.221464 6.384814 4.971932 4.699585 20 H 6.605214 5.907367 4.593878 3.430683 2.139220 21 H 5.059478 4.022734 2.647682 2.163359 1.083899 22 H 3.463583 2.093733 1.086347 2.120984 2.586293 23 H 2.157945 1.081538 2.081721 3.446658 4.524779 24 C 1.404011 2.507163 3.106388 3.398879 4.612190 25 C 2.433866 3.785537 4.481092 4.654280 5.838116 26 H 3.416815 4.655553 5.159990 5.160657 6.185816 27 H 2.154059 2.712393 2.836186 2.935944 3.926721 28 H 2.130957 2.708020 3.999981 4.821955 6.208797 29 H 3.405549 4.654272 5.886778 6.435793 7.848767 30 H 6.045999 7.516220 8.526559 8.748194 10.026858 31 H 5.128346 6.509499 7.687034 8.171253 9.519724 32 H 5.123083 6.540070 7.592007 7.816729 9.168751 33 O 2.855670 2.220445 2.964583 3.787286 4.976030 34 H 3.445431 2.446047 2.755730 3.541621 4.534810 11 12 13 14 15 11 C 0.000000 12 C 1.403821 0.000000 13 C 2.430942 1.404057 0.000000 14 C 2.793294 2.406569 1.373700 0.000000 15 H 3.872853 3.379267 2.117488 1.079984 0.000000 16 H 3.405387 2.150741 1.080677 2.136789 2.444353 17 N 2.446867 1.420960 2.446741 3.702789 4.562407 18 O 2.733042 2.301055 3.571973 4.706595 5.651878 19 O 3.572154 2.301123 2.733028 4.105554 4.747039 20 H 1.080539 2.153041 3.407107 3.873724 4.953165 21 H 2.123363 3.379768 3.865401 3.404820 4.308664 22 H 3.953816 4.768854 4.553257 3.434541 3.816069 23 H 5.811778 6.248398 5.547584 4.184707 3.937719 24 C 5.431732 5.317585 4.337930 3.262850 2.778451 25 C 6.498557 6.180238 5.105614 4.242385 3.610100 26 H 6.703468 6.336679 5.368441 4.713792 4.229907 27 H 4.715704 4.740989 3.989935 3.023235 2.908833 28 H 7.211912 7.115794 5.967732 4.717224 3.869270 29 H 8.660203 8.284385 6.984512 5.959963 4.955060 30 H 10.563241 9.944997 8.677399 8.025672 7.114432 31 H 10.256409 9.818472 8.545571 7.655256 6.708977 32 H 9.727786 9.080177 7.730975 7.026326 6.016168 33 O 6.021872 6.140724 5.237313 4.000860 3.507632 34 H 5.597019 5.865386 5.145600 3.972487 3.724601 16 17 18 19 20 16 H 0.000000 17 N 2.659950 0.000000 18 O 3.898834 1.246267 0.000000 19 O 2.422759 1.246193 2.177705 0.000000 20 H 4.292530 2.664366 2.426838 3.903592 0.000000 21 H 4.945704 4.567726 4.757731 5.654736 2.455392 22 H 5.517259 6.161383 6.675949 7.012319 4.627998 23 H 6.255407 7.663669 8.419656 8.258447 6.662654 24 C 4.720236 6.532069 7.495237 6.801786 6.407274 25 C 5.237156 7.243475 8.273172 7.314097 7.472996 26 H 5.445166 7.272903 8.262824 7.294817 7.612853 27 H 4.528753 5.952082 6.811357 6.351133 5.618037 28 H 6.234196 8.391739 9.412029 8.600568 8.233779 29 H 6.949717 9.396375 10.531489 9.342219 9.721960 30 H 8.374256 10.773350 11.931358 10.452015 11.577347 31 H 8.415095 10.827626 11.965867 10.672355 11.290257 32 H 7.407686 9.956392 11.155156 9.637635 10.785617 33 O 5.721414 7.450641 8.326134 7.856316 6.954433 34 H 5.744298 7.173777 7.946037 7.692509 6.450480 21 22 23 24 25 21 H 0.000000 22 H 2.323392 0.000000 23 H 4.543323 2.304674 0.000000 24 C 5.143116 4.032758 3.238624 0.000000 25 C 6.437706 5.416791 4.420695 1.385022 0.000000 26 H 6.796998 6.063335 5.312602 2.151080 1.083457 27 H 4.410715 3.668636 3.479877 1.082803 2.131648 28 H 6.623139 4.707096 2.784242 3.368957 3.851932 29 H 8.414029 6.746537 4.880454 3.858329 3.399341 30 H 10.706185 9.473553 7.905567 5.626703 4.360609 31 H 10.085354 8.544829 6.705365 5.037588 4.021321 32 H 9.886940 8.565308 6.963761 5.037501 4.023528 33 O 5.279112 3.420024 2.326014 4.197654 5.190295 34 H 4.733023 2.979913 2.522925 4.695502 5.821908 26 27 28 29 30 26 H 0.000000 27 H 2.463835 0.000000 28 H 4.935359 4.268314 0.000000 29 H 4.292074 4.940976 2.461922 0.000000 30 H 4.430618 6.492004 5.970725 3.625419 0.000000 31 H 4.452506 6.019502 4.689077 2.346324 1.780268 32 H 4.461094 6.026133 4.677606 2.336956 1.780141 33 O 6.201768 4.686113 2.258905 4.642896 8.048936 34 H 6.777985 4.993675 3.200610 5.587014 8.936611 31 32 33 34 31 H 0.000000 32 H 1.785993 0.000000 33 O 6.904491 6.685062 0.000000 34 H 7.827187 7.594173 0.964889 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.610235 -2.201348 0.402814 2 8 0 4.459371 -2.138671 -0.439622 3 6 0 3.640648 -1.051165 -0.337520 4 6 0 3.844512 0.015414 0.539757 5 6 0 2.943724 1.076871 0.558883 6 6 0 1.820982 1.105607 -0.272035 7 6 0 0.931617 2.290604 -0.342618 8 6 0 -0.418116 2.293721 -0.637849 9 6 0 -1.412675 1.300949 -0.381700 10 6 0 -2.723431 1.492774 -0.904295 11 6 0 -3.739042 0.595155 -0.685019 12 6 0 -3.495406 -0.549737 0.089950 13 6 0 -2.224382 -0.760772 0.647927 14 6 0 -1.213921 0.141407 0.419686 15 1 0 -0.251315 -0.027774 0.879177 16 1 0 -2.055723 -1.630499 1.266792 17 7 0 -4.538057 -1.486850 0.321952 18 8 0 -5.671957 -1.259293 -0.142451 19 8 0 -4.293787 -2.514107 0.983822 20 1 0 -4.722682 0.757719 -1.101660 21 1 0 -2.919629 2.375764 -1.501515 22 1 0 -0.808979 3.226862 -1.033606 23 1 0 1.450739 3.208987 -0.580969 24 6 0 1.642588 0.027067 -1.153042 25 6 0 2.531763 -1.034259 -1.188259 26 1 0 2.384618 -1.857837 -1.876696 27 1 0 0.799590 0.027959 -1.832613 28 1 0 3.085526 1.895475 1.250467 29 1 0 4.692318 0.030622 1.210397 30 1 0 6.106885 -3.137092 0.157663 31 1 0 6.288301 -1.366800 0.207758 32 1 0 5.327188 -2.204739 1.458314 33 8 0 1.202981 3.049700 1.726321 34 1 0 0.382112 3.554544 1.678184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5546030 0.1545322 0.1312296 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1419.1912390003 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.02D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.23D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000092 -0.000058 0.000212 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20988075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2529 2341. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 668. Iteration 1 A^-1*A deviation from orthogonality is 1.07D-14 for 2313 2274. Error on total polarization charges = 0.02540 SCF Done: E(RB3LYP) = -935.941696785 A.U. after 12 cycles NFock= 12 Conv=0.91D-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 -0.000005492 -0.000003125 0.000023475 2 8 0.000011365 -0.000001760 -0.000042822 3 6 0.000003690 0.000004759 0.000019665 4 6 0.000004417 -0.000007131 -0.000052731 5 6 0.000040854 -0.000071566 -0.000123887 6 6 -0.000332357 0.000601588 0.000236426 7 6 0.000124770 -0.000486865 -0.000167430 8 6 0.000177219 0.000280141 -0.000205738 9 6 0.000100697 -0.000192873 0.000132957 10 6 -0.000055719 -0.000018079 0.000036864 11 6 0.000094152 0.000103180 -0.000068274 12 6 -0.000049583 -0.000029478 0.000055040 13 6 -0.000055316 -0.000098786 0.000017194 14 6 0.000066445 -0.000045231 -0.000018336 15 1 -0.000020447 -0.000030617 0.000014206 16 1 0.000013152 0.000016418 -0.000007371 17 7 0.000041069 0.000015883 -0.000033023 18 8 -0.000074199 -0.000096184 0.000048272 19 8 0.000064754 0.000092085 -0.000033160 20 1 -0.000016961 -0.000021535 0.000009969 21 1 -0.000013554 -0.000018234 0.000006106 22 1 0.000017386 0.000083595 -0.000030618 23 1 0.000033118 -0.000083501 0.000030147 24 6 0.000008079 -0.000003925 0.000052276 25 6 0.000003488 0.000008407 -0.000027284 26 1 0.000007863 0.000000170 -0.000020341 27 1 -0.000006070 0.000004137 0.000023013 28 1 -0.000079810 -0.000041046 0.000060586 29 1 -0.000010034 0.000003041 0.000010405 30 1 -0.000005633 0.000002326 0.000008158 31 1 0.000007640 0.000008728 -0.000004865 32 1 -0.000003939 -0.000005642 -0.000007038 33 8 -0.000093749 0.000053383 0.000067090 34 1 0.000002703 -0.000022264 -0.000008934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601588 RMS 0.000108357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000688947 RMS 0.000102363 Search for a saddle point. Step number 77 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 35 36 41 42 43 44 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 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 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01399 0.00097 0.00214 0.00423 0.00625 Eigenvalues --- 0.01022 0.01258 0.01285 0.01527 0.01562 Eigenvalues --- 0.01739 0.01773 0.01804 0.01858 0.02005 Eigenvalues --- 0.02090 0.02200 0.02284 0.02330 0.02448 Eigenvalues --- 0.02535 0.02600 0.02672 0.02820 0.02891 Eigenvalues --- 0.03055 0.03224 0.03752 0.04242 0.06063 Eigenvalues --- 0.08520 0.08557 0.09736 0.10858 0.10907 Eigenvalues --- 0.11019 0.11249 0.11323 0.11562 0.11799 Eigenvalues --- 0.12360 0.12425 0.12566 0.12760 0.14632 Eigenvalues --- 0.17334 0.17570 0.17646 0.18272 0.18489 Eigenvalues --- 0.18966 0.19148 0.19750 0.19997 0.21881 Eigenvalues --- 0.21983 0.23258 0.24863 0.25530 0.27274 Eigenvalues --- 0.28042 0.31628 0.32106 0.32430 0.32882 Eigenvalues --- 0.33073 0.33824 0.34172 0.34741 0.35177 Eigenvalues --- 0.35339 0.35482 0.35523 0.35593 0.35868 Eigenvalues --- 0.36164 0.36523 0.36593 0.37175 0.38680 Eigenvalues --- 0.39374 0.40351 0.40767 0.42825 0.43696 Eigenvalues --- 0.44075 0.44478 0.45864 0.46123 0.48494 Eigenvalues --- 0.48570 0.51844 0.51879 0.52132 0.64430 Eigenvalues --- 1.43641 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D26 D32 1 0.80522 0.24955 -0.19188 -0.15351 -0.14960 D36 D35 D33 D41 D27 1 -0.14098 0.13210 -0.12719 0.12228 0.11981 RFO step: Lambda0=8.985250270D-10 Lambda=-2.17094316D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00187809 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69782 -0.00000 0.00000 -0.00001 -0.00001 2.69781 R2 2.05483 0.00000 0.00000 0.00000 0.00000 2.05484 R3 2.06516 -0.00000 0.00000 0.00000 0.00000 2.06516 R4 2.06509 0.00000 0.00000 -0.00001 -0.00001 2.06508 R5 2.57960 0.00001 0.00000 0.00000 0.00000 2.57960 R6 2.63802 -0.00002 0.00000 0.00001 0.00001 2.63803 R7 2.64134 -0.00003 0.00000 -0.00002 -0.00002 2.64132 R8 2.63105 0.00003 0.00000 0.00002 0.00002 2.63107 R9 2.04297 0.00000 0.00000 0.00000 0.00000 2.04298 R10 2.64008 -0.00000 0.00000 0.00006 0.00006 2.64014 R11 2.04275 -0.00006 0.00000 0.00003 0.00003 2.04278 R12 2.80303 0.00014 0.00000 0.00004 0.00004 2.80307 R13 2.65320 0.00001 0.00000 0.00000 0.00000 2.65320 R14 2.61094 0.00022 0.00000 -0.00009 -0.00009 2.61084 R15 2.04381 -0.00003 0.00000 0.00001 0.00001 2.04382 R16 4.19603 -0.00002 0.00000 0.00086 0.00086 4.19690 R17 2.69930 0.00010 0.00000 -0.00006 -0.00006 2.69925 R18 2.05290 -0.00000 0.00000 -0.00000 -0.00000 2.05290 R19 2.69111 -0.00001 0.00000 -0.00004 -0.00004 2.69106 R20 2.68996 0.00001 0.00000 -0.00002 -0.00002 2.68994 R21 2.59469 0.00000 0.00000 0.00000 0.00000 2.59469 R22 2.04827 -0.00000 0.00000 -0.00000 -0.00000 2.04827 R23 2.65284 -0.00003 0.00000 -0.00002 -0.00002 2.65282 R24 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R25 2.65328 -0.00001 0.00000 0.00001 0.00001 2.65329 R26 2.68523 0.00002 0.00000 0.00003 0.00003 2.68526 R27 2.59592 0.00002 0.00000 0.00001 0.00001 2.59593 R28 2.04218 0.00000 0.00000 0.00000 0.00000 2.04219 R29 2.04087 -0.00000 0.00000 0.00005 0.00005 2.04092 R30 2.35510 -0.00000 0.00000 -0.00002 -0.00002 2.35509 R31 2.35496 -0.00000 0.00000 -0.00001 -0.00001 2.35495 R32 4.39553 0.00001 0.00000 0.00127 0.00127 4.39680 R33 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R34 2.04620 0.00000 0.00000 0.00001 0.00001 2.04621 R35 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R36 1.82338 0.00000 0.00000 0.00001 0.00001 1.82338 A1 1.84724 0.00000 0.00000 -0.00001 -0.00001 1.84724 A2 1.94049 0.00000 0.00000 0.00002 0.00002 1.94051 A3 1.94045 -0.00000 0.00000 -0.00001 -0.00001 1.94044 A4 1.91085 -0.00000 0.00000 -0.00001 -0.00001 1.91084 A5 1.91069 -0.00000 0.00000 0.00000 0.00000 1.91070 A6 1.91290 -0.00000 0.00000 0.00000 0.00000 1.91291 A7 2.06501 0.00000 0.00000 0.00004 0.00004 2.06504 A8 2.17499 0.00001 0.00000 0.00002 0.00002 2.17501 A9 2.02632 0.00000 0.00000 -0.00002 -0.00002 2.02631 A10 2.08187 -0.00002 0.00000 -0.00000 -0.00000 2.08186 A11 2.09051 0.00001 0.00000 0.00003 0.00003 2.09055 A12 2.11193 -0.00001 0.00000 -0.00002 -0.00002 2.11191 A13 2.08074 -0.00000 0.00000 -0.00002 -0.00002 2.08072 A14 2.12640 0.00003 0.00000 -0.00004 -0.00004 2.12635 A15 2.09585 -0.00005 0.00000 -0.00003 -0.00003 2.09581 A16 2.06049 0.00002 0.00000 0.00008 0.00008 2.06057 A17 2.12538 0.00029 0.00000 0.00029 0.00029 2.12567 A18 2.04825 -0.00007 0.00000 -0.00001 -0.00001 2.04824 A19 2.10326 -0.00022 0.00000 -0.00024 -0.00024 2.10302 A20 2.21143 0.00049 0.00000 -0.00003 -0.00003 2.21140 A21 1.98348 -0.00017 0.00000 0.00007 0.00007 1.98355 A22 1.72693 -0.00029 0.00000 -0.00023 -0.00023 1.72670 A23 2.00412 -0.00029 0.00000 -0.00006 -0.00006 2.00406 A24 1.89412 0.00008 0.00000 0.00009 0.00009 1.89421 A25 2.26569 0.00069 0.00000 -0.00007 -0.00007 2.26561 A26 2.01669 -0.00037 0.00000 -0.00004 -0.00004 2.01665 A27 1.99524 -0.00031 0.00000 0.00011 0.00011 1.99535 A28 2.07309 -0.00015 0.00000 0.00008 0.00008 2.07317 A29 2.17717 0.00019 0.00000 -0.00014 -0.00014 2.17703 A30 2.03179 -0.00003 0.00000 0.00008 0.00008 2.03187 A31 2.13430 0.00003 0.00000 -0.00003 -0.00003 2.13427 A32 2.06979 -0.00001 0.00000 0.00001 0.00001 2.06980 A33 2.07907 -0.00001 0.00000 0.00002 0.00002 2.07909 A34 2.08627 -0.00000 0.00000 -0.00001 -0.00001 2.08627 A35 2.10995 -0.00000 0.00000 -0.00001 -0.00001 2.10994 A36 2.08696 0.00000 0.00000 0.00002 0.00002 2.08697 A37 2.09333 0.00000 0.00000 0.00003 0.00003 2.09335 A38 2.09513 -0.00001 0.00000 -0.00006 -0.00006 2.09507 A39 2.09466 0.00001 0.00000 0.00004 0.00004 2.09470 A40 2.09571 -0.00001 0.00000 -0.00001 -0.00001 2.09570 A41 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A42 2.10470 0.00000 0.00000 0.00001 0.00001 2.10472 A43 2.12447 0.00001 0.00000 -0.00005 -0.00005 2.12442 A44 2.08470 -0.00001 0.00000 0.00003 0.00003 2.08473 A45 2.07380 -0.00000 0.00000 0.00003 0.00003 2.07383 A46 2.07870 -0.00001 0.00000 -0.00004 -0.00004 2.07866 A47 2.07890 0.00000 0.00000 0.00002 0.00002 2.07892 A48 2.12559 0.00001 0.00000 0.00001 0.00001 2.12560 A49 2.12120 0.00004 0.00000 0.00003 0.00003 2.12123 A50 2.08530 -0.00002 0.00000 -0.00005 -0.00005 2.08525 A51 2.07657 -0.00002 0.00000 0.00002 0.00002 2.07660 A52 2.09799 0.00000 0.00000 -0.00001 -0.00001 2.09799 A53 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07749 A54 2.10767 -0.00000 0.00000 0.00001 0.00001 2.10768 A55 1.59922 -0.00002 0.00000 0.00022 0.00022 1.59944 A56 1.57610 -0.00003 0.00000 0.00005 0.00005 1.57615 D1 3.13996 0.00002 0.00000 -0.00233 -0.00233 3.13763 D2 -1.06977 0.00002 0.00000 -0.00233 -0.00233 -1.07210 D3 1.06671 0.00002 0.00000 -0.00232 -0.00232 1.06438 D4 -0.00198 -0.00000 0.00000 0.00221 0.00221 0.00023 D5 3.13614 -0.00001 0.00000 0.00198 0.00198 3.13812 D6 3.14041 0.00001 0.00000 -0.00008 -0.00008 3.14032 D7 -0.00451 0.00001 0.00000 -0.00013 -0.00013 -0.00463 D8 0.00239 0.00001 0.00000 0.00015 0.00015 0.00254 D9 3.14066 0.00002 0.00000 0.00011 0.00011 3.14077 D10 3.13829 0.00000 0.00000 0.00023 0.00023 3.13853 D11 -0.01072 0.00001 0.00000 0.00020 0.00020 -0.01052 D12 -0.00658 -0.00000 0.00000 0.00002 0.00002 -0.00656 D13 3.12760 0.00001 0.00000 -0.00002 -0.00002 3.12758 D14 0.01081 -0.00000 0.00000 -0.00025 -0.00025 0.01056 D15 3.11950 0.00002 0.00000 -0.00014 -0.00014 3.11935 D16 -3.12752 -0.00001 0.00000 -0.00021 -0.00021 -3.12773 D17 -0.01883 0.00001 0.00000 -0.00010 -0.00010 -0.01893 D18 -3.04075 -0.00006 0.00000 -0.00024 -0.00025 -3.04099 D19 -0.01905 -0.00002 0.00000 0.00017 0.00017 -0.01889 D20 0.13311 -0.00008 0.00000 -0.00035 -0.00035 0.13276 D21 -3.12838 -0.00004 0.00000 0.00006 0.00006 -3.12832 D22 -2.63960 -0.00003 0.00000 0.00127 0.00127 -2.63833 D23 0.95723 -0.00001 0.00000 0.00135 0.00135 0.95858 D24 -0.52366 0.00011 0.00000 0.00116 0.00116 -0.52251 D25 0.62562 -0.00009 0.00000 0.00083 0.00083 0.62644 D26 -2.06074 -0.00007 0.00000 0.00091 0.00091 -2.05983 D27 2.74155 0.00005 0.00000 0.00071 0.00071 2.74226 D28 0.01473 0.00003 0.00000 0.00001 0.00001 0.01473 D29 -3.11094 -0.00001 0.00000 -0.00013 -0.00013 -3.11108 D30 3.03802 0.00011 0.00000 0.00045 0.00045 3.03847 D31 -0.08765 0.00007 0.00000 0.00031 0.00031 -0.08734 D32 0.53738 -0.00012 0.00000 -0.00006 -0.00006 0.53732 D33 -2.72520 -0.00003 0.00000 -0.00008 -0.00008 -2.72527 D34 -3.06402 -0.00011 0.00000 -0.00011 -0.00011 -3.06413 D35 -0.04341 -0.00002 0.00000 -0.00013 -0.00013 -0.04354 D36 -1.50508 -0.00014 0.00000 0.00021 0.00021 -1.50487 D37 1.51553 -0.00005 0.00000 0.00019 0.00019 1.51572 D38 -2.78710 -0.00019 0.00000 -0.00022 -0.00022 -2.78732 D39 -0.45360 0.00026 0.00000 -0.00035 -0.00035 -0.45395 D40 -3.03776 0.00010 0.00000 0.00027 0.00027 -3.03749 D41 0.15678 0.00009 0.00000 -0.00003 -0.00003 0.15675 D42 0.22361 0.00001 0.00000 0.00029 0.00029 0.22390 D43 -2.86503 0.00001 0.00000 -0.00001 -0.00001 -2.86504 D44 -3.12406 0.00001 0.00000 -0.00005 -0.00005 -3.12412 D45 0.02566 0.00001 0.00000 -0.00011 -0.00011 0.02555 D46 -0.03105 0.00003 0.00000 0.00022 0.00022 -0.03083 D47 3.11867 0.00003 0.00000 0.00016 0.00016 3.11883 D48 3.11749 -0.00003 0.00000 -0.00021 -0.00021 3.11727 D49 -0.00180 -0.00002 0.00000 -0.00065 -0.00065 -0.00245 D50 0.02772 -0.00004 0.00000 -0.00051 -0.00051 0.02721 D51 -3.09157 -0.00002 0.00000 -0.00095 -0.00095 -3.09252 D52 0.01091 -0.00000 0.00000 0.00023 0.00023 0.01114 D53 -3.12964 0.00000 0.00000 -0.00003 -0.00003 -3.12967 D54 -3.13886 -0.00000 0.00000 0.00029 0.00029 -3.13857 D55 0.00378 0.00000 0.00000 0.00003 0.00003 0.00381 D56 0.01391 -0.00001 0.00000 -0.00041 -0.00041 0.01350 D57 -3.13985 -0.00003 0.00000 -0.00025 -0.00025 -3.14010 D58 -3.12872 -0.00002 0.00000 -0.00015 -0.00015 -3.12887 D59 0.00071 -0.00003 0.00000 0.00001 0.00001 0.00072 D60 -0.01706 0.00001 0.00000 0.00013 0.00013 -0.01694 D61 3.11043 -0.00000 0.00000 0.00056 0.00056 3.11100 D62 3.13669 0.00002 0.00000 -0.00004 -0.00004 3.13666 D63 -0.01900 0.00001 0.00000 0.00040 0.00040 -0.01860 D64 -0.03118 0.00014 0.00000 0.00403 0.00403 -0.02715 D65 3.10998 0.00013 0.00000 0.00403 0.00403 3.11401 D66 3.09823 0.00012 0.00000 0.00420 0.00420 3.10243 D67 -0.04379 0.00012 0.00000 0.00419 0.00419 -0.03959 D68 -0.00455 0.00002 0.00000 0.00034 0.00034 -0.00421 D69 3.11487 0.00001 0.00000 0.00078 0.00078 3.11565 D70 -3.13187 0.00003 0.00000 -0.00009 -0.00009 -3.13197 D71 -0.01245 0.00002 0.00000 0.00034 0.00034 -0.01211 D72 1.62234 0.00003 0.00000 0.00040 0.00040 1.62275 D73 -0.00222 -0.00002 0.00000 -0.00010 -0.00010 -0.00231 D74 -3.13626 -0.00003 0.00000 -0.00006 -0.00006 -3.13632 D75 3.12353 0.00002 0.00000 0.00004 0.00004 3.12358 D76 -0.01051 0.00001 0.00000 0.00008 0.00008 -0.01043 Item Value Threshold Converged? Maximum Force 0.000689 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.008587 0.001800 NO RMS Displacement 0.001878 0.001200 NO Predicted change in Energy=-1.085017D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.163105 0.294938 0.991456 2 8 0 -0.242224 -0.705467 1.426507 3 6 0 0.956778 -0.302614 1.939836 4 6 0 1.355230 1.028616 2.073418 5 6 0 2.603662 1.325911 2.613360 6 6 0 3.488110 0.323845 3.020186 7 6 0 4.763019 0.639458 3.709559 8 6 0 5.926980 -0.104017 3.674121 9 6 0 6.450283 -0.934742 2.636661 10 6 0 7.620394 -1.703127 2.898083 11 6 0 8.195759 -2.509575 1.947364 12 6 0 7.629780 -2.579321 0.664597 13 6 0 6.492907 -1.814633 0.357739 14 6 0 5.922388 -1.013859 1.317079 15 1 0 5.062996 -0.415740 1.052278 16 1 0 6.082243 -1.854058 -0.641093 17 7 0 8.215377 -3.411834 -0.326953 18 8 0 9.248619 -4.050760 -0.048842 19 8 0 7.681668 -3.483637 -1.450777 20 1 0 9.077624 -3.091570 2.173549 21 1 0 8.064550 -1.652129 3.885483 22 1 0 6.598713 0.036939 4.516175 23 1 0 4.638097 1.245390 4.596675 24 6 0 3.061231 -1.006941 2.885906 25 6 0 1.820753 -1.319790 2.355216 26 1 0 1.502082 -2.351104 2.261833 27 1 0 3.707863 -1.809894 3.216971 28 1 0 2.925567 2.354215 2.700024 29 1 0 0.709472 1.837247 1.760559 30 1 0 -2.033004 -0.242896 0.622148 31 1 0 -1.460253 0.944586 1.818472 32 1 0 -0.738660 0.898514 0.185391 33 8 0 5.165441 2.624514 2.798509 34 1 0 6.101988 2.569026 3.023933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427620 0.000000 3 C 2.397998 1.365065 0.000000 4 C 2.837417 2.444871 1.395987 0.000000 5 C 4.228713 3.692449 2.412044 1.392302 0.000000 6 C 5.074483 4.185055 2.822632 2.437673 1.397101 7 C 6.528838 5.663356 4.301964 3.800188 2.517080 8 C 7.591124 6.593374 5.267836 4.974536 3.770193 9 C 7.885587 6.804902 5.573486 5.489224 4.461792 10 C 9.207461 8.061117 6.876296 6.884385 5.867174 11 C 9.816689 8.644400 7.567932 7.702436 6.813666 12 C 9.256512 8.127747 7.165095 7.373734 6.656603 13 C 7.966580 6.909016 5.952979 6.117462 5.484256 14 C 7.212710 6.173291 5.054798 5.059909 4.262488 15 H 6.266824 5.326288 4.202569 4.108091 3.393913 16 H 7.731653 6.752267 5.944625 6.166282 5.727494 17 N 10.170264 9.051522 8.215403 8.517100 7.910942 18 O 11.330106 10.170729 9.314401 9.623390 8.952729 19 O 9.923313 8.876095 8.175532 8.532537 8.089197 20 H 10.850728 9.649410 8.589589 8.753360 7.849825 21 H 9.864891 8.714656 7.491806 7.448822 6.348883 22 H 8.528541 7.542919 6.211622 5.868951 4.608968 23 H 6.896006 6.137861 4.796584 4.146207 2.842349 24 C 4.809245 3.624023 2.412436 2.777420 2.392875 25 C 3.656583 2.344306 1.397728 2.410629 2.771159 26 H 3.964670 2.539388 2.144143 3.388151 3.854541 27 H 5.754090 4.475344 3.386951 3.860017 3.378887 28 H 4.886416 4.584582 3.393045 2.148443 1.080991 29 H 2.544952 2.735453 2.161551 1.081096 2.139320 30 H 1.087372 2.016894 3.267822 3.899110 5.284388 31 H 1.092838 2.088039 2.722549 2.828252 4.158445 32 H 1.092793 2.087959 2.719429 2.822402 4.153170 33 O 6.981608 6.497230 5.197907 4.194085 2.878082 34 H 7.879341 7.315948 5.991224 5.080163 3.735263 6 7 8 9 10 6 C 0.000000 7 C 1.483320 0.000000 8 C 2.561012 1.381599 0.000000 9 C 3.241234 2.544813 1.428380 0.000000 10 C 4.604269 3.782960 2.455002 1.424049 0.000000 11 C 5.598319 4.980506 3.730382 2.449881 1.373051 12 C 5.579480 5.277371 4.252515 2.825755 2.399221 13 C 4.548683 4.499974 3.774237 2.443259 2.781548 14 C 3.258179 3.130743 2.526554 1.423457 2.420307 15 H 2.626769 2.874817 2.778075 2.168917 3.406560 16 H 4.987760 5.185186 4.659165 3.424073 3.861924 17 N 6.892437 6.680207 5.673359 4.246711 3.697910 18 O 7.857453 7.499622 6.361644 4.975156 4.104493 19 O 7.216118 7.221322 6.384774 4.971954 4.699633 20 H 6.604886 5.907259 4.593881 3.430642 2.139215 21 H 5.059349 4.022739 2.647740 2.163344 1.083898 22 H 3.463545 2.093664 1.086346 2.121029 2.586481 23 H 2.158016 1.081543 2.081641 3.446542 4.524717 24 C 1.404012 2.507014 3.106296 3.398972 4.612027 25 C 2.433886 3.785475 4.480928 4.654032 5.837592 26 H 3.416835 4.655436 5.159814 5.160550 6.185340 27 H 2.154033 2.712070 2.836104 2.936583 3.926956 28 H 2.131046 2.708465 4.000031 4.821293 6.208272 29 H 3.405565 4.654519 5.886647 6.434935 7.847869 30 H 6.046030 7.516421 8.526147 8.746604 10.024981 31 H 5.129887 6.511408 7.688577 8.171774 9.520194 32 H 5.121708 6.538757 7.589932 7.813479 9.165207 33 O 2.855811 2.220902 2.965051 3.787521 4.976464 34 H 3.445753 2.446663 2.756544 3.542270 4.535713 11 12 13 14 15 11 C 0.000000 12 C 1.403812 0.000000 13 C 2.430958 1.404062 0.000000 14 C 2.793321 2.406573 1.373705 0.000000 15 H 3.872923 3.379314 2.117530 1.080010 0.000000 16 H 3.405403 2.150745 1.080678 2.136803 2.444408 17 N 2.446830 1.420976 2.446785 3.702827 4.562496 18 O 2.732875 2.301036 3.572047 4.706625 5.652015 19 O 3.572177 2.301149 2.733031 4.105594 4.747075 20 H 1.080538 2.153041 3.407124 3.873750 4.953237 21 H 2.123378 3.379765 3.865417 3.404842 4.308717 22 H 3.953995 4.768916 4.553252 3.434502 3.816009 23 H 5.811676 6.248186 5.547310 4.184419 3.937340 24 C 5.431588 5.317728 4.338248 3.263048 2.778268 25 C 6.497894 6.179757 5.105272 4.242019 3.609306 26 H 6.702934 6.336555 5.368586 4.713798 4.229511 27 H 4.716213 4.742158 3.991453 3.024464 2.909630 28 H 7.210955 7.114236 5.965861 4.715653 3.867340 29 H 8.658767 8.282383 6.982281 5.958185 4.952856 30 H 10.560380 9.941332 8.673605 8.022816 7.111125 31 H 10.256043 9.817232 8.543991 7.654429 6.707482 32 H 9.723347 9.075008 7.725700 7.021926 6.011486 33 O 6.022138 6.140558 5.236941 4.000670 3.507558 34 H 5.597773 5.865671 5.145665 3.972741 3.725018 16 17 18 19 20 16 H 0.000000 17 N 2.660002 0.000000 18 O 3.899000 1.246259 0.000000 19 O 2.422659 1.246187 2.177702 0.000000 20 H 4.292547 2.664310 2.426583 3.903607 0.000000 21 H 4.945727 4.567705 4.757558 5.654794 2.455408 22 H 5.517248 6.161455 6.676126 7.012258 4.628224 23 H 6.255107 7.663471 8.419439 8.258251 6.662595 24 C 4.720577 6.532319 7.494088 6.803623 6.407037 25 C 5.236756 7.243058 8.271087 7.315610 7.472241 26 H 5.445357 7.272915 8.260562 7.297492 7.612156 27 H 4.530374 5.953427 6.810799 6.354559 5.618341 28 H 6.231952 8.389994 9.410683 8.598265 8.232955 29 H 6.946966 9.394103 10.528988 9.340022 9.720584 30 H 8.369520 10.769043 11.925816 10.448650 11.574448 31 H 8.412557 10.825852 11.963289 10.671077 11.289973 32 H 7.401652 9.950697 11.148808 9.632353 10.781140 33 O 5.720926 7.450378 8.327007 7.854766 6.954809 34 H 5.744256 7.173949 7.947629 7.691108 6.451350 21 22 23 24 25 21 H 0.000000 22 H 2.323661 0.000000 23 H 4.543346 2.304528 0.000000 24 C 5.142823 4.032523 3.238246 0.000000 25 C 6.437170 5.416581 4.420601 1.385023 0.000000 26 H 6.796381 6.063040 5.312330 2.151089 1.083457 27 H 4.410501 3.668206 3.479035 1.082807 2.131667 28 H 6.623084 4.707459 2.785594 3.369024 3.851989 29 H 8.413574 6.746680 4.881387 3.858313 3.399330 30 H 10.704947 9.473557 7.906671 5.626686 4.360582 31 H 10.086493 8.546833 6.708112 5.039017 4.022499 32 H 9.883976 8.563588 6.963424 5.036140 4.022389 33 O 5.279775 3.420554 2.326688 4.197953 5.190470 34 H 4.734139 2.980770 2.523591 4.696041 5.822289 26 27 28 29 30 26 H 0.000000 27 H 2.463872 0.000000 28 H 4.935417 4.268375 0.000000 29 H 4.292060 4.940963 2.461896 0.000000 30 H 4.430569 6.492006 5.970761 3.625486 0.000000 31 H 4.453489 6.020995 4.690374 2.346892 1.780266 32 H 4.460106 6.024742 4.676431 2.336549 1.780140 33 O 6.202015 4.686536 2.258272 4.642498 8.048366 34 H 6.778467 4.994401 3.200111 5.586667 8.936083 31 32 33 34 31 H 0.000000 32 H 1.785993 0.000000 33 O 6.905248 6.683253 0.000000 34 H 7.828118 7.592259 0.964892 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.607493 -2.203635 0.403860 2 8 0 4.458571 -2.138585 -0.441034 3 6 0 3.640022 -1.051001 -0.338359 4 6 0 3.843631 0.014741 0.540001 5 6 0 2.943115 1.076434 0.559580 6 6 0 1.821010 1.106328 -0.272213 7 6 0 0.931562 2.291321 -0.342306 8 6 0 -0.418156 2.294424 -0.637377 9 6 0 -1.412502 1.301421 -0.381464 10 6 0 -2.723283 1.492974 -0.904032 11 6 0 -3.738609 0.594987 -0.684939 12 6 0 -3.494675 -0.549834 0.090026 13 6 0 -2.223526 -0.760711 0.647791 14 6 0 -1.213250 0.141660 0.419461 15 1 0 -0.250296 -0.027766 0.878194 16 1 0 -2.054524 -1.630677 1.266226 17 7 0 -4.537171 -1.487139 0.322049 18 8 0 -5.670006 -1.261861 -0.146029 19 8 0 -4.293828 -2.512238 0.987584 20 1 0 -4.722304 0.757344 -1.101528 21 1 0 -2.919752 2.376058 -1.501023 22 1 0 -0.809114 3.227702 -1.032716 23 1 0 1.450536 3.209837 -0.580484 24 6 0 1.642941 0.028659 -1.154353 25 6 0 2.531756 -1.032960 -1.189865 26 1 0 2.384828 -1.855874 -1.879143 27 1 0 0.800391 0.030453 -1.834483 28 1 0 3.084697 1.894296 1.252110 29 1 0 4.691027 0.029099 1.211182 30 1 0 6.103004 -3.140166 0.159410 31 1 0 6.287475 -1.370224 0.210607 32 1 0 5.322150 -2.206938 1.458737 33 8 0 1.203303 3.049369 1.727459 34 1 0 0.382570 3.554491 1.679864 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5543062 0.1545832 0.1312724 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1419.2272385706 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.02D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.24D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000083 0.000007 0.000023 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= 20988075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1810 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1394. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-14 for 2313 2274. Error on total polarization charges = 0.02540 SCF Done: E(RB3LYP) = -935.941698709 A.U. after 12 cycles NFock= 12 Conv=0.17D-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 -0.000008001 -0.000002011 0.000032073 2 8 0.000020780 -0.000005614 -0.000069963 3 6 -0.000003860 0.000012319 0.000041708 4 6 0.000007423 -0.000012124 -0.000063798 5 6 0.000052582 -0.000078862 -0.000097313 6 6 -0.000335084 0.000605039 0.000203222 7 6 0.000102515 -0.000481284 -0.000151328 8 6 0.000168907 0.000314972 -0.000179204 9 6 0.000081977 -0.000224328 0.000112502 10 6 -0.000052995 -0.000004064 0.000033881 11 6 0.000088750 0.000093950 -0.000062892 12 6 -0.000055510 -0.000026754 0.000059894 13 6 -0.000043085 -0.000094893 0.000007590 14 6 0.000057461 -0.000060654 -0.000021838 15 1 0.000009957 -0.000028974 0.000013009 16 1 0.000017381 0.000020592 -0.000006962 17 7 0.000040327 0.000009603 -0.000038173 18 8 -0.000063119 -0.000080956 0.000033849 19 8 0.000055764 0.000077460 -0.000021115 20 1 -0.000018438 -0.000020885 0.000008379 21 1 -0.000011897 -0.000016605 0.000005376 22 1 0.000023501 0.000077248 -0.000033167 23 1 0.000032157 -0.000062132 0.000020148 24 6 0.000004767 -0.000004522 0.000048533 25 6 0.000001323 0.000006926 -0.000016026 26 1 0.000008999 -0.000000361 -0.000020796 27 1 -0.000008350 0.000002746 0.000021116 28 1 -0.000076744 -0.000057067 0.000064184 29 1 -0.000009126 0.000002895 0.000009500 30 1 -0.000008041 0.000003071 0.000012786 31 1 0.000011737 0.000012702 -0.000004298 32 1 -0.000006485 -0.000007801 -0.000010218 33 8 -0.000086237 0.000058953 0.000072936 34 1 0.000000664 -0.000028587 -0.000003597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605039 RMS 0.000107158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000714706 RMS 0.000103424 Search for a saddle point. Step number 78 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 35 36 41 42 43 44 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 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 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01427 0.00108 0.00221 0.00450 0.00553 Eigenvalues --- 0.01006 0.01259 0.01283 0.01523 0.01540 Eigenvalues --- 0.01739 0.01771 0.01804 0.01855 0.02006 Eigenvalues --- 0.02091 0.02204 0.02286 0.02329 0.02446 Eigenvalues --- 0.02535 0.02606 0.02671 0.02820 0.02884 Eigenvalues --- 0.03055 0.03213 0.03752 0.04229 0.06053 Eigenvalues --- 0.08520 0.08557 0.09738 0.10858 0.10907 Eigenvalues --- 0.11015 0.11249 0.11319 0.11562 0.11798 Eigenvalues --- 0.12394 0.12424 0.12565 0.12761 0.14625 Eigenvalues --- 0.17335 0.17570 0.17640 0.18272 0.18482 Eigenvalues --- 0.18970 0.19150 0.19753 0.19997 0.21881 Eigenvalues --- 0.21983 0.23260 0.24865 0.25515 0.27270 Eigenvalues --- 0.28035 0.31629 0.32106 0.32432 0.32882 Eigenvalues --- 0.33073 0.33824 0.34172 0.34740 0.35175 Eigenvalues --- 0.35340 0.35483 0.35524 0.35594 0.35868 Eigenvalues --- 0.36163 0.36523 0.36588 0.37175 0.38684 Eigenvalues --- 0.39367 0.40351 0.40767 0.42827 0.43696 Eigenvalues --- 0.44061 0.44452 0.45837 0.46122 0.48494 Eigenvalues --- 0.48570 0.51843 0.51879 0.52132 0.64430 Eigenvalues --- 1.40082 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D26 D32 1 0.80609 0.25106 -0.18752 -0.15161 -0.15087 D36 D35 D33 D41 D27 1 -0.14172 0.13105 -0.12836 0.12328 0.12167 RFO step: Lambda0=2.353646833D-08 Lambda=-6.33427069D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00583662 RMS(Int)= 0.00001868 Iteration 2 RMS(Cart)= 0.00002692 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69781 -0.00000 0.00000 -0.00002 -0.00002 2.69780 R2 2.05484 0.00000 0.00000 0.00001 0.00001 2.05484 R3 2.06516 -0.00000 0.00000 0.00003 0.00003 2.06520 R4 2.06508 0.00000 0.00000 -0.00003 -0.00003 2.06505 R5 2.57960 0.00001 0.00000 0.00007 0.00007 2.57967 R6 2.63803 -0.00003 0.00000 -0.00009 -0.00009 2.63795 R7 2.64132 -0.00003 0.00000 -0.00000 -0.00000 2.64132 R8 2.63107 0.00002 0.00000 0.00014 0.00014 2.63121 R9 2.04298 0.00000 0.00000 0.00001 0.00001 2.04299 R10 2.64014 -0.00004 0.00000 -0.00020 -0.00020 2.63993 R11 2.04278 -0.00007 0.00000 -0.00013 -0.00013 2.04265 R12 2.80307 0.00014 0.00000 0.00034 0.00034 2.80341 R13 2.65320 0.00002 0.00000 0.00007 0.00007 2.65327 R14 2.61084 0.00023 0.00000 0.00001 0.00001 2.61085 R15 2.04382 -0.00002 0.00000 0.00011 0.00011 2.04393 R16 4.19690 -0.00002 0.00000 -0.00123 -0.00123 4.19566 R17 2.69925 0.00015 0.00000 0.00004 0.00004 2.69929 R18 2.05290 -0.00000 0.00000 0.00001 0.00001 2.05291 R19 2.69106 -0.00001 0.00000 -0.00004 -0.00004 2.69103 R20 2.68994 0.00001 0.00000 -0.00003 -0.00003 2.68991 R21 2.59469 0.00001 0.00000 -0.00001 -0.00001 2.59468 R22 2.04827 -0.00000 0.00000 -0.00000 -0.00000 2.04827 R23 2.65282 -0.00003 0.00000 0.00003 0.00003 2.65285 R24 2.04192 -0.00000 0.00000 -0.00002 -0.00002 2.04190 R25 2.65329 -0.00002 0.00000 0.00000 0.00000 2.65329 R26 2.68526 0.00003 0.00000 0.00005 0.00005 2.68531 R27 2.59593 0.00002 0.00000 0.00003 0.00003 2.59595 R28 2.04219 -0.00000 0.00000 -0.00002 -0.00002 2.04217 R29 2.04092 -0.00003 0.00000 -0.00001 -0.00001 2.04091 R30 2.35509 -0.00000 0.00000 0.00001 0.00001 2.35510 R31 2.35495 -0.00001 0.00000 -0.00000 -0.00000 2.35495 R32 4.39680 -0.00000 0.00000 0.00063 0.00063 4.39744 R33 2.61731 0.00000 0.00000 -0.00001 -0.00001 2.61730 R34 2.04621 0.00000 0.00000 0.00002 0.00002 2.04623 R35 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R36 1.82338 0.00000 0.00000 0.00002 0.00002 1.82341 A1 1.84724 0.00000 0.00000 0.00002 0.00002 1.84726 A2 1.94051 0.00000 0.00000 0.00004 0.00004 1.94055 A3 1.94044 0.00000 0.00000 -0.00001 -0.00001 1.94043 A4 1.91084 -0.00000 0.00000 -0.00005 -0.00005 1.91078 A5 1.91070 -0.00000 0.00000 0.00002 0.00002 1.91072 A6 1.91291 -0.00000 0.00000 -0.00002 -0.00002 1.91289 A7 2.06504 -0.00001 0.00000 0.00000 0.00000 2.06504 A8 2.17501 0.00001 0.00000 0.00003 0.00003 2.17504 A9 2.02631 0.00001 0.00000 -0.00001 -0.00001 2.02629 A10 2.08186 -0.00002 0.00000 -0.00002 -0.00002 2.08184 A11 2.09055 0.00001 0.00000 0.00008 0.00008 2.09063 A12 2.11191 -0.00001 0.00000 -0.00004 -0.00004 2.11187 A13 2.08072 -0.00000 0.00000 -0.00005 -0.00005 2.08067 A14 2.12635 0.00004 0.00000 -0.00009 -0.00009 2.12627 A15 2.09581 -0.00004 0.00000 0.00017 0.00017 2.09598 A16 2.06057 0.00001 0.00000 -0.00006 -0.00006 2.06051 A17 2.12567 0.00026 0.00000 0.00085 0.00085 2.12652 A18 2.04824 -0.00006 0.00000 0.00004 0.00004 2.04828 A19 2.10302 -0.00019 0.00000 -0.00080 -0.00080 2.10222 A20 2.21140 0.00049 0.00000 -0.00008 -0.00008 2.21132 A21 1.98355 -0.00018 0.00000 0.00001 0.00001 1.98356 A22 1.72670 -0.00027 0.00000 -0.00000 -0.00000 1.72669 A23 2.00406 -0.00028 0.00000 -0.00040 -0.00040 2.00366 A24 1.89421 0.00006 0.00000 0.00029 0.00029 1.89450 A25 2.26561 0.00071 0.00000 0.00049 0.00049 2.26611 A26 2.01665 -0.00037 0.00000 -0.00028 -0.00028 2.01637 A27 1.99535 -0.00033 0.00000 -0.00007 -0.00007 1.99528 A28 2.07317 -0.00018 0.00000 -0.00016 -0.00016 2.07301 A29 2.17703 0.00022 0.00000 0.00011 0.00011 2.17714 A30 2.03187 -0.00005 0.00000 0.00008 0.00008 2.03195 A31 2.13427 0.00003 0.00000 -0.00006 -0.00006 2.13421 A32 2.06980 -0.00002 0.00000 0.00003 0.00003 2.06983 A33 2.07909 -0.00002 0.00000 0.00003 0.00003 2.07912 A34 2.08627 -0.00000 0.00000 0.00002 0.00002 2.08629 A35 2.10994 0.00000 0.00000 -0.00002 -0.00002 2.10993 A36 2.08697 0.00000 0.00000 -0.00001 -0.00001 2.08697 A37 2.09335 -0.00000 0.00000 0.00001 0.00001 2.09337 A38 2.09507 0.00000 0.00000 -0.00003 -0.00003 2.09504 A39 2.09470 0.00000 0.00000 0.00001 0.00001 2.09471 A40 2.09570 -0.00000 0.00000 -0.00003 -0.00003 2.09567 A41 2.08268 0.00000 0.00000 0.00002 0.00002 2.08270 A42 2.10472 0.00000 0.00000 0.00002 0.00002 2.10474 A43 2.12442 0.00002 0.00000 -0.00001 -0.00001 2.12441 A44 2.08473 -0.00001 0.00000 -0.00019 -0.00019 2.08455 A45 2.07383 -0.00001 0.00000 0.00021 0.00021 2.07404 A46 2.07866 0.00000 0.00000 -0.00001 -0.00001 2.07866 A47 2.07892 -0.00001 0.00000 0.00005 0.00005 2.07897 A48 2.12560 0.00000 0.00000 -0.00004 -0.00004 2.12556 A49 2.12123 0.00004 0.00000 0.00003 0.00003 2.12126 A50 2.08525 -0.00002 0.00000 -0.00005 -0.00005 2.08520 A51 2.07660 -0.00002 0.00000 0.00003 0.00003 2.07663 A52 2.09799 0.00000 0.00000 -0.00004 -0.00004 2.09794 A53 2.07749 -0.00000 0.00000 0.00004 0.00004 2.07753 A54 2.10768 0.00000 0.00000 0.00001 0.00001 2.10769 A55 1.59944 -0.00002 0.00000 0.00007 0.00007 1.59950 A56 1.57615 -0.00004 0.00000 -0.00390 -0.00390 1.57224 D1 3.13763 0.00003 0.00000 -0.00798 -0.00798 3.12965 D2 -1.07210 0.00003 0.00000 -0.00802 -0.00802 -1.08012 D3 1.06438 0.00003 0.00000 -0.00802 -0.00802 1.05637 D4 0.00023 -0.00001 0.00000 0.00801 0.00801 0.00824 D5 3.13812 -0.00002 0.00000 0.00717 0.00717 -3.13790 D6 3.14032 0.00000 0.00000 -0.00057 -0.00057 3.13976 D7 -0.00463 0.00001 0.00000 -0.00025 -0.00025 -0.00489 D8 0.00254 0.00001 0.00000 0.00030 0.00030 0.00284 D9 3.14077 0.00002 0.00000 0.00061 0.00061 3.14138 D10 3.13853 0.00000 0.00000 0.00054 0.00054 3.13906 D11 -0.01052 0.00001 0.00000 0.00083 0.00083 -0.00969 D12 -0.00656 -0.00000 0.00000 -0.00025 -0.00025 -0.00681 D13 3.12758 0.00001 0.00000 0.00004 0.00004 3.12761 D14 0.01056 0.00000 0.00000 -0.00014 -0.00014 0.01042 D15 3.11935 0.00002 0.00000 0.00077 0.00077 3.12012 D16 -3.12773 -0.00001 0.00000 -0.00044 -0.00044 -3.12817 D17 -0.01893 0.00001 0.00000 0.00046 0.00046 -0.01847 D18 -3.04099 -0.00006 0.00000 -0.00084 -0.00084 -3.04183 D19 -0.01889 -0.00002 0.00000 -0.00007 -0.00007 -0.01896 D20 0.13276 -0.00008 0.00000 -0.00173 -0.00173 0.13103 D21 -3.12832 -0.00004 0.00000 -0.00097 -0.00097 -3.12928 D22 -2.63833 -0.00004 0.00000 0.00482 0.00482 -2.63351 D23 0.95858 -0.00002 0.00000 0.00613 0.00613 0.96471 D24 -0.52251 0.00010 0.00000 0.00517 0.00517 -0.51734 D25 0.62644 -0.00009 0.00000 0.00397 0.00397 0.63041 D26 -2.05983 -0.00007 0.00000 0.00528 0.00528 -2.05456 D27 2.74226 0.00005 0.00000 0.00432 0.00432 2.74658 D28 0.01473 0.00003 0.00000 0.00012 0.00012 0.01486 D29 -3.11108 -0.00000 0.00000 -0.00033 -0.00033 -3.11141 D30 3.03847 0.00010 0.00000 0.00100 0.00100 3.03947 D31 -0.08734 0.00006 0.00000 0.00054 0.00054 -0.08680 D32 0.53732 -0.00012 0.00000 -0.00169 -0.00169 0.53563 D33 -2.72527 -0.00003 0.00000 -0.00014 -0.00014 -2.72542 D34 -3.06413 -0.00010 0.00000 -0.00292 -0.00292 -3.06705 D35 -0.04354 -0.00001 0.00000 -0.00137 -0.00137 -0.04491 D36 -1.50487 -0.00016 0.00000 -0.00191 -0.00191 -1.50678 D37 1.51572 -0.00007 0.00000 -0.00036 -0.00036 1.51535 D38 -2.78732 -0.00019 0.00000 -0.00852 -0.00852 -2.79583 D39 -0.45395 0.00026 0.00000 -0.00846 -0.00846 -0.46241 D40 -3.03749 0.00009 0.00000 0.00163 0.00163 -3.03587 D41 0.15675 0.00010 0.00000 0.00093 0.00093 0.15768 D42 0.22390 0.00001 0.00000 0.00011 0.00011 0.22401 D43 -2.86504 0.00001 0.00000 -0.00059 -0.00059 -2.86563 D44 -3.12412 0.00002 0.00000 -0.00041 -0.00041 -3.12453 D45 0.02555 0.00002 0.00000 -0.00055 -0.00055 0.02500 D46 -0.03083 0.00002 0.00000 0.00023 0.00023 -0.03060 D47 3.11883 0.00002 0.00000 0.00009 0.00009 3.11893 D48 3.11727 -0.00004 0.00000 -0.00047 -0.00047 3.11680 D49 -0.00245 -0.00002 0.00000 -0.00118 -0.00118 -0.00363 D50 0.02721 -0.00003 0.00000 -0.00115 -0.00115 0.02605 D51 -3.09252 -0.00001 0.00000 -0.00186 -0.00186 -3.09438 D52 0.01114 -0.00000 0.00000 0.00075 0.00075 0.01189 D53 -3.12967 0.00000 0.00000 0.00017 0.00017 -3.12950 D54 -3.13857 -0.00000 0.00000 0.00089 0.00089 -3.13768 D55 0.00381 0.00000 0.00000 0.00030 0.00030 0.00411 D56 0.01350 -0.00001 0.00000 -0.00086 -0.00086 0.01264 D57 -3.14010 -0.00003 0.00000 -0.00080 -0.00080 -3.14090 D58 -3.12887 -0.00001 0.00000 -0.00028 -0.00028 -3.12915 D59 0.00072 -0.00003 0.00000 -0.00022 -0.00022 0.00049 D60 -0.01694 0.00000 0.00000 -0.00004 -0.00004 -0.01698 D61 3.11100 -0.00001 0.00000 0.00075 0.00075 3.11174 D62 3.13666 0.00002 0.00000 -0.00010 -0.00010 3.13656 D63 -0.01860 0.00000 0.00000 0.00069 0.00069 -0.01791 D64 -0.02715 0.00012 0.00000 0.01152 0.01152 -0.01563 D65 3.11401 0.00011 0.00000 0.01153 0.01153 3.12554 D66 3.10243 0.00010 0.00000 0.01158 0.01158 3.11401 D67 -0.03959 0.00010 0.00000 0.01158 0.01158 -0.02801 D68 -0.00421 0.00002 0.00000 0.00108 0.00108 -0.00313 D69 3.11565 -0.00000 0.00000 0.00177 0.00177 3.11742 D70 -3.13197 0.00003 0.00000 0.00028 0.00028 -3.13169 D71 -0.01211 0.00001 0.00000 0.00097 0.00097 -0.01114 D72 1.62275 0.00002 0.00000 0.00769 0.00769 1.63043 D73 -0.00231 -0.00002 0.00000 0.00004 0.00004 -0.00227 D74 -3.13632 -0.00003 0.00000 -0.00025 -0.00025 -3.13657 D75 3.12358 0.00002 0.00000 0.00049 0.00049 3.12407 D76 -0.01043 0.00001 0.00000 0.00020 0.00020 -0.01023 Item Value Threshold Converged? Maximum Force 0.000715 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.021546 0.001800 NO RMS Displacement 0.005839 0.001200 NO Predicted change in Energy=-3.155332D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158781 0.292296 0.985388 2 8 0 -0.242387 -0.707073 1.432110 3 6 0 0.957039 -0.303483 1.943964 4 6 0 1.356318 1.027823 2.073770 5 6 0 2.604868 1.326000 2.613144 6 6 0 3.488435 0.324621 3.023191 7 6 0 4.764307 0.640273 3.711152 8 6 0 5.928566 -0.102624 3.673260 9 6 0 6.450400 -0.933672 2.635293 10 6 0 7.620402 -1.702512 2.895760 11 6 0 8.194220 -2.509693 1.944737 12 6 0 7.627237 -2.579052 0.662374 13 6 0 6.490325 -1.814024 0.356509 14 6 0 5.920721 -1.013323 1.316475 15 1 0 5.060262 -0.416108 1.053122 16 1 0 6.078475 -1.853686 -0.641815 17 7 0 8.211861 -3.411604 -0.329755 18 8 0 9.238055 -4.060488 -0.048599 19 8 0 7.684403 -3.473503 -1.457113 20 1 0 9.075949 -3.092153 2.170208 21 1 0 8.065802 -1.651176 3.882580 22 1 0 6.601333 0.038102 4.514533 23 1 0 4.640205 1.244222 4.599807 24 6 0 3.060649 -1.006314 2.892926 25 6 0 1.820131 -1.319980 2.362831 26 1 0 1.500875 -2.351375 2.272361 27 1 0 3.706835 -1.808672 3.226331 28 1 0 2.927192 2.354286 2.697588 29 1 0 0.711007 1.835952 1.758672 30 1 0 -2.026453 -0.246284 0.611939 31 1 0 -1.461560 0.946127 1.807070 32 1 0 -0.727495 0.891655 0.179829 33 8 0 5.163865 2.626194 2.802318 34 1 0 6.099262 2.574741 3.033461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427612 0.000000 3 C 2.398024 1.365102 0.000000 4 C 2.837481 2.444883 1.395941 0.000000 5 C 4.228852 3.692573 2.412127 1.392376 0.000000 6 C 5.074476 4.185089 2.822625 2.437585 1.396993 7 C 6.529460 5.663600 4.302199 3.800738 2.517741 8 C 7.590198 6.593085 5.267531 4.974106 3.769851 9 C 7.881930 6.803852 5.572440 5.487481 4.460350 10 C 9.203415 8.059568 6.874853 6.882525 5.865777 11 C 9.810715 8.642255 7.565986 7.699843 6.811766 12 C 9.248951 8.125748 7.163255 7.370619 6.654256 13 C 7.958699 6.907364 5.951386 6.114173 5.481690 14 C 7.206498 6.171796 5.053291 5.057030 4.260125 15 H 6.259626 5.324132 4.200324 4.104371 3.390806 16 H 7.722104 6.750495 5.942936 6.162488 5.724605 17 N 10.161565 9.049473 8.213565 8.513749 7.908471 18 O 11.318571 10.164481 9.309168 9.618583 8.949765 19 O 9.917104 8.878893 8.177638 8.530752 8.087267 20 H 10.844722 9.647009 8.587465 8.750784 7.848003 21 H 9.862238 8.713331 7.490595 7.447550 6.347979 22 H 8.528707 7.542753 6.211486 5.869162 4.609305 23 H 6.899162 6.138532 4.797354 4.148688 2.845367 24 C 4.809229 3.624028 2.412400 2.777315 2.392844 25 C 3.656597 2.344329 1.397727 2.410572 2.771223 26 H 3.964728 2.539432 2.144169 3.388114 3.854610 27 H 5.754138 4.475389 3.386950 3.859926 3.378830 28 H 4.886575 4.584713 3.393109 2.148557 1.080924 29 H 2.544985 2.735430 2.161492 1.081103 2.139365 30 H 1.087377 2.016903 3.267842 3.899159 5.284509 31 H 1.092855 2.088073 2.725782 2.831650 4.162920 32 H 1.092778 2.087934 2.716281 2.819189 4.149015 33 O 6.980270 6.497361 5.197803 4.193207 2.876587 34 H 7.879299 7.317865 5.992798 5.080303 3.734543 6 7 8 9 10 6 C 0.000000 7 C 1.483501 0.000000 8 C 2.561126 1.381605 0.000000 9 C 3.241451 2.545131 1.428400 0.000000 10 C 4.604200 3.782960 2.454884 1.424030 0.000000 11 C 5.598286 4.980644 3.730276 2.449819 1.373045 12 C 5.579826 5.277829 4.252483 2.825708 2.399246 13 C 4.549323 4.500705 3.774294 2.443249 2.781601 14 C 3.258679 3.131478 2.526632 1.423441 2.420339 15 H 2.626878 2.875526 2.778011 2.168783 3.406533 16 H 4.988547 5.186058 4.659245 3.424060 3.861973 17 N 6.892922 6.680739 5.673351 4.246692 3.697941 18 O 7.856412 7.499821 6.361575 4.975065 4.104400 19 O 7.218380 7.222263 6.384866 4.972050 4.699788 20 H 6.604713 5.907264 4.593742 3.430575 2.139192 21 H 5.059111 4.022437 2.647566 2.163344 1.083896 22 H 3.463571 2.093489 1.086352 2.121007 2.586245 23 H 2.158231 1.081602 2.081432 3.446643 4.524223 24 C 1.404050 2.506630 3.106529 3.400304 4.612597 25 C 2.433932 3.785332 4.480895 4.654338 5.837251 26 H 3.416883 4.655112 5.159830 5.161337 6.185326 27 H 2.154043 2.711205 2.836623 2.939745 3.928939 28 H 2.130857 2.709269 3.999573 4.819496 6.206698 29 H 3.405472 4.655219 5.886140 6.432722 7.845600 30 H 6.045996 7.517016 8.524943 8.742054 10.019893 31 H 5.134946 6.517706 7.693927 8.174272 9.522740 32 H 5.116669 6.534013 7.582598 7.802775 9.153872 33 O 2.855362 2.220249 2.964752 3.788894 4.978052 34 H 3.446675 2.446127 2.758037 3.548352 4.541776 11 12 13 14 15 11 C 0.000000 12 C 1.403829 0.000000 13 C 2.430984 1.404062 0.000000 14 C 2.793319 2.406564 1.373720 0.000000 15 H 3.872953 3.379404 2.117669 1.080005 0.000000 16 H 3.405434 2.150751 1.080669 2.136819 2.444627 17 N 2.446849 1.421002 2.446815 3.702856 4.562666 18 O 2.732755 2.301058 3.572217 4.706734 5.652367 19 O 3.572314 2.301203 2.732932 4.105587 4.747111 20 H 1.080529 2.153045 3.407135 3.873739 4.953266 21 H 2.123388 3.379796 3.865466 3.404867 4.308653 22 H 3.953782 4.768763 4.553225 3.434574 3.816093 23 H 5.811393 6.248453 5.548098 4.185272 3.938542 24 C 5.432565 5.320018 4.341484 3.265771 2.780588 25 C 6.497633 6.180558 5.106870 4.243081 3.609816 26 H 6.703228 6.338470 5.371578 4.715839 4.230961 27 H 4.719167 4.747306 3.997966 3.030086 2.914418 28 H 7.208790 7.111283 5.962497 4.712693 3.863850 29 H 8.655502 8.278186 6.977743 5.954412 4.948292 30 H 10.552797 9.931671 8.663635 8.015130 7.102465 31 H 10.256497 9.815470 8.541372 7.653640 6.705094 32 H 9.709844 9.059813 7.710308 7.008544 5.997584 33 O 6.024601 6.143463 5.239943 4.003329 3.510843 34 H 5.605857 5.875232 5.155605 3.981724 3.734493 16 17 18 19 20 16 H 0.000000 17 N 2.660043 0.000000 18 O 3.899337 1.246264 0.000000 19 O 2.422297 1.246186 2.177682 0.000000 20 H 4.292567 2.664304 2.426326 3.903753 0.000000 21 H 4.945769 4.567735 4.757429 5.654968 2.455408 22 H 5.517261 6.161282 6.676295 7.011773 4.627967 23 H 6.256217 7.663813 8.419492 8.258956 6.662051 24 C 4.724374 6.534988 7.492723 6.810944 6.407564 25 C 5.238915 7.244248 8.267465 7.322521 7.471586 26 H 5.449269 7.275467 8.256626 7.307815 7.611894 27 H 4.537539 5.959060 6.811039 6.366110 5.620508 28 H 6.228099 8.386776 9.408393 8.593935 8.230980 29 H 6.941576 9.389418 10.523534 9.335943 9.717398 30 H 8.357362 10.757747 11.911071 10.440146 11.566785 31 H 8.407622 10.822703 11.957904 10.669426 11.290645 32 H 7.384661 9.934274 11.130503 9.617391 10.767537 33 O 5.724323 7.453533 8.332974 7.855072 6.957259 34 H 5.754915 7.184054 7.960991 7.697999 6.459068 21 22 23 24 25 21 H 0.000000 22 H 2.323294 0.000000 23 H 4.542296 2.303914 0.000000 24 C 5.142646 4.031979 3.236256 0.000000 25 C 6.436438 5.416097 4.419504 1.385017 0.000000 26 H 6.795686 6.062310 5.310435 2.151089 1.083460 27 H 4.410902 3.667173 3.475310 1.082817 2.131690 28 H 6.622178 4.708005 2.790178 3.368917 3.851997 29 H 8.412137 6.747071 4.884751 3.858215 3.399275 30 H 10.701608 9.473638 7.910059 5.626647 4.360580 31 H 10.090805 8.553661 6.717126 5.043955 4.026612 32 H 9.874129 8.557449 6.962235 5.031224 4.018361 33 O 5.280539 3.419973 2.327023 4.198433 5.190953 34 H 4.737791 2.979964 2.520430 4.698603 5.824909 26 27 28 29 30 26 H 0.000000 27 H 2.463908 0.000000 28 H 4.935427 4.268211 0.000000 29 H 4.292024 4.940879 2.462054 0.000000 30 H 4.430627 6.492048 5.970888 3.625519 0.000000 31 H 4.457133 6.026236 4.694367 2.348229 1.780249 32 H 4.456632 6.019653 4.672808 2.335322 1.780146 33 O 6.202785 4.687297 2.255572 4.641296 8.046712 34 H 6.781670 4.997521 3.197411 5.586071 8.935838 31 32 33 34 31 H 0.000000 32 H 1.785982 0.000000 33 O 6.907199 6.677888 0.000000 34 H 7.830865 7.588188 0.964905 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.599235 -2.211431 0.408063 2 8 0 4.457208 -2.138574 -0.445484 3 6 0 3.638987 -1.050872 -0.340969 4 6 0 3.841619 0.012185 0.540790 5 6 0 2.941940 1.074662 0.561574 6 6 0 1.821774 1.107891 -0.272519 7 6 0 0.932020 2.292964 -0.341187 8 6 0 -0.418091 2.295894 -0.634486 9 6 0 -1.412077 1.302288 -0.379408 10 6 0 -2.722831 1.493962 -0.901949 11 6 0 -3.737779 0.595256 -0.684093 12 6 0 -3.493709 -0.549965 0.090267 13 6 0 -2.222517 -0.761056 0.647854 14 6 0 -1.212311 0.141505 0.419880 15 1 0 -0.248752 -0.028761 0.877017 16 1 0 -2.053217 -1.631690 1.265251 17 7 0 -4.536143 -1.487502 0.321790 18 8 0 -5.665819 -1.268185 -0.156650 19 8 0 -4.295943 -2.506835 0.997248 20 1 0 -4.721435 0.757618 -1.100748 21 1 0 -2.919618 2.377758 -1.497774 22 1 0 -0.809476 3.229358 -1.028977 23 1 0 1.450419 3.211416 -0.581127 24 6 0 1.644762 0.032978 -1.158287 25 6 0 2.532706 -1.029323 -1.194971 26 1 0 2.386479 -1.850158 -1.886876 27 1 0 0.803496 0.037384 -1.840009 28 1 0 3.083053 1.890789 1.256139 29 1 0 4.687799 0.024057 1.213562 30 1 0 6.091145 -3.150523 0.166159 31 1 0 6.285576 -1.381778 0.221132 32 1 0 5.305822 -2.214401 1.460710 33 8 0 1.206939 3.050782 1.727541 34 1 0 0.390265 3.562320 1.678410 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5534424 0.1546731 0.1313366 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1419.2280865040 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.01D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.29D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000171 0.000023 0.000153 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20972208. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 679. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1273 499. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 679. Iteration 1 A^-1*A deviation from orthogonality is 5.91D-15 for 1853 1808. Error on total polarization charges = 0.02539 SCF Done: E(RB3LYP) = -935.941702448 A.U. after 12 cycles NFock= 12 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 -0.000027184 -0.000000674 0.000073213 2 8 0.000066182 -0.000007831 -0.000165326 3 6 -0.000037784 0.000006740 0.000107477 4 6 0.000019046 0.000004883 -0.000068111 5 6 0.000010395 -0.000082078 -0.000060446 6 6 -0.000260346 0.000492339 0.000166732 7 6 0.000081175 -0.000416258 -0.000120833 8 6 0.000152421 0.000278851 -0.000136115 9 6 0.000038733 -0.000209396 0.000139391 10 6 -0.000030473 0.000004601 0.000006273 11 6 0.000057742 0.000053035 -0.000049227 12 6 -0.000045785 -0.000023741 0.000050800 13 6 -0.000020078 -0.000049923 0.000000564 14 6 0.000031660 -0.000071984 0.000014666 15 1 0.000019231 -0.000002016 -0.000016531 16 1 0.000014645 0.000016704 -0.000007843 17 7 0.000036562 0.000004147 -0.000031865 18 8 -0.000033089 -0.000032795 0.000020000 19 8 0.000021466 0.000036186 -0.000005346 20 1 -0.000011486 -0.000017682 0.000005558 21 1 -0.000011211 -0.000016175 0.000004971 22 1 0.000028286 0.000063997 -0.000035751 23 1 0.000033595 -0.000032246 -0.000022412 24 6 0.000018896 -0.000002036 0.000016882 25 6 -0.000003425 0.000007217 -0.000011531 26 1 0.000006643 0.000000553 -0.000018724 27 1 -0.000007071 0.000002674 0.000018487 28 1 -0.000062726 -0.000018553 0.000035058 29 1 -0.000005163 0.000003010 0.000010279 30 1 -0.000012953 0.000003189 0.000028002 31 1 0.000024926 0.000022427 -0.000006883 32 1 -0.000012041 -0.000018042 -0.000021974 33 8 -0.000081733 0.000028530 0.000102678 34 1 0.000000945 -0.000027651 -0.000022114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492339 RMS 0.000091533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562081 RMS 0.000084048 Search for a saddle point. Step number 79 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 27 35 36 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 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 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01439 0.00131 0.00223 0.00472 0.00546 Eigenvalues --- 0.00994 0.01269 0.01319 0.01532 0.01561 Eigenvalues --- 0.01740 0.01773 0.01805 0.01852 0.02005 Eigenvalues --- 0.02095 0.02207 0.02287 0.02328 0.02443 Eigenvalues --- 0.02535 0.02607 0.02671 0.02821 0.02880 Eigenvalues --- 0.03055 0.03196 0.03753 0.04130 0.06036 Eigenvalues --- 0.08520 0.08557 0.09740 0.10857 0.10906 Eigenvalues --- 0.11013 0.11249 0.11318 0.11563 0.11799 Eigenvalues --- 0.12397 0.12424 0.12565 0.12761 0.14626 Eigenvalues --- 0.17336 0.17569 0.17636 0.18272 0.18478 Eigenvalues --- 0.18975 0.19151 0.19755 0.19996 0.21881 Eigenvalues --- 0.21983 0.23262 0.24868 0.25503 0.27270 Eigenvalues --- 0.28031 0.31628 0.32106 0.32435 0.32882 Eigenvalues --- 0.33073 0.33824 0.34173 0.34738 0.35173 Eigenvalues --- 0.35340 0.35484 0.35524 0.35594 0.35868 Eigenvalues --- 0.36162 0.36523 0.36584 0.37175 0.38687 Eigenvalues --- 0.39361 0.40353 0.40767 0.42826 0.43696 Eigenvalues --- 0.44049 0.44430 0.45811 0.46121 0.48494 Eigenvalues --- 0.48570 0.51843 0.51879 0.52133 0.64430 Eigenvalues --- 1.36776 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D32 D26 1 0.80495 0.24816 -0.18454 -0.15319 -0.14942 D36 D33 D35 D27 D41 1 -0.14405 -0.13053 0.12987 0.12461 0.12259 RFO step: Lambda0=2.601994865D-09 Lambda=-2.03893813D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00261753 RMS(Int)= 0.00000693 Iteration 2 RMS(Cart)= 0.00000686 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69780 -0.00000 0.00000 -0.00001 -0.00001 2.69778 R2 2.05484 0.00000 0.00000 0.00000 0.00000 2.05485 R3 2.06520 0.00000 0.00000 0.00001 0.00001 2.06520 R4 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 R5 2.57967 0.00000 0.00000 0.00003 0.00003 2.57970 R6 2.63795 -0.00002 0.00000 -0.00003 -0.00003 2.63791 R7 2.64132 -0.00002 0.00000 -0.00001 -0.00001 2.64131 R8 2.63121 0.00001 0.00000 0.00006 0.00006 2.63127 R9 2.04299 0.00000 0.00000 0.00000 0.00000 2.04299 R10 2.63993 -0.00000 0.00000 -0.00006 -0.00006 2.63987 R11 2.04265 -0.00003 0.00000 -0.00000 -0.00000 2.04265 R12 2.80341 0.00012 0.00000 0.00023 0.00023 2.80365 R13 2.65327 0.00001 0.00000 0.00001 0.00001 2.65328 R14 2.61085 0.00019 0.00000 0.00001 0.00001 2.61087 R15 2.04393 -0.00003 0.00000 -0.00005 -0.00005 2.04388 R16 4.19566 -0.00003 0.00000 -0.00107 -0.00107 4.19459 R17 2.69929 0.00010 0.00000 -0.00004 -0.00004 2.69925 R18 2.05291 -0.00000 0.00000 -0.00000 -0.00000 2.05290 R19 2.69103 -0.00000 0.00000 -0.00000 -0.00000 2.69103 R20 2.68991 0.00001 0.00000 -0.00002 -0.00002 2.68990 R21 2.59468 0.00001 0.00000 -0.00000 -0.00000 2.59467 R22 2.04827 -0.00000 0.00000 -0.00000 -0.00000 2.04827 R23 2.65285 -0.00003 0.00000 -0.00000 -0.00000 2.65285 R24 2.04190 0.00000 0.00000 -0.00000 -0.00000 2.04190 R25 2.65329 -0.00002 0.00000 -0.00000 -0.00000 2.65329 R26 2.68531 0.00002 0.00000 0.00001 0.00001 2.68531 R27 2.59595 0.00001 0.00000 0.00001 0.00001 2.59597 R28 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R29 2.04091 -0.00001 0.00000 0.00003 0.00003 2.04095 R30 2.35510 -0.00001 0.00000 -0.00000 -0.00000 2.35510 R31 2.35495 -0.00001 0.00000 -0.00000 -0.00000 2.35495 R32 4.39744 -0.00003 0.00000 -0.00143 -0.00143 4.39600 R33 2.61730 0.00000 0.00000 0.00001 0.00001 2.61731 R34 2.04623 0.00000 0.00000 0.00001 0.00001 2.04623 R35 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R36 1.82341 -0.00000 0.00000 -0.00003 -0.00003 1.82338 A1 1.84726 0.00000 0.00000 0.00001 0.00001 1.84726 A2 1.94055 0.00000 0.00000 0.00001 0.00001 1.94056 A3 1.94043 0.00000 0.00000 -0.00000 -0.00000 1.94043 A4 1.91078 0.00000 0.00000 -0.00002 -0.00002 1.91077 A5 1.91072 -0.00000 0.00000 0.00001 0.00001 1.91073 A6 1.91289 -0.00000 0.00000 -0.00001 -0.00001 1.91288 A7 2.06504 -0.00000 0.00000 -0.00001 -0.00001 2.06504 A8 2.17504 0.00001 0.00000 0.00002 0.00002 2.17506 A9 2.02629 0.00001 0.00000 -0.00000 -0.00000 2.02629 A10 2.08184 -0.00001 0.00000 -0.00001 -0.00001 2.08183 A11 2.09063 0.00000 0.00000 0.00004 0.00004 2.09067 A12 2.11187 -0.00000 0.00000 0.00001 0.00001 2.11188 A13 2.08067 -0.00000 0.00000 -0.00005 -0.00005 2.08063 A14 2.12627 0.00003 0.00000 -0.00004 -0.00004 2.12623 A15 2.09598 -0.00005 0.00000 -0.00012 -0.00012 2.09587 A16 2.06051 0.00002 0.00000 0.00016 0.00016 2.06067 A17 2.12652 0.00022 0.00000 0.00049 0.00049 2.12701 A18 2.04828 -0.00006 0.00000 0.00001 0.00001 2.04829 A19 2.10222 -0.00016 0.00000 -0.00048 -0.00048 2.10174 A20 2.21132 0.00041 0.00000 0.00014 0.00014 2.21146 A21 1.98356 -0.00014 0.00000 -0.00013 -0.00013 1.98344 A22 1.72669 -0.00025 0.00000 0.00051 0.00051 1.72720 A23 2.00366 -0.00024 0.00000 -0.00019 -0.00019 2.00347 A24 1.89450 0.00007 0.00000 -0.00001 -0.00001 1.89449 A25 2.26611 0.00056 0.00000 0.00017 0.00017 2.26628 A26 2.01637 -0.00029 0.00000 -0.00007 -0.00007 2.01630 A27 1.99528 -0.00027 0.00000 0.00006 0.00006 1.99534 A28 2.07301 -0.00012 0.00000 0.00001 0.00001 2.07302 A29 2.17714 0.00017 0.00000 0.00001 0.00001 2.17715 A30 2.03195 -0.00005 0.00000 -0.00000 -0.00000 2.03195 A31 2.13421 0.00003 0.00000 -0.00001 -0.00001 2.13420 A32 2.06983 -0.00002 0.00000 -0.00000 -0.00000 2.06983 A33 2.07912 -0.00002 0.00000 0.00001 0.00001 2.07913 A34 2.08629 -0.00000 0.00000 -0.00000 -0.00000 2.08629 A35 2.10993 0.00000 0.00000 -0.00000 -0.00000 2.10993 A36 2.08697 0.00000 0.00000 0.00000 0.00000 2.08697 A37 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A38 2.09504 -0.00000 0.00000 -0.00002 -0.00002 2.09503 A39 2.09471 0.00000 0.00000 0.00002 0.00002 2.09473 A40 2.09567 0.00000 0.00000 -0.00001 -0.00001 2.09566 A41 2.08270 -0.00000 0.00000 -0.00000 -0.00000 2.08270 A42 2.10474 0.00000 0.00000 0.00002 0.00002 2.10475 A43 2.12441 0.00002 0.00000 -0.00000 -0.00000 2.12441 A44 2.08455 0.00001 0.00000 0.00003 0.00003 2.08458 A45 2.07404 -0.00003 0.00000 -0.00003 -0.00003 2.07401 A46 2.07866 -0.00000 0.00000 -0.00001 -0.00001 2.07864 A47 2.07897 -0.00001 0.00000 0.00001 0.00001 2.07898 A48 2.12556 0.00001 0.00000 0.00001 0.00001 2.12557 A49 2.12126 0.00003 0.00000 0.00002 0.00002 2.12128 A50 2.08520 -0.00002 0.00000 -0.00002 -0.00002 2.08518 A51 2.07663 -0.00001 0.00000 0.00000 0.00000 2.07663 A52 2.09794 0.00000 0.00000 -0.00002 -0.00002 2.09793 A53 2.07753 -0.00000 0.00000 0.00001 0.00001 2.07754 A54 2.10769 -0.00000 0.00000 0.00001 0.00001 2.10769 A55 1.59950 -0.00002 0.00000 -0.00069 -0.00069 1.59882 A56 1.57224 -0.00003 0.00000 0.00358 0.00358 1.57583 D1 3.12965 0.00006 0.00000 -0.00124 -0.00124 3.12841 D2 -1.08012 0.00006 0.00000 -0.00125 -0.00125 -1.08137 D3 1.05637 0.00006 0.00000 -0.00126 -0.00126 1.05511 D4 0.00824 -0.00004 0.00000 0.00153 0.00153 0.00977 D5 -3.13790 -0.00004 0.00000 0.00134 0.00134 -3.13656 D6 3.13976 0.00000 0.00000 -0.00023 -0.00023 3.13953 D7 -0.00489 0.00001 0.00000 -0.00011 -0.00011 -0.00500 D8 0.00284 0.00001 0.00000 -0.00003 -0.00003 0.00282 D9 3.14138 0.00001 0.00000 0.00009 0.00009 3.14147 D10 3.13906 0.00000 0.00000 0.00030 0.00030 3.13936 D11 -0.00969 0.00001 0.00000 0.00034 0.00034 -0.00935 D12 -0.00681 0.00000 0.00000 0.00012 0.00012 -0.00670 D13 3.12761 0.00001 0.00000 0.00016 0.00016 3.12777 D14 0.01042 0.00000 0.00000 -0.00010 -0.00010 0.01032 D15 3.12012 0.00001 0.00000 0.00032 0.00032 3.12044 D16 -3.12817 -0.00001 0.00000 -0.00022 -0.00022 -3.12839 D17 -0.01847 0.00001 0.00000 0.00020 0.00020 -0.01827 D18 -3.04183 -0.00005 0.00000 -0.00007 -0.00007 -3.04191 D19 -0.01896 -0.00001 0.00000 0.00014 0.00014 -0.01882 D20 0.13103 -0.00006 0.00000 -0.00048 -0.00048 0.13055 D21 -3.12928 -0.00002 0.00000 -0.00027 -0.00027 -3.12955 D22 -2.63351 -0.00004 0.00000 0.00338 0.00338 -2.63013 D23 0.96471 -0.00004 0.00000 0.00388 0.00388 0.96859 D24 -0.51734 0.00008 0.00000 0.00394 0.00394 -0.51340 D25 0.63041 -0.00009 0.00000 0.00312 0.00312 0.63353 D26 -2.05456 -0.00008 0.00000 0.00362 0.00362 -2.05093 D27 2.74658 0.00003 0.00000 0.00369 0.00369 2.75027 D28 0.01486 0.00002 0.00000 -0.00005 -0.00005 0.01481 D29 -3.11141 -0.00001 0.00000 -0.00018 -0.00018 -3.11159 D30 3.03947 0.00008 0.00000 0.00023 0.00023 3.03970 D31 -0.08680 0.00005 0.00000 0.00010 0.00010 -0.08670 D32 0.53563 -0.00012 0.00000 -0.00251 -0.00251 0.53312 D33 -2.72542 -0.00004 0.00000 -0.00074 -0.00074 -2.72616 D34 -3.06705 -0.00010 0.00000 -0.00300 -0.00300 -3.07005 D35 -0.04491 -0.00002 0.00000 -0.00123 -0.00123 -0.04615 D36 -1.50678 -0.00014 0.00000 -0.00335 -0.00335 -1.51013 D37 1.51535 -0.00006 0.00000 -0.00158 -0.00158 1.51378 D38 -2.79583 -0.00015 0.00000 0.00895 0.00895 -2.78689 D39 -0.46241 0.00023 0.00000 0.00942 0.00942 -0.45299 D40 -3.03587 0.00007 0.00000 0.00154 0.00154 -3.03433 D41 0.15768 0.00008 0.00000 0.00086 0.00086 0.15854 D42 0.22401 -0.00001 0.00000 -0.00020 -0.00020 0.22381 D43 -2.86563 0.00001 0.00000 -0.00088 -0.00088 -2.86652 D44 -3.12453 0.00002 0.00000 -0.00136 -0.00136 -3.12590 D45 0.02500 0.00002 0.00000 -0.00121 -0.00121 0.02379 D46 -0.03060 0.00002 0.00000 -0.00074 -0.00074 -0.03134 D47 3.11893 0.00002 0.00000 -0.00059 -0.00059 3.11834 D48 3.11680 -0.00004 0.00000 0.00121 0.00121 3.11801 D49 -0.00363 -0.00000 0.00000 0.00115 0.00115 -0.00248 D50 0.02605 -0.00002 0.00000 0.00054 0.00054 0.02660 D51 -3.09438 0.00001 0.00000 0.00048 0.00048 -3.09389 D52 0.01189 -0.00000 0.00000 0.00037 0.00037 0.01226 D53 -3.12950 -0.00000 0.00000 0.00022 0.00022 -3.12928 D54 -3.13768 -0.00000 0.00000 0.00022 0.00022 -3.13747 D55 0.00411 0.00000 0.00000 0.00007 0.00007 0.00419 D56 0.01264 -0.00001 0.00000 0.00023 0.00023 0.01287 D57 -3.14090 -0.00002 0.00000 0.00026 0.00026 -3.14064 D58 -3.12915 -0.00001 0.00000 0.00037 0.00037 -3.12878 D59 0.00049 -0.00003 0.00000 0.00041 0.00041 0.00090 D60 -0.01698 0.00000 0.00000 -0.00042 -0.00042 -0.01740 D61 3.11174 -0.00002 0.00000 -0.00028 -0.00028 3.11146 D62 3.13656 0.00002 0.00000 -0.00045 -0.00045 3.13611 D63 -0.01791 0.00000 0.00000 -0.00031 -0.00031 -0.01822 D64 -0.01563 0.00006 0.00000 0.00296 0.00296 -0.01266 D65 3.12554 0.00006 0.00000 0.00293 0.00293 3.12847 D66 3.11401 0.00004 0.00000 0.00300 0.00300 3.11701 D67 -0.02801 0.00004 0.00000 0.00297 0.00297 -0.02504 D68 -0.00313 0.00001 0.00000 0.00001 0.00001 -0.00312 D69 3.11742 -0.00002 0.00000 0.00007 0.00007 3.11749 D70 -3.13169 0.00003 0.00000 -0.00013 -0.00013 -3.13182 D71 -0.01114 -0.00000 0.00000 -0.00007 -0.00007 -0.01120 D72 1.63043 0.00002 0.00000 -0.00844 -0.00844 1.62199 D73 -0.00227 -0.00002 0.00000 -0.00008 -0.00008 -0.00235 D74 -3.13657 -0.00002 0.00000 -0.00012 -0.00012 -3.13669 D75 3.12407 0.00001 0.00000 0.00006 0.00006 3.12413 D76 -0.01023 0.00000 0.00000 0.00001 0.00001 -0.01022 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.013947 0.001800 NO RMS Displacement 0.002616 0.001200 NO Predicted change in Energy=-1.018163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.156756 0.290967 0.982751 2 8 0 -0.241414 -0.708010 1.432471 3 6 0 0.957895 -0.304071 1.944368 4 6 0 1.357289 1.027289 2.073083 5 6 0 2.605599 1.325879 2.612867 6 6 0 3.488725 0.324806 3.024500 7 6 0 4.764559 0.640286 3.712878 8 6 0 5.929590 -0.101327 3.673366 9 6 0 6.450990 -0.931994 2.634903 10 6 0 7.621153 -1.700859 2.894564 11 6 0 8.193657 -2.508895 1.943478 12 6 0 7.625364 -2.578801 0.661724 13 6 0 6.488659 -1.813241 0.356429 14 6 0 5.920247 -1.011847 1.316535 15 1 0 5.059875 -0.414291 1.053603 16 1 0 6.075956 -1.853151 -0.641533 17 7 0 8.208452 -3.412497 -0.330353 18 8 0 9.232636 -4.064335 -0.048703 19 8 0 7.681680 -3.472440 -1.458137 20 1 0 9.075423 -3.091512 2.168397 21 1 0 8.067670 -1.648944 3.880848 22 1 0 6.602612 0.039036 4.514495 23 1 0 4.639912 1.241908 4.603000 24 6 0 3.060849 -1.006206 2.895267 25 6 0 1.820626 -1.320261 2.364693 26 1 0 1.501353 -2.351713 2.274934 27 1 0 3.706791 -1.808312 3.229761 28 1 0 2.927758 2.354267 2.696679 29 1 0 0.712233 1.835208 1.756928 30 1 0 -2.023970 -0.247900 0.608649 31 1 0 -1.460725 0.946101 1.802960 32 1 0 -0.723940 0.889017 0.177041 33 8 0 5.162302 2.628516 2.809698 34 1 0 6.099277 2.572817 3.033278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427605 0.000000 3 C 2.398025 1.365118 0.000000 4 C 2.837502 2.444893 1.395924 0.000000 5 C 4.228905 3.692631 2.412168 1.392408 0.000000 6 C 5.074483 4.185117 2.822636 2.437560 1.396961 7 C 6.529747 5.663738 4.302340 3.801077 2.518168 8 C 7.590099 6.593252 5.267665 4.973994 3.769680 9 C 7.880548 6.803255 5.571824 5.486366 4.459316 10 C 9.201853 8.058748 6.874075 6.881396 5.864834 11 C 9.807775 8.640297 7.564225 7.697877 6.810283 12 C 9.244688 8.122813 7.160637 7.367807 6.652181 13 C 7.954392 6.904584 5.948824 6.111176 5.479392 14 C 7.203660 6.170237 5.051739 5.054802 4.258208 15 H 6.256909 5.322920 4.199030 4.102028 3.388652 16 H 7.716713 6.746999 5.939788 6.158887 5.721951 17 N 10.156132 9.045553 8.210192 8.510384 7.906118 18 O 11.312472 10.159547 9.305013 9.614972 8.947400 19 O 9.911565 8.875421 8.174649 8.527308 8.084771 20 H 10.841790 9.645005 8.585702 8.748897 7.846624 21 H 9.861656 8.713254 7.490497 7.447110 6.347564 22 H 8.529037 7.543052 6.211771 5.869458 4.609583 23 H 6.900134 6.138549 4.797460 4.149958 2.847123 24 C 4.809217 3.624035 2.412388 2.777266 2.392827 25 C 3.656587 2.344333 1.397720 2.410541 2.771250 26 H 3.964724 2.539437 2.144169 3.388090 3.854639 27 H 5.754139 4.475403 3.386947 3.859883 3.378806 28 H 4.886513 4.584693 3.393094 2.148514 1.080922 29 H 2.545025 2.735448 2.161480 1.081103 2.139365 30 H 1.087377 2.016901 3.267846 3.899178 5.284561 31 H 1.092859 2.088077 2.726288 2.832095 4.163554 32 H 1.092777 2.087925 2.715782 2.818796 4.148485 33 O 6.980857 6.498408 5.198644 4.193406 2.876167 34 H 7.877913 7.316473 5.991329 5.079082 3.733281 6 7 8 9 10 6 C 0.000000 7 C 1.483625 0.000000 8 C 2.561335 1.381611 0.000000 9 C 3.241349 2.545220 1.428381 0.000000 10 C 4.604038 3.782952 2.454877 1.424030 0.000000 11 C 5.597754 4.980645 3.730267 2.449811 1.373043 12 C 5.579016 5.277903 4.252471 2.825696 2.399244 13 C 4.548566 4.500896 3.774292 2.443247 2.781600 14 C 3.258234 3.131712 2.526616 1.423432 2.420330 15 H 2.626635 2.875950 2.778040 2.168807 3.406544 16 H 4.987690 5.186317 4.659256 3.424064 3.861970 17 N 6.891901 6.680806 5.673343 4.246682 3.697934 18 O 7.855039 7.499777 6.361552 4.975023 4.104353 19 O 7.217616 7.222431 6.384868 4.972066 4.699805 20 H 6.604190 5.907223 4.593735 3.430568 2.139190 21 H 5.059225 4.022354 2.647556 2.163343 1.083895 22 H 3.463818 2.093449 1.086350 2.121027 2.586279 23 H 2.158233 1.081575 2.081291 3.446631 4.523985 24 C 1.404056 2.506403 3.107077 3.400934 4.612908 25 C 2.433957 3.785246 4.481296 4.654464 5.837100 26 H 3.416907 4.654917 5.160342 5.161791 6.185427 27 H 2.154037 2.710703 2.837503 2.941499 3.930157 28 H 2.130930 2.710024 3.999357 4.818349 6.205737 29 H 3.405431 4.655634 5.885891 6.431297 7.844180 30 H 6.046002 7.517263 8.524852 8.740631 10.018229 31 H 5.135682 6.518856 7.694952 8.174020 9.522527 32 H 5.115947 6.533578 7.581196 7.799794 9.150573 33 O 2.855534 2.219682 2.964235 3.790580 4.979622 34 H 3.445085 2.444996 2.754914 3.544870 4.538685 11 12 13 14 15 11 C 0.000000 12 C 1.403829 0.000000 13 C 2.430982 1.404060 0.000000 14 C 2.793314 2.406562 1.373727 0.000000 15 H 3.872962 3.379409 2.117673 1.080022 0.000000 16 H 3.405428 2.150747 1.080669 2.136836 2.444632 17 N 2.446839 1.421006 2.446830 3.702869 4.562687 18 O 2.732701 2.301052 3.572249 4.706748 5.652418 19 O 3.572327 2.301211 2.732927 4.105602 4.747102 20 H 1.080529 2.153046 3.407133 3.873733 4.953272 21 H 2.123391 3.379797 3.865462 3.404853 4.308656 22 H 3.953923 4.768955 4.553397 3.434665 3.816191 23 H 5.811256 6.248552 5.548439 4.185634 3.939237 24 C 5.432283 5.319451 4.341300 3.266281 2.781761 25 C 6.496598 6.178916 5.105555 4.242717 3.610051 26 H 6.702350 6.336996 5.370646 4.715972 4.231823 27 H 4.719884 4.748018 3.999357 3.032191 2.917155 28 H 7.207451 7.109409 5.960278 4.710681 3.861416 29 H 8.653192 8.274921 6.974215 5.951729 4.945392 30 H 10.549586 9.927011 8.659028 8.012197 7.099756 31 H 10.254942 9.812460 8.538099 7.651727 6.703016 32 H 9.705135 9.053815 7.704283 7.004068 5.993287 33 O 6.027639 6.147895 5.244707 4.007026 3.514688 34 H 5.603382 5.873021 5.153120 3.978577 3.731258 16 17 18 19 20 16 H 0.000000 17 N 2.660063 0.000000 18 O 3.899412 1.246263 0.000000 19 O 2.422249 1.246185 2.177684 0.000000 20 H 4.292558 2.664287 2.426239 3.903764 0.000000 21 H 4.945762 4.567730 4.757377 5.654988 2.455413 22 H 5.517460 6.161522 6.676635 7.011931 4.628099 23 H 6.256736 7.663938 8.419482 8.259226 6.661800 24 C 4.724102 6.533964 7.490665 6.810764 6.407179 25 C 5.237289 7.241895 8.263916 7.321055 7.470471 26 H 5.448058 7.273098 8.252581 7.306728 7.610860 27 H 4.538929 5.959260 6.809767 6.367531 5.620970 28 H 6.225526 8.384761 9.406756 8.591437 8.229786 29 H 6.937300 9.385545 10.519609 9.331718 9.715185 30 H 8.351562 10.751691 11.904136 10.434026 11.563541 31 H 8.403149 10.818567 11.953288 10.664981 11.289211 32 H 7.377543 9.927140 11.122952 9.609920 10.762789 33 O 5.729842 7.458739 8.338604 7.860238 6.960064 34 H 5.752736 7.182383 7.960423 7.695579 6.456786 21 22 23 24 25 21 H 0.000000 22 H 2.323184 0.000000 23 H 4.541813 2.303676 0.000000 24 C 5.143223 4.032185 3.234782 0.000000 25 C 6.436794 5.416338 4.418495 1.385023 0.000000 26 H 6.796276 6.062520 5.308913 2.151099 1.083460 27 H 4.412095 3.667290 3.472801 1.082821 2.131702 28 H 6.621681 4.708428 2.793362 3.368966 3.852026 29 H 8.411469 6.747367 4.886593 3.858166 3.399250 30 H 10.701001 9.473958 7.910859 5.626636 4.360570 31 H 10.091690 8.555267 6.719040 5.044727 4.027308 32 H 9.871771 8.556537 6.963085 5.030432 4.017655 33 O 5.280643 3.418512 2.326264 4.199361 5.192077 34 H 4.734577 2.977817 2.522914 4.696861 5.823222 26 27 28 29 30 26 H 0.000000 27 H 2.463927 0.000000 28 H 4.935458 4.268270 0.000000 29 H 4.292010 4.940835 2.461931 0.000000 30 H 4.430625 6.492052 5.970825 3.625561 0.000000 31 H 4.457829 6.027087 4.694726 2.348272 1.780242 32 H 4.455942 6.018809 4.672305 2.335362 1.780153 33 O 6.204127 4.688326 2.254146 4.641204 8.047415 34 H 6.779896 4.995687 3.196810 5.585103 8.934339 31 32 33 34 31 H 0.000000 32 H 1.785979 0.000000 33 O 6.907137 6.678667 0.000000 34 H 7.830295 7.586143 0.964889 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.595227 -2.215076 0.409168 2 8 0 4.454847 -2.139930 -0.446369 3 6 0 3.637226 -1.051790 -0.341515 4 6 0 3.839937 0.010445 0.541189 5 6 0 2.941050 1.073633 0.562075 6 6 0 1.821677 1.108386 -0.272969 7 6 0 0.932334 2.293908 -0.341895 8 6 0 -0.418257 2.297298 -0.632994 9 6 0 -1.412095 1.303690 -0.377451 10 6 0 -2.723109 1.495339 -0.899345 11 6 0 -3.737510 0.595821 -0.682309 12 6 0 -3.492708 -0.550025 0.090896 13 6 0 -2.221431 -0.760782 0.648409 14 6 0 -1.211713 0.142497 0.421070 15 1 0 -0.248055 -0.027595 0.878103 16 1 0 -2.051653 -1.631797 1.265137 17 7 0 -4.534505 -1.488556 0.321282 18 8 0 -5.663426 -1.271123 -0.159792 19 8 0 -4.294507 -2.506856 0.998366 20 1 0 -4.721328 0.758085 -1.098622 21 1 0 -2.920506 2.379716 -1.494106 22 1 0 -0.809763 3.230715 -1.027471 23 1 0 1.450836 3.211577 -0.584471 24 6 0 1.644540 0.034242 -1.159655 25 6 0 2.531639 -1.028771 -1.196365 26 1 0 2.385255 -1.849042 -1.888905 27 1 0 0.803774 0.039780 -1.841991 28 1 0 3.082515 1.889202 1.257219 29 1 0 4.685635 0.021238 1.214585 30 1 0 6.086187 -3.154723 0.167485 31 1 0 6.283142 -1.386315 0.224056 32 1 0 5.299920 -2.218340 1.461283 33 8 0 1.211161 3.055892 1.724170 34 1 0 0.390124 3.560636 1.677861 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5527639 0.1547889 0.1313744 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1419.2637237208 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.01D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.32D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000042 0.000078 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= 20924643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 169. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2410 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 123. Iteration 1 A^-1*A deviation from orthogonality is 6.72D-15 for 2297 2269. Error on total polarization charges = 0.02540 SCF Done: E(RB3LYP) = -935.941703842 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 -0.000030564 0.000000606 0.000081338 2 8 0.000074447 -0.000009766 -0.000187358 3 6 -0.000042522 0.000010134 0.000119667 4 6 0.000018042 -0.000002026 -0.000069236 5 6 0.000010679 -0.000060779 -0.000027752 6 6 -0.000233000 0.000439659 0.000151503 7 6 0.000068700 -0.000362376 -0.000110098 8 6 0.000129686 0.000244976 -0.000111445 9 6 0.000031434 -0.000198227 0.000118529 10 6 -0.000028956 0.000007033 0.000009409 11 6 0.000052263 0.000049081 -0.000044232 12 6 -0.000045335 -0.000027281 0.000048707 13 6 -0.000007150 -0.000032173 -0.000005188 14 6 0.000028545 -0.000058556 -0.000004810 15 1 0.000016528 -0.000008362 -0.000004730 16 1 0.000012417 0.000015335 -0.000006166 17 7 0.000036945 0.000011220 -0.000031076 18 8 -0.000023001 -0.000022382 0.000012609 19 8 0.000014730 0.000024106 -0.000001368 20 1 -0.000013574 -0.000018378 0.000005775 21 1 -0.000015722 -0.000022640 0.000007509 22 1 0.000024506 0.000056320 -0.000031328 23 1 0.000040298 -0.000015775 -0.000023067 24 6 0.000014587 -0.000002707 0.000003878 25 6 -0.000005377 0.000006628 -0.000003689 26 1 0.000005589 0.000000122 -0.000015601 27 1 -0.000004681 0.000002133 0.000014177 28 1 -0.000054698 -0.000033481 0.000029585 29 1 -0.000005128 0.000002620 0.000008798 30 1 -0.000013893 0.000003459 0.000029487 31 1 0.000026536 0.000023826 -0.000007598 32 1 -0.000013033 -0.000019415 -0.000023594 33 8 -0.000066076 0.000013879 0.000065048 34 1 -0.000003221 -0.000016814 0.000002318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439659 RMS 0.000082094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000510423 RMS 0.000075520 Search for a saddle point. Step number 80 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 35 36 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 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 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01446 0.00145 0.00248 0.00469 0.00537 Eigenvalues --- 0.00938 0.01271 0.01368 0.01531 0.01584 Eigenvalues --- 0.01740 0.01775 0.01805 0.01850 0.02004 Eigenvalues --- 0.02095 0.02208 0.02288 0.02327 0.02439 Eigenvalues --- 0.02535 0.02607 0.02672 0.02821 0.02877 Eigenvalues --- 0.03055 0.03176 0.03747 0.04071 0.06004 Eigenvalues --- 0.08520 0.08557 0.09738 0.10857 0.10906 Eigenvalues --- 0.11009 0.11249 0.11310 0.11562 0.11799 Eigenvalues --- 0.12406 0.12425 0.12565 0.12761 0.14624 Eigenvalues --- 0.17337 0.17567 0.17630 0.18272 0.18469 Eigenvalues --- 0.18972 0.19150 0.19756 0.19996 0.21881 Eigenvalues --- 0.21983 0.23263 0.24869 0.25488 0.27269 Eigenvalues --- 0.28027 0.31628 0.32106 0.32437 0.32882 Eigenvalues --- 0.33072 0.33824 0.34173 0.34737 0.35171 Eigenvalues --- 0.35340 0.35485 0.35523 0.35594 0.35868 Eigenvalues --- 0.36161 0.36523 0.36580 0.37174 0.38690 Eigenvalues --- 0.39355 0.40354 0.40767 0.42826 0.43695 Eigenvalues --- 0.44030 0.44407 0.45782 0.46121 0.48494 Eigenvalues --- 0.48569 0.51842 0.51879 0.52132 0.64430 Eigenvalues --- 1.33314 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D32 D36 1 0.80510 0.24676 -0.17864 -0.15537 -0.14706 D26 D33 D27 D35 D25 1 -0.14335 -0.13127 0.13098 0.12897 0.12586 RFO step: Lambda0=3.496122992D-10 Lambda=-1.56271088D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00225940 RMS(Int)= 0.00000301 Iteration 2 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69778 -0.00000 0.00000 -0.00000 -0.00000 2.69778 R2 2.05485 0.00000 0.00000 0.00000 0.00000 2.05485 R3 2.06520 0.00000 0.00000 -0.00001 -0.00001 2.06520 R4 2.06505 0.00000 0.00000 0.00001 0.00001 2.06506 R5 2.57970 0.00001 0.00000 0.00004 0.00004 2.57974 R6 2.63791 -0.00002 0.00000 -0.00003 -0.00003 2.63788 R7 2.64131 -0.00002 0.00000 -0.00002 -0.00002 2.64129 R8 2.63127 0.00001 0.00000 0.00007 0.00007 2.63134 R9 2.04299 0.00000 0.00000 0.00001 0.00001 2.04300 R10 2.63987 -0.00001 0.00000 -0.00005 -0.00005 2.63982 R11 2.04265 -0.00005 0.00000 -0.00004 -0.00004 2.04261 R12 2.80365 0.00010 0.00000 0.00020 0.00020 2.80385 R13 2.65328 0.00001 0.00000 0.00001 0.00001 2.65330 R14 2.61087 0.00017 0.00000 -0.00003 -0.00003 2.61083 R15 2.04388 -0.00003 0.00000 -0.00004 -0.00004 2.04384 R16 4.19459 -0.00002 0.00000 -0.00069 -0.00069 4.19390 R17 2.69925 0.00010 0.00000 -0.00001 -0.00001 2.69924 R18 2.05290 -0.00000 0.00000 -0.00000 -0.00000 2.05290 R19 2.69103 -0.00001 0.00000 -0.00002 -0.00002 2.69101 R20 2.68990 0.00001 0.00000 -0.00001 -0.00001 2.68989 R21 2.59467 0.00001 0.00000 -0.00000 -0.00000 2.59467 R22 2.04827 -0.00000 0.00000 -0.00000 -0.00000 2.04827 R23 2.65285 -0.00003 0.00000 -0.00001 -0.00001 2.65284 R24 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 R25 2.65329 -0.00001 0.00000 0.00000 0.00000 2.65329 R26 2.68531 0.00002 0.00000 0.00003 0.00003 2.68534 R27 2.59597 0.00001 0.00000 0.00002 0.00002 2.59599 R28 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R29 2.04095 -0.00002 0.00000 0.00002 0.00002 2.04097 R30 2.35510 -0.00000 0.00000 -0.00001 -0.00001 2.35509 R31 2.35495 -0.00001 0.00000 -0.00001 -0.00001 2.35494 R32 4.39600 -0.00002 0.00000 -0.00109 -0.00109 4.39491 R33 2.61731 0.00000 0.00000 0.00000 0.00000 2.61732 R34 2.04623 0.00000 0.00000 0.00001 0.00001 2.04624 R35 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R36 1.82338 -0.00000 0.00000 -0.00002 -0.00002 1.82336 A1 1.84726 0.00000 0.00000 0.00001 0.00001 1.84727 A2 1.94056 0.00000 0.00000 0.00000 0.00000 1.94056 A3 1.94043 0.00000 0.00000 0.00001 0.00001 1.94044 A4 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91076 A5 1.91073 -0.00000 0.00000 -0.00001 -0.00001 1.91072 A6 1.91288 -0.00000 0.00000 -0.00001 -0.00001 1.91287 A7 2.06504 -0.00000 0.00000 -0.00001 -0.00001 2.06503 A8 2.17506 0.00001 0.00000 0.00000 0.00000 2.17506 A9 2.02629 0.00000 0.00000 0.00001 0.00001 2.02630 A10 2.08183 -0.00001 0.00000 -0.00001 -0.00001 2.08181 A11 2.09067 0.00000 0.00000 0.00005 0.00005 2.09072 A12 2.11188 -0.00000 0.00000 -0.00001 -0.00001 2.11187 A13 2.08063 -0.00000 0.00000 -0.00004 -0.00004 2.08059 A14 2.12623 0.00003 0.00000 -0.00005 -0.00005 2.12618 A15 2.09587 -0.00004 0.00000 -0.00007 -0.00007 2.09580 A16 2.06067 0.00001 0.00000 0.00013 0.00013 2.06080 A17 2.12701 0.00019 0.00000 0.00045 0.00045 2.12747 A18 2.04829 -0.00005 0.00000 0.00000 0.00000 2.04829 A19 2.10174 -0.00013 0.00000 -0.00045 -0.00045 2.10129 A20 2.21146 0.00037 0.00000 0.00011 0.00011 2.21157 A21 1.98344 -0.00013 0.00000 -0.00009 -0.00009 1.98335 A22 1.72720 -0.00021 0.00000 0.00043 0.00043 1.72764 A23 2.00347 -0.00021 0.00000 -0.00023 -0.00023 2.00323 A24 1.89449 0.00006 0.00000 0.00014 0.00014 1.89463 A25 2.26628 0.00051 0.00000 0.00013 0.00013 2.26641 A26 2.01630 -0.00026 0.00000 -0.00003 -0.00003 2.01627 A27 1.99534 -0.00024 0.00000 0.00006 0.00006 1.99540 A28 2.07302 -0.00012 0.00000 -0.00000 -0.00000 2.07302 A29 2.17715 0.00016 0.00000 0.00002 0.00002 2.17717 A30 2.03195 -0.00004 0.00000 0.00001 0.00001 2.03197 A31 2.13420 0.00003 0.00000 -0.00001 -0.00001 2.13418 A32 2.06983 -0.00001 0.00000 0.00000 0.00000 2.06983 A33 2.07913 -0.00002 0.00000 0.00001 0.00001 2.07914 A34 2.08629 -0.00000 0.00000 -0.00001 -0.00001 2.08628 A35 2.10993 0.00000 0.00000 0.00001 0.00001 2.10993 A36 2.08697 -0.00000 0.00000 0.00000 0.00000 2.08697 A37 2.09337 -0.00000 0.00000 0.00001 0.00001 2.09338 A38 2.09503 -0.00000 0.00000 -0.00003 -0.00003 2.09499 A39 2.09473 0.00000 0.00000 0.00002 0.00002 2.09475 A40 2.09566 -0.00000 0.00000 -0.00002 -0.00002 2.09565 A41 2.08270 -0.00000 0.00000 -0.00000 -0.00000 2.08270 A42 2.10475 -0.00000 0.00000 0.00002 0.00002 2.10477 A43 2.12441 0.00002 0.00000 -0.00002 -0.00002 2.12439 A44 2.08458 -0.00000 0.00000 -0.00001 -0.00001 2.08457 A45 2.07401 -0.00002 0.00000 0.00003 0.00003 2.07404 A46 2.07864 -0.00000 0.00000 -0.00001 -0.00001 2.07863 A47 2.07898 -0.00000 0.00000 0.00001 0.00001 2.07898 A48 2.12557 0.00001 0.00000 0.00001 0.00001 2.12557 A49 2.12128 0.00003 0.00000 0.00003 0.00003 2.12131 A50 2.08518 -0.00002 0.00000 -0.00004 -0.00004 2.08513 A51 2.07663 -0.00001 0.00000 0.00001 0.00001 2.07665 A52 2.09793 0.00000 0.00000 -0.00002 -0.00002 2.09790 A53 2.07754 -0.00000 0.00000 0.00002 0.00002 2.07756 A54 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10770 A55 1.59882 -0.00002 0.00000 -0.00061 -0.00061 1.59821 A56 1.57583 -0.00003 0.00000 0.00158 0.00158 1.57740 D1 3.12841 0.00006 0.00000 0.00173 0.00173 3.13013 D2 -1.08137 0.00007 0.00000 0.00173 0.00173 -1.07964 D3 1.05511 0.00007 0.00000 0.00173 0.00173 1.05684 D4 0.00977 -0.00005 0.00000 -0.00154 -0.00154 0.00823 D5 -3.13656 -0.00005 0.00000 -0.00146 -0.00146 -3.13802 D6 3.13953 0.00001 0.00000 -0.00007 -0.00007 3.13947 D7 -0.00500 0.00001 0.00000 0.00004 0.00004 -0.00495 D8 0.00282 0.00000 0.00000 -0.00014 -0.00014 0.00267 D9 3.14147 0.00001 0.00000 -0.00003 -0.00003 3.14144 D10 3.13936 -0.00000 0.00000 0.00006 0.00006 3.13943 D11 -0.00935 0.00001 0.00000 0.00007 0.00007 -0.00929 D12 -0.00670 0.00000 0.00000 0.00013 0.00013 -0.00656 D13 3.12777 0.00001 0.00000 0.00014 0.00014 3.12791 D14 0.01032 0.00000 0.00000 0.00003 0.00003 0.01035 D15 3.12044 0.00001 0.00000 0.00054 0.00054 3.12099 D16 -3.12839 -0.00000 0.00000 -0.00007 -0.00007 -3.12846 D17 -0.01827 0.00001 0.00000 0.00044 0.00044 -0.01783 D18 -3.04191 -0.00004 0.00000 -0.00000 -0.00000 -3.04191 D19 -0.01882 -0.00001 0.00000 0.00008 0.00008 -0.01873 D20 0.13055 -0.00005 0.00000 -0.00050 -0.00050 0.13005 D21 -3.12955 -0.00002 0.00000 -0.00041 -0.00041 -3.12996 D22 -2.63013 -0.00005 0.00000 0.00317 0.00317 -2.62695 D23 0.96859 -0.00004 0.00000 0.00378 0.00378 0.97237 D24 -0.51340 0.00006 0.00000 0.00387 0.00387 -0.50953 D25 0.63353 -0.00008 0.00000 0.00305 0.00305 0.63659 D26 -2.05093 -0.00008 0.00000 0.00366 0.00366 -2.04728 D27 2.75027 0.00002 0.00000 0.00374 0.00374 2.75401 D28 0.01481 0.00002 0.00000 -0.00009 -0.00009 0.01471 D29 -3.11159 -0.00001 0.00000 -0.00014 -0.00014 -3.11173 D30 3.03970 0.00007 0.00000 0.00006 0.00006 3.03975 D31 -0.08670 0.00005 0.00000 0.00001 0.00001 -0.08669 D32 0.53312 -0.00009 0.00000 -0.00244 -0.00244 0.53069 D33 -2.72616 -0.00003 0.00000 -0.00059 -0.00059 -2.72675 D34 -3.07005 -0.00007 0.00000 -0.00301 -0.00301 -3.07307 D35 -0.04615 -0.00001 0.00000 -0.00117 -0.00117 -0.04731 D36 -1.51013 -0.00011 0.00000 -0.00330 -0.00330 -1.51343 D37 1.51378 -0.00005 0.00000 -0.00145 -0.00145 1.51232 D38 -2.78689 -0.00015 0.00000 0.00446 0.00446 -2.78243 D39 -0.45299 0.00019 0.00000 0.00493 0.00493 -0.44805 D40 -3.03433 0.00006 0.00000 0.00173 0.00173 -3.03260 D41 0.15854 0.00008 0.00000 0.00108 0.00108 0.15962 D42 0.22381 -0.00000 0.00000 -0.00010 -0.00010 0.22371 D43 -2.86652 0.00002 0.00000 -0.00074 -0.00074 -2.86726 D44 -3.12590 0.00003 0.00000 -0.00149 -0.00149 -3.12739 D45 0.02379 0.00003 0.00000 -0.00126 -0.00126 0.02253 D46 -0.03134 0.00002 0.00000 -0.00090 -0.00090 -0.03224 D47 3.11834 0.00002 0.00000 -0.00066 -0.00066 3.11767 D48 3.11801 -0.00004 0.00000 0.00133 0.00133 3.11934 D49 -0.00248 -0.00001 0.00000 0.00117 0.00117 -0.00131 D50 0.02660 -0.00002 0.00000 0.00070 0.00070 0.02729 D51 -3.09389 0.00001 0.00000 0.00054 0.00054 -3.09336 D52 0.01226 -0.00000 0.00000 0.00040 0.00040 0.01266 D53 -3.12928 -0.00000 0.00000 0.00031 0.00031 -3.12897 D54 -3.13747 -0.00000 0.00000 0.00016 0.00016 -3.13730 D55 0.00419 0.00000 0.00000 0.00007 0.00007 0.00426 D56 0.01287 -0.00001 0.00000 0.00034 0.00034 0.01321 D57 -3.14064 -0.00002 0.00000 0.00044 0.00044 -3.14020 D58 -3.12878 -0.00001 0.00000 0.00043 0.00043 -3.12835 D59 0.00090 -0.00003 0.00000 0.00053 0.00053 0.00143 D60 -0.01740 0.00000 0.00000 -0.00054 -0.00054 -0.01793 D61 3.11146 -0.00001 0.00000 -0.00032 -0.00032 3.11114 D62 3.13611 0.00002 0.00000 -0.00063 -0.00063 3.13547 D63 -0.01822 0.00000 0.00000 -0.00042 -0.00042 -0.01864 D64 -0.01266 0.00004 0.00000 0.00246 0.00246 -0.01020 D65 3.12847 0.00004 0.00000 0.00240 0.00240 3.13087 D66 3.11701 0.00002 0.00000 0.00256 0.00256 3.11957 D67 -0.02504 0.00002 0.00000 0.00250 0.00250 -0.02255 D68 -0.00312 0.00001 0.00000 -0.00000 -0.00000 -0.00312 D69 3.11749 -0.00002 0.00000 0.00016 0.00016 3.11765 D70 -3.13182 0.00003 0.00000 -0.00022 -0.00022 -3.13203 D71 -0.01120 -0.00000 0.00000 -0.00006 -0.00006 -0.01126 D72 1.62199 0.00002 0.00000 -0.00437 -0.00437 1.61762 D73 -0.00235 -0.00001 0.00000 -0.00001 -0.00001 -0.00236 D74 -3.13669 -0.00002 0.00000 -0.00002 -0.00002 -3.13671 D75 3.12413 0.00001 0.00000 0.00003 0.00003 3.12416 D76 -0.01022 0.00000 0.00000 0.00003 0.00003 -0.01019 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.012992 0.001800 NO RMS Displacement 0.002258 0.001200 NO Predicted change in Energy=-7.811771D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155675 0.289807 0.981661 2 8 0 -0.240024 -0.708950 1.431235 3 6 0 0.959009 -0.304680 1.943569 4 6 0 1.358519 1.026726 2.071241 5 6 0 2.606489 1.325732 2.611672 6 6 0 3.489139 0.324952 3.024937 7 6 0 4.764740 0.640280 3.714046 8 6 0 5.930508 -0.100072 3.673232 9 6 0 6.451704 -0.930347 2.634359 10 6 0 7.621786 -1.699467 2.893577 11 6 0 8.193100 -2.508478 1.942605 12 6 0 7.623891 -2.578782 0.661287 13 6 0 6.487743 -1.812331 0.356151 14 6 0 5.920387 -1.010133 1.316222 15 1 0 5.060340 -0.412001 1.053487 16 1 0 6.074529 -1.852359 -0.641595 17 7 0 8.205466 -3.413914 -0.330492 18 8 0 9.227593 -4.068655 -0.048124 19 8 0 7.679415 -3.472224 -1.458692 20 1 0 9.074670 -3.091491 2.167260 21 1 0 8.069084 -1.647122 3.879484 22 1 0 6.603543 0.039798 4.514428 23 1 0 4.639351 1.239532 4.605637 24 6 0 3.061201 -1.006136 2.896592 25 6 0 1.821333 -1.320573 2.365414 26 1 0 1.502042 -2.352079 2.276351 27 1 0 3.706865 -1.807987 3.232247 28 1 0 2.928429 2.354198 2.695102 29 1 0 0.713780 1.834427 1.753871 30 1 0 -2.023327 -0.249219 0.608800 31 1 0 -1.458762 0.945590 1.801674 32 1 0 -0.723573 0.887208 0.175083 33 8 0 5.160672 2.631044 2.816573 34 1 0 6.098363 2.573195 3.036528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427603 0.000000 3 C 2.398035 1.365137 0.000000 4 C 2.837500 2.444896 1.395905 0.000000 5 C 4.228943 3.692695 2.412218 1.392443 0.000000 6 C 5.074496 4.185151 2.822649 2.437532 1.396933 7 C 6.529937 5.663859 4.302456 3.801380 2.518555 8 C 7.590161 6.593386 5.267770 4.973845 3.769473 9 C 7.879873 6.802627 5.571207 5.485232 4.458260 10 C 9.200894 8.057767 6.873175 6.880179 5.863830 11 C 9.805784 8.638135 7.562327 7.695824 6.808747 12 C 9.241874 8.119744 7.157964 7.364954 6.650080 13 C 7.951861 6.901891 5.946411 6.108250 5.477129 14 C 7.202252 6.168841 5.050396 5.052671 4.256333 15 H 6.255921 5.322098 4.198176 4.099907 3.386598 16 H 7.713604 6.743707 5.936912 6.155433 5.719380 17 N 10.152353 9.041394 8.206694 8.506955 7.903741 18 O 11.307913 10.154402 9.300743 9.611292 8.944995 19 O 9.907928 8.871577 8.171449 8.523773 8.082254 20 H 10.839686 9.642704 8.583723 8.746880 7.845172 21 H 9.861301 8.712942 7.490199 7.446535 6.347059 22 H 8.529268 7.543282 6.211984 5.869707 4.609832 23 H 6.900544 6.138543 4.797511 4.151181 2.848834 24 C 4.809207 3.624041 2.412365 2.777203 2.392812 25 C 3.656593 2.344347 1.397710 2.410507 2.771289 26 H 3.964750 2.539466 2.144172 3.388067 3.854678 27 H 5.754145 4.475429 3.386937 3.859827 3.378778 28 H 4.886460 4.584684 3.393089 2.148488 1.080902 29 H 2.545000 2.735434 2.161458 1.081107 2.139378 30 H 1.087380 2.016910 3.267876 3.899187 5.284616 31 H 1.092855 2.088073 2.725605 2.831311 4.162556 32 H 1.092780 2.087932 2.716473 2.819572 4.149528 33 O 6.981728 6.499402 5.199479 4.193533 2.875704 34 H 7.877653 7.316050 5.990800 5.078333 3.732272 6 7 8 9 10 6 C 0.000000 7 C 1.483732 0.000000 8 C 2.561487 1.381594 0.000000 9 C 3.241160 2.545278 1.428376 0.000000 10 C 4.603726 3.782895 2.454861 1.424019 0.000000 11 C 5.597054 4.980596 3.730256 2.449792 1.373043 12 C 5.578054 5.277921 4.252454 2.825664 2.399233 13 C 4.547749 4.501055 3.774303 2.443241 2.781604 14 C 3.257779 3.131923 2.526619 1.423428 2.420328 15 H 2.626478 2.876326 2.778048 2.168809 3.406538 16 H 4.986820 5.186560 4.659289 3.424068 3.861970 17 N 6.890701 6.680822 5.673340 4.246661 3.697923 18 O 7.853492 7.499670 6.361517 4.974962 4.104299 19 O 7.216640 7.222551 6.384883 4.972070 4.699812 20 H 6.603472 5.907128 4.593723 3.430550 2.139192 21 H 5.059172 4.022222 2.647529 2.163336 1.083895 22 H 3.464016 2.093415 1.086348 2.121060 2.586314 23 H 2.158254 1.081554 2.081107 3.446583 4.523691 24 C 1.404064 2.506184 3.107578 3.401473 4.612987 25 C 2.433988 3.785155 4.481666 4.654562 5.836760 26 H 3.416933 4.654716 5.160826 5.162233 6.185316 27 H 2.154022 2.710210 2.838314 2.943104 3.931040 28 H 2.130969 2.710683 3.999082 4.817198 6.204771 29 H 3.405398 4.656023 5.885616 6.429852 7.842695 30 H 6.046046 7.517421 8.525050 8.740308 10.017566 31 H 5.134519 6.517849 7.693988 8.172391 9.520762 32 H 5.117103 6.535045 7.582121 7.799753 9.150197 33 O 2.855784 2.219316 2.964036 3.792555 4.981600 34 H 3.444239 2.444124 2.753166 3.544206 4.538379 11 12 13 14 15 11 C 0.000000 12 C 1.403823 0.000000 13 C 2.430987 1.404061 0.000000 14 C 2.793317 2.406560 1.373737 0.000000 15 H 3.872974 3.379431 2.117706 1.080033 0.000000 16 H 3.405426 2.150747 1.080669 2.136856 2.444691 17 N 2.446822 1.421021 2.446859 3.702894 4.562751 18 O 2.732641 2.301053 3.572284 4.706762 5.652491 19 O 3.572324 2.301224 2.732944 4.105634 4.747164 20 H 1.080528 2.153041 3.407133 3.873735 4.953282 21 H 2.123397 3.379790 3.865463 3.404844 4.308634 22 H 3.954071 4.769148 4.553576 3.434760 3.816243 23 H 5.811063 6.248592 5.548743 4.185964 3.939868 24 C 5.431713 5.318641 4.341080 3.266883 2.783270 25 C 6.495329 6.177121 5.104346 4.242572 3.610793 26 H 6.701202 6.335366 5.369889 4.716401 4.233296 27 H 4.720187 4.748374 4.000653 3.034370 2.920217 28 H 7.206152 7.107606 5.958135 4.708699 3.858990 29 H 8.650819 8.271626 6.970733 5.949101 4.942627 30 H 10.547923 9.924638 8.657105 8.011369 7.099478 31 H 10.252262 9.808989 8.534788 7.649336 6.700860 32 H 9.703704 9.051500 7.702167 7.003164 5.992762 33 O 6.031097 6.152642 5.249608 4.010784 3.518333 34 H 5.604283 5.874681 5.154501 3.978865 3.731131 16 17 18 19 20 16 H 0.000000 17 N 2.660100 0.000000 18 O 3.899485 1.246258 0.000000 19 O 2.422245 1.246180 2.177679 0.000000 20 H 4.292547 2.664252 2.426141 3.903744 0.000000 21 H 4.945758 4.567719 4.757317 5.654994 2.455426 22 H 5.517670 6.161780 6.676968 7.012130 4.628244 23 H 6.257233 7.664014 8.419400 8.259463 6.661494 24 C 4.723876 6.532605 7.488308 6.810139 6.406437 25 C 5.235893 7.239278 8.260133 7.319188 7.469024 26 H 5.447180 7.270421 8.248270 7.305150 7.609424 27 H 4.540314 5.958987 6.808075 6.368340 5.620934 28 H 6.223071 8.382867 9.405200 8.589125 8.228635 29 H 6.933129 9.381632 10.515634 9.327443 9.712880 30 H 8.349181 10.748292 11.899699 10.430987 11.561698 31 H 8.399318 10.814283 11.948329 10.660833 11.286490 32 H 7.374712 9.923860 11.119177 9.606461 10.761245 33 O 5.735413 7.464336 8.344597 7.865866 6.963361 34 H 5.754536 7.184858 7.963751 7.697651 6.457762 21 22 23 24 25 21 H 0.000000 22 H 2.323072 0.000000 23 H 4.541271 2.303417 0.000000 24 C 5.143523 4.032314 3.233329 0.000000 25 C 6.436881 5.416494 4.417461 1.385025 0.000000 26 H 6.796546 6.062622 5.307349 2.151103 1.083460 27 H 4.412906 3.667293 3.470317 1.082826 2.131715 28 H 6.621153 4.708807 2.796405 3.368987 3.852051 29 H 8.410702 6.747642 4.888412 3.858107 3.399217 30 H 10.700854 9.474194 7.910902 5.626664 4.360608 31 H 10.090555 8.554546 6.718303 5.043624 4.026452 32 H 9.871993 8.557725 6.965263 5.031489 4.018506 33 O 5.281226 3.417476 2.325689 4.200388 5.193265 34 H 4.733433 2.976154 2.523781 4.696333 5.822783 26 27 28 29 30 26 H 0.000000 27 H 2.463944 0.000000 28 H 4.935482 4.268287 0.000000 29 H 4.291990 4.940783 2.461858 0.000000 30 H 4.430686 6.492099 5.970790 3.625538 0.000000 31 H 4.457163 6.025980 4.693595 2.347819 1.780239 32 H 4.456644 6.019894 4.673294 2.335761 1.780151 33 O 6.205557 4.689492 2.252622 4.640989 8.048604 34 H 6.779555 4.995230 3.195781 5.584328 8.934301 31 32 33 34 31 H 0.000000 32 H 1.785975 0.000000 33 O 6.905626 6.681525 0.000000 34 H 7.828416 7.587439 0.964879 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.592783 -2.217432 0.408855 2 8 0 4.452085 -2.141903 -0.446220 3 6 0 3.635224 -1.053157 -0.341478 4 6 0 3.838062 0.008476 0.541892 5 6 0 2.940049 1.072451 0.562577 6 6 0 1.821411 1.108506 -0.273347 7 6 0 0.932650 2.294561 -0.342916 8 6 0 -0.418375 2.298467 -0.631912 9 6 0 -1.412170 1.305019 -0.375608 10 6 0 -2.723321 1.496474 -0.897200 11 6 0 -3.737232 0.596234 -0.680875 12 6 0 -3.491878 -0.549931 0.091671 13 6 0 -2.220685 -0.760088 0.649604 14 6 0 -1.211391 0.143808 0.422781 15 1 0 -0.247735 -0.025875 0.879997 16 1 0 -2.050596 -1.631227 1.266072 17 7 0 -4.533055 -1.489465 0.320856 18 8 0 -5.661184 -1.273911 -0.162902 19 8 0 -4.293290 -2.506756 0.999529 20 1 0 -4.721100 0.758215 -1.097175 21 1 0 -2.921169 2.381176 -1.491328 22 1 0 -0.809892 3.231702 -1.026802 23 1 0 1.451335 3.211319 -0.588436 24 6 0 1.644052 0.034858 -1.160601 25 6 0 2.530285 -1.028886 -1.197115 26 1 0 2.383710 -1.848752 -1.890095 27 1 0 0.803755 0.041379 -1.843514 28 1 0 3.081984 1.887746 1.257917 29 1 0 4.683265 0.018285 1.215931 30 1 0 6.084020 -3.156667 0.166125 31 1 0 6.280323 -1.388240 0.224293 32 1 0 5.297845 -2.221799 1.461073 33 8 0 1.215673 3.061323 1.720415 34 1 0 0.392583 3.562809 1.675404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5521450 0.1548941 0.1314049 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1419.2878250519 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.01D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.35D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000089 -0.000052 0.000078 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= 20940492. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2487 2302. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 8.13D-15 for 2336 2270. Error on total polarization charges = 0.02541 SCF Done: E(RB3LYP) = -935.941704987 A.U. after 12 cycles NFock= 12 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 -0.000025362 -0.000001874 0.000074662 2 8 0.000066633 -0.000010104 -0.000174823 3 6 -0.000042902 0.000017099 0.000106662 4 6 0.000013443 -0.000004924 -0.000062078 5 6 0.000002744 -0.000056800 0.000000832 6 6 -0.000217103 0.000402131 0.000138189 7 6 0.000062597 -0.000327854 -0.000079482 8 6 0.000109243 0.000209624 -0.000100099 9 6 0.000028763 -0.000183260 0.000096284 10 6 -0.000028889 0.000006637 0.000013764 11 6 0.000048087 0.000046703 -0.000041057 12 6 -0.000046341 -0.000027663 0.000046001 13 6 0.000002588 -0.000023093 -0.000009372 14 6 0.000029382 -0.000047771 -0.000008745 15 1 0.000011880 -0.000012752 0.000001196 16 1 0.000010689 0.000014746 -0.000005396 17 7 0.000038676 0.000015984 -0.000033500 18 8 -0.000015483 -0.000011323 0.000006716 19 8 0.000009139 0.000016585 0.000002238 20 1 -0.000015076 -0.000019586 0.000006353 21 1 -0.000020428 -0.000029166 0.000009991 22 1 0.000021966 0.000051789 -0.000027713 23 1 0.000042196 0.000004478 -0.000028985 24 6 0.000019919 -0.000006030 -0.000008907 25 6 -0.000004394 0.000004488 -0.000000636 26 1 0.000004605 -0.000000351 -0.000013533 27 1 -0.000004045 0.000000891 0.000010054 28 1 -0.000041319 -0.000036048 0.000017453 29 1 -0.000002864 0.000001773 0.000009175 30 1 -0.000010762 0.000002951 0.000026508 31 1 0.000023687 0.000022060 -0.000006454 32 1 -0.000010934 -0.000016166 -0.000021996 33 8 -0.000056061 0.000004737 0.000044039 34 1 -0.000004276 -0.000007911 0.000012659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402131 RMS 0.000074017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463765 RMS 0.000067832 Search for a saddle point. Step number 81 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 35 36 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 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 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01448 0.00136 0.00248 0.00490 0.00510 Eigenvalues --- 0.00850 0.01272 0.01424 0.01530 0.01647 Eigenvalues --- 0.01741 0.01783 0.01805 0.01848 0.02004 Eigenvalues --- 0.02095 0.02210 0.02291 0.02326 0.02434 Eigenvalues --- 0.02535 0.02607 0.02675 0.02821 0.02872 Eigenvalues --- 0.03055 0.03151 0.03741 0.03999 0.05958 Eigenvalues --- 0.08520 0.08557 0.09737 0.10856 0.10906 Eigenvalues --- 0.11005 0.11249 0.11300 0.11562 0.11799 Eigenvalues --- 0.12408 0.12426 0.12566 0.12760 0.14623 Eigenvalues --- 0.17337 0.17565 0.17623 0.18272 0.18457 Eigenvalues --- 0.18968 0.19147 0.19756 0.19996 0.21881 Eigenvalues --- 0.21983 0.23265 0.24870 0.25470 0.27266 Eigenvalues --- 0.28021 0.31629 0.32106 0.32439 0.32882 Eigenvalues --- 0.33072 0.33823 0.34173 0.34736 0.35167 Eigenvalues --- 0.35340 0.35486 0.35523 0.35594 0.35868 Eigenvalues --- 0.36160 0.36523 0.36576 0.37174 0.38693 Eigenvalues --- 0.39349 0.40354 0.40767 0.42824 0.43694 Eigenvalues --- 0.44006 0.44382 0.45746 0.46120 0.48494 Eigenvalues --- 0.48567 0.51842 0.51879 0.52132 0.64429 Eigenvalues --- 1.29562 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D32 D36 1 0.80399 0.24366 -0.16851 -0.16101 -0.15482 D27 D25 D26 D33 D35 1 0.14194 0.13525 -0.13281 -0.13217 0.12678 RFO step: Lambda0=1.986646703D-09 Lambda=-1.68855827D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00312211 RMS(Int)= 0.00000371 Iteration 2 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69778 -0.00001 0.00000 -0.00002 -0.00002 2.69776 R2 2.05485 -0.00000 0.00000 0.00000 0.00000 2.05485 R3 2.06520 0.00000 0.00000 -0.00001 -0.00001 2.06519 R4 2.06506 0.00000 0.00000 0.00002 0.00002 2.06508 R5 2.57974 0.00001 0.00000 0.00004 0.00004 2.57978 R6 2.63788 -0.00002 0.00000 -0.00006 -0.00006 2.63781 R7 2.64129 -0.00002 0.00000 -0.00000 -0.00000 2.64129 R8 2.63134 0.00002 0.00000 0.00011 0.00011 2.63144 R9 2.04300 0.00000 0.00000 0.00000 0.00000 2.04300 R10 2.63982 -0.00002 0.00000 -0.00011 -0.00011 2.63971 R11 2.04261 -0.00005 0.00000 -0.00006 -0.00006 2.04254 R12 2.80385 0.00009 0.00000 0.00028 0.00028 2.80412 R13 2.65330 0.00001 0.00000 0.00005 0.00005 2.65334 R14 2.61083 0.00015 0.00000 -0.00002 -0.00002 2.61081 R15 2.04384 -0.00002 0.00000 -0.00004 -0.00004 2.04380 R16 4.19390 -0.00002 0.00000 -0.00137 -0.00137 4.19253 R17 2.69924 0.00010 0.00000 -0.00001 -0.00001 2.69923 R18 2.05290 -0.00000 0.00000 -0.00000 -0.00000 2.05290 R19 2.69101 -0.00001 0.00000 -0.00003 -0.00003 2.69098 R20 2.68989 0.00001 0.00000 0.00000 0.00000 2.68989 R21 2.59467 0.00001 0.00000 -0.00000 -0.00000 2.59467 R22 2.04827 -0.00000 0.00000 -0.00000 -0.00000 2.04826 R23 2.65284 -0.00002 0.00000 -0.00000 -0.00000 2.65284 R24 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 R25 2.65329 -0.00002 0.00000 0.00001 0.00001 2.65330 R26 2.68534 0.00002 0.00000 0.00002 0.00002 2.68536 R27 2.59599 0.00001 0.00000 0.00002 0.00002 2.59600 R28 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R29 2.04097 -0.00002 0.00000 0.00002 0.00002 2.04099 R30 2.35509 -0.00000 0.00000 -0.00000 -0.00000 2.35508 R31 2.35494 -0.00001 0.00000 -0.00001 -0.00001 2.35493 R32 4.39491 -0.00002 0.00000 -0.00193 -0.00193 4.39298 R33 2.61732 0.00000 0.00000 -0.00001 -0.00001 2.61731 R34 2.04624 0.00000 0.00000 0.00001 0.00001 2.04625 R35 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R36 1.82336 -0.00000 0.00000 -0.00001 -0.00001 1.82335 A1 1.84727 -0.00000 0.00000 0.00000 0.00000 1.84728 A2 1.94056 0.00000 0.00000 0.00000 0.00000 1.94056 A3 1.94044 0.00000 0.00000 0.00001 0.00001 1.94045 A4 1.91076 0.00000 0.00000 0.00001 0.00001 1.91077 A5 1.91072 -0.00000 0.00000 -0.00002 -0.00002 1.91070 A6 1.91287 -0.00000 0.00000 -0.00001 -0.00001 1.91286 A7 2.06503 -0.00000 0.00000 -0.00003 -0.00003 2.06500 A8 2.17506 0.00001 0.00000 0.00004 0.00004 2.17510 A9 2.02630 -0.00000 0.00000 -0.00001 -0.00001 2.02629 A10 2.08181 -0.00001 0.00000 -0.00003 -0.00003 2.08179 A11 2.09072 0.00000 0.00000 0.00007 0.00007 2.09079 A12 2.11187 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A13 2.08059 -0.00000 0.00000 -0.00007 -0.00007 2.08053 A14 2.12618 0.00003 0.00000 -0.00006 -0.00006 2.12613 A15 2.09580 -0.00003 0.00000 -0.00003 -0.00003 2.09577 A16 2.06080 0.00001 0.00000 0.00010 0.00010 2.06091 A17 2.12747 0.00017 0.00000 0.00063 0.00063 2.12809 A18 2.04829 -0.00004 0.00000 0.00000 0.00000 2.04830 A19 2.10129 -0.00012 0.00000 -0.00061 -0.00061 2.10068 A20 2.21157 0.00032 0.00000 -0.00002 -0.00002 2.21155 A21 1.98335 -0.00011 0.00000 -0.00006 -0.00006 1.98329 A22 1.72764 -0.00019 0.00000 0.00046 0.00046 1.72810 A23 2.00323 -0.00018 0.00000 -0.00023 -0.00023 2.00300 A24 1.89463 0.00005 0.00000 0.00044 0.00044 1.89507 A25 2.26641 0.00046 0.00000 0.00017 0.00017 2.26658 A26 2.01627 -0.00024 0.00000 -0.00002 -0.00002 2.01626 A27 1.99540 -0.00022 0.00000 0.00006 0.00006 1.99546 A28 2.07302 -0.00011 0.00000 -0.00002 -0.00002 2.07299 A29 2.17717 0.00014 0.00000 0.00003 0.00003 2.17720 A30 2.03197 -0.00004 0.00000 0.00003 0.00003 2.03200 A31 2.13418 0.00002 0.00000 -0.00003 -0.00003 2.13415 A32 2.06983 -0.00001 0.00000 0.00001 0.00001 2.06984 A33 2.07914 -0.00001 0.00000 0.00002 0.00002 2.07916 A34 2.08628 -0.00000 0.00000 0.00001 0.00000 2.08629 A35 2.10993 0.00000 0.00000 0.00000 0.00000 2.10993 A36 2.08697 -0.00000 0.00000 -0.00001 -0.00001 2.08697 A37 2.09338 -0.00000 0.00000 0.00001 0.00001 2.09339 A38 2.09499 -0.00000 0.00000 -0.00003 -0.00003 2.09496 A39 2.09475 0.00000 0.00000 0.00002 0.00002 2.09477 A40 2.09565 -0.00000 0.00000 -0.00003 -0.00003 2.09562 A41 2.08270 0.00000 0.00000 0.00001 0.00001 2.08271 A42 2.10477 -0.00000 0.00000 0.00002 0.00002 2.10479 A43 2.12439 0.00002 0.00000 -0.00002 -0.00002 2.12438 A44 2.08457 -0.00000 0.00000 -0.00006 -0.00006 2.08451 A45 2.07404 -0.00001 0.00000 0.00008 0.00008 2.07412 A46 2.07863 -0.00000 0.00000 -0.00001 -0.00001 2.07862 A47 2.07898 -0.00001 0.00000 0.00001 0.00001 2.07899 A48 2.12557 0.00001 0.00000 -0.00000 -0.00000 2.12557 A49 2.12131 0.00003 0.00000 0.00004 0.00004 2.12135 A50 2.08513 -0.00001 0.00000 -0.00004 -0.00004 2.08509 A51 2.07665 -0.00001 0.00000 0.00001 0.00001 2.07665 A52 2.09790 0.00000 0.00000 -0.00002 -0.00002 2.09788 A53 2.07756 -0.00000 0.00000 0.00002 0.00002 2.07758 A54 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A55 1.59821 -0.00001 0.00000 -0.00019 -0.00019 1.59802 A56 1.57740 -0.00003 0.00000 0.00053 0.00053 1.57793 D1 3.13013 0.00006 0.00000 0.00400 0.00400 3.13413 D2 -1.07964 0.00006 0.00000 0.00401 0.00401 -1.07563 D3 1.05684 0.00006 0.00000 0.00401 0.00401 1.06085 D4 0.00823 -0.00005 0.00000 -0.00376 -0.00376 0.00447 D5 -3.13802 -0.00004 0.00000 -0.00343 -0.00343 -3.14145 D6 3.13947 0.00001 0.00000 0.00016 0.00016 3.13962 D7 -0.00495 0.00001 0.00000 0.00019 0.00019 -0.00477 D8 0.00267 0.00000 0.00000 -0.00019 -0.00019 0.00249 D9 3.14144 0.00001 0.00000 -0.00016 -0.00016 3.14128 D10 3.13943 -0.00000 0.00000 -0.00021 -0.00021 3.13921 D11 -0.00929 0.00000 0.00000 -0.00017 -0.00017 -0.00946 D12 -0.00656 -0.00000 0.00000 0.00010 0.00010 -0.00646 D13 3.12791 0.00001 0.00000 0.00015 0.00015 3.12805 D14 0.01035 0.00000 0.00000 0.00010 0.00010 0.01045 D15 3.12099 0.00000 0.00000 0.00063 0.00063 3.12161 D16 -3.12846 0.00000 0.00000 0.00007 0.00007 -3.12840 D17 -0.01783 0.00000 0.00000 0.00060 0.00060 -0.01723 D18 -3.04191 -0.00004 0.00000 -0.00005 -0.00005 -3.04196 D19 -0.01873 -0.00001 0.00000 0.00008 0.00008 -0.01865 D20 0.13005 -0.00004 0.00000 -0.00057 -0.00057 0.12948 D21 -3.12996 -0.00001 0.00000 -0.00044 -0.00044 -3.13040 D22 -2.62695 -0.00005 0.00000 0.00381 0.00381 -2.62314 D23 0.97237 -0.00005 0.00000 0.00466 0.00466 0.97703 D24 -0.50953 0.00005 0.00000 0.00487 0.00487 -0.50466 D25 0.63659 -0.00008 0.00000 0.00363 0.00363 0.64022 D26 -2.04728 -0.00008 0.00000 0.00448 0.00448 -2.04280 D27 2.75401 0.00001 0.00000 0.00469 0.00469 2.75870 D28 0.01471 0.00002 0.00000 -0.00017 -0.00017 0.01455 D29 -3.11173 -0.00001 0.00000 -0.00018 -0.00018 -3.11191 D30 3.03975 0.00006 0.00000 0.00005 0.00005 3.03980 D31 -0.08669 0.00004 0.00000 0.00004 0.00004 -0.08665 D32 0.53069 -0.00007 0.00000 -0.00303 -0.00303 0.52766 D33 -2.72675 -0.00002 0.00000 -0.00061 -0.00061 -2.72736 D34 -3.07307 -0.00005 0.00000 -0.00385 -0.00385 -3.07691 D35 -0.04731 -0.00000 0.00000 -0.00143 -0.00143 -0.04875 D36 -1.51343 -0.00009 0.00000 -0.00414 -0.00414 -1.51756 D37 1.51232 -0.00004 0.00000 -0.00172 -0.00172 1.51060 D38 -2.78243 -0.00014 0.00000 0.00139 0.00139 -2.78104 D39 -0.44805 0.00016 0.00000 0.00189 0.00189 -0.44616 D40 -3.03260 0.00005 0.00000 0.00269 0.00269 -3.02991 D41 0.15962 0.00008 0.00000 0.00191 0.00191 0.16153 D42 0.22371 0.00001 0.00000 0.00030 0.00030 0.22401 D43 -2.86726 0.00003 0.00000 -0.00047 -0.00047 -2.86773 D44 -3.12739 0.00004 0.00000 -0.00177 -0.00177 -3.12916 D45 0.02253 0.00004 0.00000 -0.00140 -0.00140 0.02112 D46 -0.03224 0.00002 0.00000 -0.00105 -0.00105 -0.03330 D47 3.11767 0.00002 0.00000 -0.00069 -0.00069 3.11698 D48 3.11934 -0.00005 0.00000 0.00162 0.00162 3.12096 D49 -0.00131 -0.00002 0.00000 0.00142 0.00142 0.00011 D50 0.02729 -0.00003 0.00000 0.00086 0.00086 0.02815 D51 -3.09336 0.00000 0.00000 0.00066 0.00066 -3.09270 D52 0.01266 -0.00001 0.00000 0.00043 0.00043 0.01308 D53 -3.12897 -0.00000 0.00000 0.00043 0.00043 -3.12853 D54 -3.13730 -0.00000 0.00000 0.00006 0.00006 -3.13724 D55 0.00426 0.00000 0.00000 0.00007 0.00007 0.00433 D56 0.01321 -0.00001 0.00000 0.00043 0.00043 0.01364 D57 -3.14020 -0.00003 0.00000 0.00050 0.00050 -3.13969 D58 -3.12835 -0.00001 0.00000 0.00043 0.00043 -3.12793 D59 0.00143 -0.00003 0.00000 0.00050 0.00050 0.00192 D60 -0.01793 0.00001 0.00000 -0.00062 -0.00062 -0.01855 D61 3.11114 -0.00001 0.00000 -0.00048 -0.00048 3.11065 D62 3.13547 0.00002 0.00000 -0.00069 -0.00069 3.13478 D63 -0.01864 0.00001 0.00000 -0.00055 -0.00055 -0.01920 D64 -0.01020 0.00003 0.00000 0.00259 0.00259 -0.00761 D65 3.13087 0.00003 0.00000 0.00250 0.00250 3.13337 D66 3.11957 0.00001 0.00000 0.00266 0.00266 3.12223 D67 -0.02255 0.00001 0.00000 0.00257 0.00257 -0.01998 D68 -0.00312 0.00001 0.00000 -0.00005 -0.00005 -0.00318 D69 3.11765 -0.00002 0.00000 0.00014 0.00014 3.11779 D70 -3.13203 0.00003 0.00000 -0.00019 -0.00019 -3.13222 D71 -0.01126 0.00000 0.00000 0.00001 0.00001 -0.01125 D72 1.61762 0.00003 0.00000 -0.00145 -0.00145 1.61617 D73 -0.00236 -0.00001 0.00000 0.00008 0.00008 -0.00228 D74 -3.13671 -0.00002 0.00000 0.00003 0.00003 -3.13667 D75 3.12416 0.00001 0.00000 0.00009 0.00009 3.12425 D76 -0.01019 0.00000 0.00000 0.00005 0.00005 -0.01014 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.015727 0.001800 NO RMS Displacement 0.003121 0.001200 NO Predicted change in Energy=-8.432779D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154624 0.288002 0.981038 2 8 0 -0.237724 -0.710424 1.428759 3 6 0 0.960748 -0.305542 1.941983 4 6 0 1.360255 1.025958 2.068314 5 6 0 2.607720 1.325651 2.609673 6 6 0 3.489849 0.325375 3.025071 7 6 0 4.765108 0.640612 3.715171 8 6 0 5.931710 -0.098318 3.672822 9 6 0 6.452578 -0.928268 2.633530 10 6 0 7.622080 -1.698316 2.892533 11 6 0 8.191882 -2.508650 1.941783 12 6 0 7.621957 -2.579018 0.660787 13 6 0 6.486954 -1.810905 0.355553 14 6 0 5.920973 -1.007545 1.315478 15 1 0 5.061727 -0.408218 1.052804 16 1 0 6.073477 -1.850685 -0.642094 17 7 0 8.201649 -3.416002 -0.330549 18 8 0 9.221143 -4.074414 -0.047208 19 8 0 7.676571 -3.472287 -1.459300 20 1 0 9.072805 -3.092664 2.166365 21 1 0 8.069950 -1.645879 3.878175 22 1 0 6.604726 0.040836 4.514150 23 1 0 4.638754 1.236958 4.608543 24 6 0 3.062003 -1.005875 2.897843 25 6 0 1.822638 -1.320946 2.365880 26 1 0 1.503437 -2.352561 2.277742 27 1 0 3.707381 -1.807327 3.235015 28 1 0 2.929337 2.354226 2.692570 29 1 0 0.715923 1.833307 1.749221 30 1 0 -2.023264 -0.251291 0.610868 31 1 0 -1.455507 0.944301 1.801442 32 1 0 -0.724745 0.884916 0.172897 33 8 0 5.158454 2.634310 2.824896 34 1 0 6.096401 2.576175 3.043667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427591 0.000000 3 C 2.398022 1.365161 0.000000 4 C 2.837493 2.444911 1.395872 0.000000 5 C 4.228995 3.692792 2.412285 1.392499 0.000000 6 C 5.074505 4.185199 2.822674 2.437493 1.396875 7 C 6.530164 5.664036 4.302622 3.801796 2.519073 8 C 7.590196 6.593360 5.267751 4.973594 3.769202 9 C 7.879059 6.801402 5.570119 5.483633 4.456866 10 C 9.199446 8.055748 6.871441 6.878332 5.862439 11 C 9.803136 8.634527 7.559298 7.692892 6.806674 12 C 9.238547 8.115171 7.154150 7.361107 6.647343 13 C 7.949237 6.898125 5.943218 6.104456 5.474258 14 C 7.200998 6.166901 5.048678 5.049955 4.253985 15 H 6.255629 5.321358 4.197524 4.097440 3.384124 16 H 7.710641 6.739428 5.933374 6.151085 5.716167 17 N 10.147894 9.035393 8.201830 8.502366 7.900646 18 O 11.302412 10.147171 9.294913 9.606393 8.941873 19 O 9.903789 8.865937 8.166963 8.519045 8.078985 20 H 10.836707 9.638728 8.580436 8.743918 7.843173 21 H 9.860329 8.711611 7.489065 7.445423 6.346263 22 H 8.529449 7.543418 6.212126 5.870014 4.610189 23 H 6.900910 6.138678 4.797664 4.152812 2.851044 24 C 4.809180 3.624045 2.412345 2.777123 2.392787 25 C 3.656583 2.344360 1.397709 2.410457 2.771330 26 H 3.964758 2.539493 2.144186 3.388031 3.854720 27 H 5.754122 4.475446 3.386929 3.859753 3.378736 28 H 4.886447 4.584711 3.393094 2.148490 1.080868 29 H 2.544999 2.735453 2.161428 1.081109 2.139390 30 H 1.087381 2.016904 3.267895 3.899194 5.284693 31 H 1.092850 2.088062 2.723994 2.829559 4.160346 32 H 1.092791 2.087938 2.718040 2.821298 4.151800 33 O 6.982831 6.500398 5.200288 4.193510 2.874918 34 H 7.878295 7.316474 5.991070 5.077949 3.731361 6 7 8 9 10 6 C 0.000000 7 C 1.483879 0.000000 8 C 2.561597 1.381583 0.000000 9 C 3.240785 2.545366 1.428373 0.000000 10 C 4.603066 3.782804 2.454831 1.424005 0.000000 11 C 5.595920 4.980516 3.730224 2.449755 1.373041 12 C 5.576706 5.277961 4.252430 2.825621 2.399235 13 C 4.546719 4.501302 3.774324 2.443237 2.781628 14 C 3.257261 3.132247 2.526634 1.423429 2.420337 15 H 2.626556 2.876843 2.778021 2.168782 3.406518 16 H 4.985827 5.186921 4.659333 3.424073 3.861990 17 N 6.889059 6.680851 5.673325 4.246625 3.697918 18 O 7.851419 7.499548 6.361472 4.974891 4.104256 19 O 7.215294 7.222722 6.384895 4.972066 4.699829 20 H 6.602255 5.906979 4.593691 3.430516 2.139189 21 H 5.058750 4.022014 2.647487 2.163331 1.083895 22 H 3.464214 2.093393 1.086347 2.121095 2.586368 23 H 2.158322 1.081531 2.080930 3.446570 4.523357 24 C 1.404089 2.505895 3.107968 3.401747 4.612353 25 C 2.434030 3.785027 4.481895 4.654265 5.835520 26 H 3.416969 4.654437 5.161149 5.162286 6.184157 27 H 2.154022 2.709564 2.839017 2.944594 3.931163 28 H 2.130954 2.711501 3.998763 4.815754 6.203621 29 H 3.405337 4.656541 5.885223 6.427870 7.840569 30 H 6.046101 7.517591 8.525289 8.740100 10.016612 31 H 5.131947 6.515415 7.691559 8.169253 9.517167 32 H 5.119647 6.538032 7.584498 7.801046 9.150901 33 O 2.855782 2.218590 2.963809 3.795174 4.984544 34 H 3.443916 2.443289 2.752430 3.546293 4.541124 11 12 13 14 15 11 C 0.000000 12 C 1.403822 0.000000 13 C 2.430998 1.404064 0.000000 14 C 2.793314 2.406553 1.373746 0.000000 15 H 3.872979 3.379471 2.117773 1.080043 0.000000 16 H 3.405433 2.150757 1.080668 2.136874 2.444796 17 N 2.446808 1.421031 2.446886 3.702911 4.562843 18 O 2.732596 2.301057 3.572321 4.706774 5.652589 19 O 3.572325 2.301234 2.732960 4.105664 4.747272 20 H 1.080526 2.153035 3.407136 3.873729 4.953284 21 H 2.123407 3.379798 3.865485 3.404848 4.308588 22 H 3.954240 4.769361 4.553762 3.434840 3.816204 23 H 5.810844 6.248676 5.549166 4.186425 3.940659 24 C 5.430289 5.317178 4.340692 3.267658 2.785724 25 C 6.492901 6.174317 5.102678 4.242395 3.612331 26 H 6.698696 6.332623 5.368766 4.716954 4.235844 27 H 4.719645 4.748269 4.002167 3.037147 2.924688 28 H 7.204556 7.105330 5.955384 4.706142 3.855777 29 H 8.647522 8.267201 6.966161 5.945681 4.939175 30 H 10.545909 9.922252 8.655714 8.011198 7.100495 31 H 10.247667 9.803837 8.530207 7.645804 6.698067 32 H 9.703168 9.050099 7.701261 7.003746 5.994137 33 O 6.035861 6.158816 5.255712 4.015331 3.522307 34 H 5.608978 5.880599 5.159937 3.982518 3.733723 16 17 18 19 20 16 H 0.000000 17 N 2.660149 0.000000 18 O 3.899572 1.246257 0.000000 19 O 2.422257 1.246176 2.177674 0.000000 20 H 4.292543 2.664215 2.426055 3.903720 0.000000 21 H 4.945774 4.567716 4.757274 5.655011 2.455442 22 H 5.517873 6.162061 6.677343 7.012345 4.628426 23 H 6.257888 7.664130 8.419322 8.259785 6.661131 24 C 4.723752 6.530481 7.484936 6.808974 6.404646 25 C 5.234325 7.235452 8.254844 7.316338 7.466172 26 H 5.446337 7.266370 8.242158 7.302525 7.606280 27 H 4.542275 5.958148 6.805457 6.368921 5.619776 28 H 6.219877 8.380456 9.403224 8.586182 8.227254 29 H 6.927740 9.376395 10.510333 9.321726 9.709618 30 H 8.347766 10.744789 11.894790 10.428193 11.559227 31 H 8.394546 10.808250 11.941351 10.655212 11.281649 32 H 7.373164 9.921283 11.115938 9.603718 10.760439 33 O 5.742166 7.471556 8.352330 7.873105 6.968073 34 H 5.760420 7.191910 7.971691 7.704384 6.462536 21 22 23 24 25 21 H 0.000000 22 H 2.323005 0.000000 23 H 4.540627 2.303186 0.000000 24 C 5.142975 4.032237 3.231554 0.000000 25 C 6.435956 5.416446 4.416212 1.385020 0.000000 26 H 6.795579 6.062427 5.305422 2.151097 1.083461 27 H 4.412678 3.666947 3.467233 1.082831 2.131718 28 H 6.620604 4.709397 2.800241 3.368978 3.852064 29 H 8.409453 6.748021 4.890804 3.858028 3.399176 30 H 10.700147 9.474342 7.910675 5.626686 4.360641 31 H 10.087427 8.552332 6.716062 5.041148 4.024446 32 H 9.873230 8.560379 6.968932 5.033873 4.020468 33 O 5.282635 3.416342 2.324667 4.201354 5.194460 34 H 4.734663 2.974670 2.523306 4.696798 5.823401 26 27 28 29 30 26 H 0.000000 27 H 2.463945 0.000000 28 H 4.935496 4.268269 0.000000 29 H 4.291970 4.940711 2.461801 0.000000 30 H 4.430736 6.492125 5.970800 3.625540 0.000000 31 H 4.455503 6.023454 4.691359 2.346948 1.780240 32 H 4.458298 6.022332 4.675461 2.336614 1.780151 33 O 6.207046 4.690623 2.250538 4.640556 8.050198 34 H 6.780442 4.995909 3.194186 5.583636 8.935436 31 32 33 34 31 H 0.000000 32 H 1.785972 0.000000 33 O 6.902757 6.686217 0.000000 34 H 7.825435 7.591423 0.964876 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.590048 -2.220206 0.407491 2 8 0 4.447840 -2.145013 -0.445576 3 6 0 3.632306 -1.055208 -0.341200 4 6 0 3.835532 0.005711 0.542885 5 6 0 2.938803 1.070848 0.563265 6 6 0 1.821037 1.108638 -0.273652 7 6 0 0.933134 2.295466 -0.344109 8 6 0 -0.418417 2.299954 -0.630576 9 6 0 -1.412155 1.306699 -0.373323 10 6 0 -2.723260 1.497546 -0.895215 11 6 0 -3.736577 0.596438 -0.679730 12 6 0 -3.490766 -0.549746 0.092640 13 6 0 -2.219884 -0.758804 0.651702 14 6 0 -1.211114 0.145856 0.425535 15 1 0 -0.247629 -0.022963 0.883456 16 1 0 -2.049599 -1.629747 1.268391 17 7 0 -4.531199 -1.490461 0.320420 18 8 0 -5.658315 -1.277286 -0.166738 19 8 0 -4.291785 -2.506414 1.001210 20 1 0 -4.720328 0.757744 -1.096564 21 1 0 -2.921463 2.382291 -1.489159 22 1 0 -0.809948 3.232880 -1.026179 23 1 0 1.452104 3.211020 -0.593386 24 6 0 1.643137 0.035537 -1.161499 25 6 0 2.528131 -1.029241 -1.197770 26 1 0 2.381140 -1.848622 -1.891236 27 1 0 0.803372 0.043346 -1.845061 28 1 0 3.081434 1.885830 1.258776 29 1 0 4.680079 0.014168 1.217767 30 1 0 6.082165 -3.158422 0.162604 31 1 0 6.276143 -1.389812 0.222990 32 1 0 5.296873 -2.226492 1.460202 33 8 0 1.221766 3.068210 1.715430 34 1 0 0.398280 3.569107 1.671190 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5513543 0.1550349 0.1314489 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1419.3277401453 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.01D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.39D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000155 -0.000075 0.000118 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20940492. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 860. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2301 2039. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 932. Iteration 1 A^-1*A deviation from orthogonality is 1.24D-14 for 1834 1807. Error on total polarization charges = 0.02541 SCF Done: E(RB3LYP) = -935.941706140 A.U. after 12 cycles NFock= 12 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 -0.000017952 -0.000001750 0.000054996 2 8 0.000049162 -0.000007008 -0.000131676 3 6 -0.000029789 0.000013884 0.000077504 4 6 0.000010865 -0.000001263 -0.000050813 5 6 -0.000008486 -0.000052103 0.000024067 6 6 -0.000188403 0.000337039 0.000130854 7 6 0.000052969 -0.000273578 -0.000056010 8 6 0.000092207 0.000161219 -0.000084738 9 6 0.000023164 -0.000154437 0.000079027 10 6 -0.000025701 0.000003339 0.000011431 11 6 0.000042190 0.000038963 -0.000036255 12 6 -0.000044109 -0.000026234 0.000041624 13 6 0.000013414 -0.000005557 -0.000014184 14 6 0.000028752 -0.000035959 -0.000003834 15 1 0.000002715 -0.000017684 0.000003610 16 1 0.000007744 0.000011053 -0.000004395 17 7 0.000039197 0.000021672 -0.000033067 18 8 -0.000007049 0.000000525 0.000001954 19 8 0.000002803 0.000009082 0.000003319 20 1 -0.000014855 -0.000019886 0.000006202 21 1 -0.000024273 -0.000034734 0.000011875 22 1 0.000016440 0.000043848 -0.000021670 23 1 0.000044540 0.000021427 -0.000032197 24 6 0.000022702 -0.000005583 -0.000021890 25 6 -0.000003267 0.000003769 -0.000003550 26 1 0.000003289 -0.000000442 -0.000012512 27 1 -0.000003311 0.000000637 0.000006527 28 1 -0.000029310 -0.000031495 0.000002806 29 1 -0.000003024 0.000001097 0.000009468 30 1 -0.000007277 0.000003039 0.000018415 31 1 0.000017481 0.000016568 -0.000004880 32 1 -0.000007712 -0.000010469 -0.000016363 33 8 -0.000049995 -0.000005306 0.000025350 34 1 -0.000005120 -0.000003671 0.000019007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337039 RMS 0.000061734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392616 RMS 0.000057442 Search for a saddle point. Step number 82 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 28 35 36 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 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 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.01445 0.00117 0.00219 0.00457 0.00510 Eigenvalues --- 0.00791 0.01272 0.01450 0.01530 0.01720 Eigenvalues --- 0.01746 0.01803 0.01846 0.01852 0.02003 Eigenvalues --- 0.02096 0.02211 0.02298 0.02324 0.02428 Eigenvalues --- 0.02535 0.02607 0.02677 0.02822 0.02866 Eigenvalues --- 0.03055 0.03125 0.03737 0.03949 0.05895 Eigenvalues --- 0.08520 0.08557 0.09740 0.10856 0.10906 Eigenvalues --- 0.11000 0.11249 0.11287 0.11562 0.11798 Eigenvalues --- 0.12415 0.12430 0.12567 0.12761 0.14625 Eigenvalues --- 0.17338 0.17564 0.17615 0.18272 0.18448 Eigenvalues --- 0.18968 0.19147 0.19758 0.19996 0.21882 Eigenvalues --- 0.21982 0.23266 0.24869 0.25440 0.27262 Eigenvalues --- 0.28014 0.31630 0.32107 0.32440 0.32882 Eigenvalues --- 0.33072 0.33823 0.34173 0.34736 0.35162 Eigenvalues --- 0.35340 0.35486 0.35523 0.35594 0.35867 Eigenvalues --- 0.36156 0.36523 0.36567 0.37174 0.38695 Eigenvalues --- 0.39341 0.40355 0.40766 0.42823 0.43693 Eigenvalues --- 0.43975 0.44360 0.45708 0.46119 0.48494 Eigenvalues --- 0.48566 0.51842 0.51879 0.52132 0.64429 Eigenvalues --- 1.26095 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D32 D36 1 0.80649 0.24495 -0.17007 -0.16163 -0.15656 D27 D25 D26 D33 D35 1 0.14370 0.13634 -0.13107 -0.13030 0.12778 RFO step: Lambda0=3.298837765D-12 Lambda=-1.25466256D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00255745 RMS(Int)= 0.00000506 Iteration 2 RMS(Cart)= 0.00000579 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 2.69776 -0.00001 0.00000 -0.00000 -0.00000 2.69776 R2 2.05485 -0.00000 0.00000 0.00000 0.00000 2.05485 R3 2.06519 0.00000 0.00000 -0.00001 -0.00001 2.06517 R4 2.06508 0.00000 0.00000 0.00002 0.00002 2.06509 R5 2.57978 0.00000 0.00000 0.00002 0.00002 2.57980 R6 2.63781 -0.00002 0.00000 -0.00004 -0.00004 2.63778 R7 2.64129 -0.00001 0.00000 -0.00000 -0.00000 2.64128 R8 2.63144 0.00001 0.00000 0.00004 0.00004 2.63148 R9 2.04300 -0.00000 0.00000 0.00000 0.00000 2.04300 R10 2.63971 -0.00002 0.00000 -0.00003 -0.00003 2.63968 R11 2.04254 -0.00004 0.00000 -0.00004 -0.00004 2.04251 R12 2.80412 0.00008 0.00000 0.00011 0.00011 2.80424 R13 2.65334 0.00001 0.00000 0.00004 0.00004 2.65338 R14 2.61081 0.00013 0.00000 -0.00006 -0.00006 2.61076 R15 2.04380 -0.00001 0.00000 -0.00001 -0.00001 2.04378 R16 4.19253 -0.00001 0.00000 -0.00014 -0.00014 4.19239 R17 2.69923 0.00008 0.00000 -0.00000 -0.00000 2.69923 R18 2.05290 -0.00000 0.00000 -0.00000 -0.00000 2.05290 R19 2.69098 -0.00001 0.00000 -0.00003 -0.00003 2.69095 R20 2.68989 0.00001 0.00000 -0.00003 -0.00003 2.68986 R21 2.59467 0.00001 0.00000 0.00001 0.00001 2.59468 R22 2.04826 -0.00000 0.00000 -0.00000 -0.00000 2.04826 R23 2.65284 -0.00002 0.00000 -0.00001 -0.00001 2.65283 R24 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04189 R25 2.65330 -0.00001 0.00000 -0.00000 -0.00000 2.65329 R26 2.68536 0.00001 0.00000 0.00004 0.00004 2.68540 R27 2.59600 0.00001 0.00000 0.00002 0.00002 2.59602 R28 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R29 2.04099 -0.00001 0.00000 0.00002 0.00002 2.04101 R30 2.35508 -0.00000 0.00000 -0.00002 -0.00002 2.35507 R31 2.35493 -0.00001 0.00000 -0.00002 -0.00002 2.35491 R32 4.39298 -0.00002 0.00000 -0.00074 -0.00074 4.39225 R33 2.61731 0.00000 0.00000 -0.00001 -0.00001 2.61730 R34 2.04625 -0.00000 0.00000 -0.00000 -0.00000 2.04625 R35 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R36 1.82335 -0.00000 0.00000 0.00003 0.00003 1.82338 A1 1.84728 -0.00000 0.00000 0.00001 0.00001 1.84729 A2 1.94056 0.00000 0.00000 -0.00001 -0.00001 1.94056 A3 1.94045 0.00000 0.00000 0.00001 0.00001 1.94046 A4 1.91077 0.00000 0.00000 0.00001 0.00001 1.91078 A5 1.91070 -0.00000 0.00000 -0.00002 -0.00002 1.91069 A6 1.91286 -0.00000 0.00000 -0.00001 -0.00001 1.91285 A7 2.06500 -0.00000 0.00000 -0.00002 -0.00002 2.06498 A8 2.17510 0.00001 0.00000 0.00001 0.00001 2.17511 A9 2.02629 -0.00000 0.00000 0.00001 0.00001 2.02630 A10 2.08179 -0.00001 0.00000 -0.00002 -0.00002 2.08176 A11 2.09079 0.00000 0.00000 0.00003 0.00003 2.09082 A12 2.11186 -0.00000 0.00000 -0.00001 -0.00001 2.11186 A13 2.08053 -0.00000 0.00000 -0.00002 -0.00002 2.08050 A14 2.12613 0.00003 0.00000 0.00000 0.00000 2.12613 A15 2.09577 -0.00003 0.00000 -0.00004 -0.00004 2.09573 A16 2.06091 0.00000 0.00000 0.00004 0.00004 2.06095 A17 2.12809 0.00014 0.00000 0.00031 0.00031 2.12840 A18 2.04830 -0.00004 0.00000 -0.00004 -0.00004 2.04825 A19 2.10068 -0.00010 0.00000 -0.00027 -0.00027 2.10041 A20 2.21155 0.00027 0.00000 0.00015 0.00015 2.21170 A21 1.98329 -0.00009 0.00000 -0.00006 -0.00006 1.98323 A22 1.72810 -0.00017 0.00000 -0.00026 -0.00026 1.72784 A23 2.00300 -0.00016 0.00000 -0.00018 -0.00018 2.00282 A24 1.89507 0.00005 0.00000 0.00065 0.00065 1.89572 A25 2.26658 0.00039 0.00000 0.00018 0.00018 2.26676 A26 2.01626 -0.00020 0.00000 -0.00009 -0.00009 2.01617 A27 1.99546 -0.00019 0.00000 0.00003 0.00003 1.99549 A28 2.07299 -0.00009 0.00000 0.00001 0.00001 2.07300 A29 2.17720 0.00012 0.00000 -0.00002 -0.00002 2.17717 A30 2.03200 -0.00003 0.00000 0.00004 0.00004 2.03203 A31 2.13415 0.00002 0.00000 -0.00003 -0.00003 2.13412 A32 2.06984 -0.00001 0.00000 0.00001 0.00001 2.06986 A33 2.07916 -0.00001 0.00000 0.00002 0.00002 2.07917 A34 2.08629 -0.00000 0.00000 -0.00001 -0.00001 2.08628 A35 2.10993 0.00000 0.00000 0.00000 0.00000 2.10993 A36 2.08697 0.00000 0.00000 0.00001 0.00001 2.08697 A37 2.09339 -0.00000 0.00000 0.00002 0.00002 2.09342 A38 2.09496 -0.00000 0.00000 -0.00003 -0.00003 2.09493 A39 2.09477 0.00000 0.00000 0.00001 0.00001 2.09478 A40 2.09562 -0.00000 0.00000 -0.00003 -0.00003 2.09559 A41 2.08271 0.00000 0.00000 0.00000 0.00000 2.08271 A42 2.10479 0.00000 0.00000 0.00003 0.00003 2.10481 A43 2.12438 0.00001 0.00000 -0.00002 -0.00002 2.12436 A44 2.08451 -0.00000 0.00000 -0.00002 -0.00002 2.08449 A45 2.07412 -0.00001 0.00000 0.00004 0.00004 2.07416 A46 2.07862 -0.00000 0.00000 -0.00002 -0.00002 2.07861 A47 2.07899 -0.00000 0.00000 0.00001 0.00001 2.07900 A48 2.12557 0.00001 0.00000 0.00001 0.00001 2.12558 A49 2.12135 0.00002 0.00000 0.00004 0.00004 2.12139 A50 2.08509 -0.00001 0.00000 -0.00002 -0.00002 2.08507 A51 2.07665 -0.00001 0.00000 -0.00002 -0.00002 2.07663 A52 2.09788 0.00000 0.00000 -0.00001 -0.00001 2.09788 A53 2.07758 -0.00000 0.00000 0.00001 0.00001 2.07759 A54 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A55 1.59802 -0.00001 0.00000 0.00077 0.00077 1.59879 A56 1.57793 -0.00002 0.00000 -0.00280 -0.00280 1.57513 D1 3.13413 0.00004 0.00000 0.00382 0.00382 3.13795 D2 -1.07563 0.00004 0.00000 0.00384 0.00384 -1.07179 D3 1.06085 0.00004 0.00000 0.00383 0.00383 1.06468 D4 0.00447 -0.00004 0.00000 -0.00369 -0.00369 0.00078 D5 -3.14145 -0.00003 0.00000 -0.00339 -0.00339 3.13835 D6 3.13962 0.00001 0.00000 0.00018 0.00018 3.13981 D7 -0.00477 0.00001 0.00000 0.00019 0.00019 -0.00458 D8 0.00249 0.00000 0.00000 -0.00013 -0.00013 0.00236 D9 3.14128 0.00000 0.00000 -0.00012 -0.00012 3.14116 D10 3.13921 -0.00000 0.00000 -0.00021 -0.00021 3.13900 D11 -0.00946 0.00000 0.00000 -0.00026 -0.00026 -0.00972 D12 -0.00646 -0.00000 0.00000 0.00008 0.00008 -0.00639 D13 3.12805 0.00001 0.00000 0.00002 0.00002 3.12807 D14 0.01045 0.00000 0.00000 0.00008 0.00008 0.01053 D15 3.12161 -0.00000 0.00000 0.00047 0.00047 3.12208 D16 -3.12840 0.00000 0.00000 0.00008 0.00008 -3.12832 D17 -0.01723 -0.00001 0.00000 0.00046 0.00046 -0.01677 D18 -3.04196 -0.00004 0.00000 0.00007 0.00007 -3.04189 D19 -0.01865 -0.00001 0.00000 0.00001 0.00001 -0.01864 D20 0.12948 -0.00003 0.00000 -0.00031 -0.00031 0.12917 D21 -3.13040 -0.00000 0.00000 -0.00036 -0.00036 -3.13076 D22 -2.62314 -0.00004 0.00000 0.00095 0.00095 -2.62219 D23 0.97703 -0.00005 0.00000 0.00125 0.00125 0.97828 D24 -0.50466 0.00004 0.00000 0.00171 0.00171 -0.50295 D25 0.64022 -0.00007 0.00000 0.00099 0.00099 0.64121 D26 -2.04280 -0.00008 0.00000 0.00128 0.00128 -2.04151 D27 2.75870 0.00001 0.00000 0.00175 0.00175 2.76044 D28 0.01455 0.00001 0.00000 -0.00007 -0.00007 0.01448 D29 -3.11191 -0.00001 0.00000 0.00004 0.00004 -3.11188 D30 3.03980 0.00006 0.00000 -0.00008 -0.00008 3.03973 D31 -0.08665 0.00004 0.00000 0.00003 0.00003 -0.08663 D32 0.52766 -0.00005 0.00000 -0.00170 -0.00170 0.52596 D33 -2.72736 -0.00002 0.00000 -0.00025 -0.00025 -2.72761 D34 -3.07691 -0.00003 0.00000 -0.00196 -0.00196 -3.07888 D35 -0.04875 0.00000 0.00000 -0.00052 -0.00052 -0.04926 D36 -1.51756 -0.00006 0.00000 -0.00209 -0.00209 -1.51965 D37 1.51060 -0.00003 0.00000 -0.00064 -0.00064 1.50996 D38 -2.78104 -0.00012 0.00000 -0.00763 -0.00763 -2.78867 D39 -0.44616 0.00013 0.00000 -0.00726 -0.00726 -0.45343 D40 -3.02991 0.00004 0.00000 0.00159 0.00159 -3.02832 D41 0.16153 0.00007 0.00000 0.00111 0.00111 0.16264 D42 0.22401 0.00001 0.00000 0.00016 0.00016 0.22417 D43 -2.86773 0.00004 0.00000 -0.00032 -0.00032 -2.86805 D44 -3.12916 0.00005 0.00000 -0.00117 -0.00117 -3.13032 D45 0.02112 0.00005 0.00000 -0.00092 -0.00092 0.02020 D46 -0.03330 0.00003 0.00000 -0.00073 -0.00073 -0.03403 D47 3.11698 0.00003 0.00000 -0.00049 -0.00049 3.11649 D48 3.12096 -0.00006 0.00000 0.00097 0.00097 3.12193 D49 0.00011 -0.00003 0.00000 0.00080 0.00080 0.00090 D50 0.02815 -0.00003 0.00000 0.00051 0.00051 0.02866 D51 -3.09270 -0.00000 0.00000 0.00033 0.00033 -3.09237 D52 0.01308 -0.00001 0.00000 0.00039 0.00039 0.01347 D53 -3.12853 -0.00000 0.00000 0.00030 0.00030 -3.12824 D54 -3.13724 -0.00000 0.00000 0.00014 0.00014 -3.13710 D55 0.00433 -0.00000 0.00000 0.00006 0.00006 0.00438 D56 0.01364 -0.00001 0.00000 0.00021 0.00021 0.01385 D57 -3.13969 -0.00003 0.00000 0.00027 0.00027 -3.13942 D58 -3.12793 -0.00002 0.00000 0.00029 0.00029 -3.12764 D59 0.00192 -0.00003 0.00000 0.00036 0.00036 0.00228 D60 -0.01855 0.00001 0.00000 -0.00042 -0.00042 -0.01897 D61 3.11065 -0.00000 0.00000 -0.00022 -0.00022 3.11044 D62 3.13478 0.00003 0.00000 -0.00049 -0.00049 3.13430 D63 -0.01920 0.00001 0.00000 -0.00028 -0.00028 -0.01948 D64 -0.00761 0.00001 0.00000 0.00250 0.00250 -0.00512 D65 3.13337 0.00001 0.00000 0.00245 0.00245 3.13582 D66 3.12223 -0.00000 0.00000 0.00256 0.00256 3.12479 D67 -0.01998 -0.00000 0.00000 0.00251 0.00251 -0.01746 D68 -0.00318 0.00001 0.00000 0.00005 0.00005 -0.00313 D69 3.11779 -0.00001 0.00000 0.00022 0.00022 3.11802 D70 -3.13222 0.00003 0.00000 -0.00016 -0.00016 -3.13238 D71 -0.01125 0.00000 0.00000 0.00002 0.00002 -0.01123 D72 1.61617 0.00003 0.00000 0.00707 0.00707 1.62324 D73 -0.00228 -0.00001 0.00000 0.00002 0.00002 -0.00226 D74 -3.13667 -0.00001 0.00000 0.00008 0.00008 -3.13660 D75 3.12425 0.00001 0.00000 -0.00008 -0.00008 3.12417 D76 -0.01014 0.00000 0.00000 -0.00003 -0.00003 -0.01017 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.016917 0.001800 NO RMS Displacement 0.002558 0.001200 NO Predicted change in Energy=-6.273289D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155117 0.287370 0.982303 2 8 0 -0.236348 -0.711025 1.426245 3 6 0 0.961755 -0.305849 1.940124 4 6 0 1.360866 1.025726 2.066700 5 6 0 2.608069 1.325749 2.608535 6 6 0 3.490366 0.325710 3.024091 7 6 0 4.765395 0.640823 3.714798 8 6 0 5.932445 -0.097313 3.671931 9 6 0 6.453397 -0.927310 2.632721 10 6 0 7.622463 -1.697871 2.892067 11 6 0 8.191515 -2.509306 1.941804 12 6 0 7.621492 -2.579946 0.660872 13 6 0 6.487323 -1.810823 0.355094 14 6 0 5.921940 -1.006550 1.314622 15 1 0 5.063209 -0.406596 1.051652 16 1 0 6.073920 -1.850706 -0.642578 17 7 0 8.200247 -3.418339 -0.329853 18 8 0 9.217412 -4.079754 -0.045170 19 8 0 7.676660 -3.472849 -1.459374 20 1 0 9.071964 -3.093911 2.166703 21 1 0 8.070468 -1.645113 3.877630 22 1 0 6.605214 0.041582 4.513500 23 1 0 4.638497 1.235837 4.608974 24 6 0 3.062940 -1.005661 2.896492 25 6 0 1.823838 -1.321047 2.364120 26 1 0 1.504971 -2.352749 2.275781 27 1 0 3.708427 -1.806966 3.233797 28 1 0 2.929142 2.354427 2.691997 29 1 0 0.716430 1.832929 1.747441 30 1 0 -2.024721 -0.251988 0.614499 31 1 0 -1.453608 0.942874 1.804205 32 1 0 -0.728113 0.885128 0.173251 33 8 0 5.156532 2.636344 2.827827 34 1 0 6.093336 2.582662 3.052619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427591 0.000000 3 C 2.398015 1.365170 0.000000 4 C 2.837473 2.444909 1.395852 0.000000 5 C 4.228999 3.692826 2.412309 1.392521 0.000000 6 C 5.074533 4.185252 2.822716 2.437497 1.396858 7 C 6.530231 5.664133 4.302712 3.801999 2.519324 8 C 7.590495 6.593463 5.267865 4.973663 3.769269 9 C 7.879645 6.801106 5.569922 5.483485 4.456838 10 C 9.199689 8.055023 6.870876 6.877995 5.862321 11 C 9.803141 8.632989 7.558085 7.692193 6.806398 12 C 9.238705 8.113218 7.152628 7.360208 6.646973 13 C 7.950011 6.896714 5.942151 6.103783 5.474000 14 C 7.202041 6.166385 5.048333 5.049670 4.253888 15 H 6.257314 5.321494 4.197792 4.097465 3.384171 16 H 7.711717 6.737832 5.932213 6.150360 5.715918 17 N 10.147752 9.032694 8.199765 8.501195 7.900186 18 O 11.301186 10.143321 9.291911 9.604750 8.941197 19 O 9.904610 8.863981 8.165562 8.518194 8.078677 20 H 10.836468 9.636965 8.579051 8.743137 7.842866 21 H 9.860468 8.711200 7.488749 7.445241 6.346213 22 H 8.529508 7.543509 6.212214 5.870142 4.610330 23 H 6.900601 6.138741 4.797706 4.153333 2.851750 24 C 4.809163 3.624049 2.412333 2.777075 2.392759 25 C 3.656582 2.344376 1.397707 2.410425 2.771333 26 H 3.964768 2.539520 2.144190 3.388005 3.854724 27 H 5.754088 4.475441 3.386908 3.859703 3.378704 28 H 4.886404 4.584698 3.393080 2.148473 1.080848 29 H 2.544970 2.735445 2.161408 1.081111 2.139396 30 H 1.087382 2.016910 3.267908 3.899185 5.284712 31 H 1.092843 2.088052 2.722456 2.827902 4.158217 32 H 1.092800 2.087949 2.719544 2.822897 4.153898 33 O 6.982875 6.500190 5.200065 4.192910 2.874093 34 H 7.880015 7.318358 5.992851 5.078618 3.731505 6 7 8 9 10 6 C 0.000000 7 C 1.483938 0.000000 8 C 2.561717 1.381553 0.000000 9 C 3.240799 2.545444 1.428371 0.000000 10 C 4.602883 3.782752 2.454818 1.423987 0.000000 11 C 5.595486 4.980475 3.730208 2.449721 1.373044 12 C 5.576185 5.277984 4.252390 2.825569 2.399227 13 C 4.546434 4.501468 3.774309 2.443221 2.781642 14 C 3.257261 3.132456 2.526604 1.423415 2.420338 15 H 2.626904 2.877173 2.777965 2.168765 3.406508 16 H 4.985579 5.187165 4.659334 3.424068 3.862002 17 N 6.888383 6.680884 5.673308 4.246593 3.697921 18 O 7.850320 7.499444 6.361421 4.974814 4.104216 19 O 7.214954 7.222868 6.384890 4.972060 4.699843 20 H 6.601754 5.906892 4.593680 3.430485 2.139191 21 H 5.058657 4.021881 2.647478 2.163322 1.083894 22 H 3.464296 2.093311 1.086347 2.121116 2.586413 23 H 2.158330 1.081524 2.080778 3.446541 4.523103 24 C 1.404110 2.505771 3.108128 3.401605 4.611770 25 C 2.434069 3.784974 4.482025 4.654030 5.834790 26 H 3.417002 4.654311 5.161274 5.161995 6.183233 27 H 2.154027 2.709283 2.839213 2.944477 3.930439 28 H 2.130951 2.711897 3.998891 4.815982 6.203902 29 H 3.405330 4.656794 5.885262 6.427708 7.840281 30 H 6.046161 7.517622 8.525744 8.741154 10.017288 31 H 5.129513 6.512880 7.689225 8.167298 9.514833 32 H 5.122090 6.540709 7.587423 7.804358 9.154013 33 O 2.855461 2.218515 2.964361 3.797309 4.987019 34 H 3.445301 2.443900 2.755304 3.553289 4.548293 11 12 13 14 15 11 C 0.000000 12 C 1.403817 0.000000 13 C 2.431008 1.404062 0.000000 14 C 2.793315 2.406541 1.373756 0.000000 15 H 3.872991 3.379492 2.117816 1.080054 0.000000 16 H 3.405436 2.150756 1.080668 2.136897 2.444873 17 N 2.446802 1.421055 2.446911 3.702932 4.562911 18 O 2.732550 2.301060 3.572344 4.706777 5.652654 19 O 3.572324 2.301252 2.732974 4.105694 4.747345 20 H 1.080524 2.153034 3.407141 3.873728 4.953293 21 H 2.123419 3.379797 3.865497 3.404842 4.308559 22 H 3.954365 4.769483 4.553860 3.434860 3.816154 23 H 5.810665 6.248677 5.549395 4.186679 3.941130 24 C 5.429058 5.315709 4.339744 3.267444 2.786286 25 C 6.491350 6.172412 5.101387 4.242027 3.612799 26 H 6.696710 6.330195 5.367173 4.716533 4.236397 27 H 4.718115 4.746527 4.001150 3.037027 2.925444 28 H 7.204947 7.105748 5.955759 4.706397 3.855933 29 H 8.646947 8.266437 6.965541 5.945360 4.939037 30 H 10.546503 9.923254 8.657491 8.013049 7.103082 31 H 10.245238 9.801781 8.528842 7.644518 6.697486 32 H 9.706170 9.053199 7.704786 7.007451 5.998296 33 O 6.039361 6.162906 5.259535 4.018248 3.524627 34 H 5.618221 5.891370 5.170549 3.991548 3.741750 16 17 18 19 20 16 H 0.000000 17 N 2.660176 0.000000 18 O 3.899627 1.246249 0.000000 19 O 2.422246 1.246167 2.177665 0.000000 20 H 4.292538 2.664195 2.425989 3.903703 0.000000 21 H 4.945781 4.567723 4.757238 5.655026 2.455460 22 H 5.517986 6.162244 6.677608 7.012449 4.628566 23 H 6.258273 7.664165 8.419205 8.259963 6.660858 24 C 4.722829 6.528571 7.482041 6.807862 6.403261 25 C 5.232969 7.232891 8.251065 7.314703 7.464406 26 H 5.444645 7.263025 8.237177 7.300393 7.603986 27 H 4.541337 5.955885 6.801918 6.367722 5.618046 28 H 6.220303 8.380988 9.403887 8.586614 8.227672 29 H 6.927053 9.375419 10.509042 9.320930 9.708990 30 H 8.350098 10.745583 11.894221 10.430325 11.559511 31 H 8.393719 10.806077 11.938075 10.654171 11.278950 32 H 7.376856 9.924140 11.118058 9.607165 10.763276 33 O 5.746211 7.476252 8.357681 7.877397 6.971622 34 H 5.771448 7.203625 7.983979 7.715841 6.471519 21 22 23 24 25 21 H 0.000000 22 H 2.322980 0.000000 23 H 4.540172 2.302898 0.000000 24 C 5.142652 4.032263 3.230989 0.000000 25 C 6.435536 5.416471 4.415805 1.385014 0.000000 26 H 6.795029 6.062399 5.304783 2.151091 1.083461 27 H 4.412269 3.666898 3.466236 1.082829 2.131697 28 H 6.620822 4.709632 2.801417 3.368963 3.852053 29 H 8.409302 6.748170 4.891575 3.857981 3.399149 30 H 10.700545 9.474396 7.909989 5.626705 4.360673 31 H 10.084880 8.549692 6.713144 5.038759 4.022499 32 H 9.876212 8.563120 6.971308 5.036189 4.022383 33 O 5.284315 3.416572 2.324277 4.201434 5.194500 34 H 4.739597 2.975447 2.520463 4.699334 5.825942 26 27 28 29 30 26 H 0.000000 27 H 2.463917 0.000000 28 H 4.935484 4.268258 0.000000 29 H 4.291951 4.940662 2.461756 0.000000 30 H 4.430777 6.492123 5.970776 3.625513 0.000000 31 H 4.453842 6.020960 4.689260 2.346164 1.780243 32 H 4.459949 6.024715 4.677439 2.337328 1.780148 33 O 6.207230 4.690930 2.249265 4.639744 8.050571 34 H 6.783425 4.998945 3.192846 5.583611 8.937703 31 32 33 34 31 H 0.000000 32 H 1.785970 0.000000 33 O 6.899971 6.688990 0.000000 34 H 7.823287 7.596351 0.964891 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.590264 -2.220565 0.405405 2 8 0 4.445439 -2.147327 -0.444316 3 6 0 3.630737 -1.056830 -0.340550 4 6 0 3.834900 0.004539 0.542749 5 6 0 2.938855 1.070287 0.562725 6 6 0 1.820802 1.108212 -0.273774 7 6 0 0.933392 2.295430 -0.345096 8 6 0 -0.418425 2.300375 -0.630147 9 6 0 -1.412366 1.307519 -0.372152 10 6 0 -2.723353 1.498117 -0.894383 11 6 0 -3.736474 0.596678 -0.679340 12 6 0 -3.490663 -0.549332 0.093279 13 6 0 -2.220083 -0.757783 0.653249 14 6 0 -1.211437 0.147086 0.427305 15 1 0 -0.248104 -0.021308 0.885724 16 1 0 -2.049895 -1.628502 1.270280 17 7 0 -4.530837 -1.490548 0.320318 18 8 0 -5.656945 -1.279265 -0.169966 19 8 0 -4.292175 -2.505031 1.003543 20 1 0 -4.720080 0.757639 -1.096644 21 1 0 -2.921569 2.382802 -1.488412 22 1 0 -0.809727 3.233087 -1.026481 23 1 0 1.452571 3.210258 -0.596569 24 6 0 1.641899 0.034550 -1.160774 25 6 0 2.526221 -1.030790 -1.196676 26 1 0 2.378463 -1.850538 -1.889546 27 1 0 0.801902 0.042416 -1.844047 28 1 0 3.082514 1.885809 1.257362 29 1 0 4.679668 0.012913 1.217358 30 1 0 6.083381 -3.157845 0.158946 31 1 0 6.274287 -1.388888 0.219043 32 1 0 5.300176 -2.227555 1.458976 33 8 0 1.226174 3.071579 1.712495 34 1 0 0.406714 3.578939 1.666834 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5510712 0.1550774 0.1314505 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1419.3178178661 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.01D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.40D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000209 -0.000066 0.000093 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= 20892963. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 501. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1275 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 5.42D-15 for 2339 2270. Error on total polarization charges = 0.02541 SCF Done: E(RB3LYP) = -935.941707115 A.U. after 11 cycles NFock= 11 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 -0.000008384 -0.000003624 0.000035727 2 8 0.000029295 -0.000005645 -0.000089705 3 6 -0.000020176 0.000014840 0.000048191 4 6 0.000008151 -0.000003197 -0.000042238 5 6 -0.000011502 -0.000045460 0.000034003 6 6 -0.000175363 0.000290012 0.000130258 7 6 0.000036699 -0.000247350 -0.000031160 8 6 0.000078233 0.000141422 -0.000071137 9 6 0.000016580 -0.000140726 0.000067123 10 6 -0.000026976 0.000000104 0.000012114 11 6 0.000038036 0.000034848 -0.000034520 12 6 -0.000043341 -0.000026363 0.000039551 13 6 0.000022713 0.000005005 -0.000017397 14 6 0.000031560 -0.000028141 -0.000009982 15 1 0.000001779 -0.000021485 0.000005677 16 1 0.000006309 0.000010722 -0.000003950 17 7 0.000040313 0.000024497 -0.000033805 18 8 0.000000066 0.000011036 -0.000002508 19 8 -0.000003078 0.000001938 0.000006700 20 1 -0.000015071 -0.000020477 0.000005710 21 1 -0.000026803 -0.000038486 0.000013392 22 1 0.000019494 0.000041677 -0.000023119 23 1 0.000043298 0.000030494 -0.000036300 24 6 0.000023416 -0.000004363 -0.000025901 25 6 -0.000002746 0.000001313 -0.000005382 26 1 0.000002997 -0.000000860 -0.000011909 27 1 -0.000002056 -0.000000820 0.000003962 28 1 -0.000014579 -0.000026546 -0.000007593 29 1 -0.000001468 0.000000703 0.000009951 30 1 -0.000003259 0.000002426 0.000011446 31 1 0.000011256 0.000011731 -0.000002811 32 1 -0.000004499 -0.000004926 -0.000011296 33 8 -0.000046964 0.000008008 0.000029748 34 1 -0.000003930 -0.000012306 0.000007158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290012 RMS 0.000054385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360311 RMS 0.000051965 Search for a saddle point. Step number 83 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 27 28 35 36 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 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 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.01465 0.00116 0.00167 0.00426 0.00524 Eigenvalues --- 0.00765 0.01272 0.01455 0.01530 0.01730 Eigenvalues --- 0.01751 0.01803 0.01847 0.01977 0.02003 Eigenvalues --- 0.02104 0.02228 0.02322 0.02324 0.02426 Eigenvalues --- 0.02536 0.02603 0.02681 0.02818 0.02860 Eigenvalues --- 0.03056 0.03111 0.03728 0.03948 0.05835 Eigenvalues --- 0.08520 0.08557 0.09746 0.10854 0.10906 Eigenvalues --- 0.10994 0.11248 0.11276 0.11562 0.11797 Eigenvalues --- 0.12420 0.12449 0.12569 0.12761 0.14624 Eigenvalues --- 0.17339 0.17563 0.17608 0.18272 0.18443 Eigenvalues --- 0.18973 0.19150 0.19760 0.19999 0.21882 Eigenvalues --- 0.21980 0.23265 0.24868 0.25405 0.27258 Eigenvalues --- 0.28006 0.31630 0.32107 0.32442 0.32882 Eigenvalues --- 0.33071 0.33822 0.34173 0.34735 0.35156 Eigenvalues --- 0.35340 0.35487 0.35523 0.35594 0.35867 Eigenvalues --- 0.36150 0.36522 0.36554 0.37174 0.38699 Eigenvalues --- 0.39328 0.40355 0.40763 0.42822 0.43693 Eigenvalues --- 0.43940 0.44342 0.45680 0.46118 0.48494 Eigenvalues --- 0.48566 0.51841 0.51878 0.52132 0.64429 Eigenvalues --- 1.22839 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D32 D36 1 0.80684 0.24476 -0.17371 -0.16531 -0.16151 D27 D25 D26 D33 D35 1 0.14282 0.13383 -0.13225 -0.13005 0.12670 RFO step: Lambda0=6.781599598D-09 Lambda=-8.75145524D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00340362 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000524 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 2.69776 -0.00001 0.00000 0.00000 0.00000 2.69776 R2 2.05485 -0.00000 0.00000 -0.00000 -0.00000 2.05485 R3 2.06517 0.00000 0.00000 -0.00001 -0.00001 2.06516 R4 2.06509 0.00000 0.00000 0.00001 0.00001 2.06510 R5 2.57980 0.00000 0.00000 -0.00003 -0.00003 2.57977 R6 2.63778 -0.00001 0.00000 0.00002 0.00002 2.63780 R7 2.64128 -0.00001 0.00000 0.00001 0.00001 2.64130 R8 2.63148 0.00001 0.00000 -0.00005 -0.00005 2.63144 R9 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 R10 2.63968 -0.00002 0.00000 0.00002 0.00002 2.63970 R11 2.04251 -0.00003 0.00000 0.00001 0.00001 2.04252 R12 2.80424 0.00006 0.00000 -0.00018 -0.00018 2.80406 R13 2.65338 0.00001 0.00000 -0.00000 -0.00000 2.65338 R14 2.61076 0.00012 0.00000 0.00007 0.00007 2.61083 R15 2.04378 -0.00001 0.00000 0.00002 0.00002 2.04380 R16 4.19239 -0.00001 0.00000 0.00037 0.00037 4.19276 R17 2.69923 0.00009 0.00000 -0.00004 -0.00004 2.69919 R18 2.05290 -0.00000 0.00000 0.00001 0.00001 2.05290 R19 2.69095 -0.00000 0.00000 0.00001 0.00001 2.69095 R20 2.68986 0.00001 0.00000 0.00004 0.00004 2.68990 R21 2.59468 0.00001 0.00000 -0.00000 -0.00000 2.59467 R22 2.04826 -0.00000 0.00000 -0.00000 -0.00000 2.04826 R23 2.65283 -0.00002 0.00000 0.00000 0.00000 2.65283 R24 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 R25 2.65329 -0.00001 0.00000 0.00001 0.00001 2.65331 R26 2.68540 0.00001 0.00000 -0.00003 -0.00003 2.68538 R27 2.59602 0.00001 0.00000 -0.00001 -0.00001 2.59601 R28 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R29 2.04101 -0.00001 0.00000 0.00001 0.00001 2.04101 R30 2.35507 -0.00001 0.00000 0.00001 0.00001 2.35508 R31 2.35491 -0.00001 0.00000 0.00001 0.00001 2.35493 R32 4.39225 -0.00002 0.00000 0.00066 0.00066 4.39291 R33 2.61730 0.00000 0.00000 -0.00001 -0.00001 2.61729 R34 2.04625 0.00000 0.00000 -0.00001 -0.00001 2.04624 R35 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R36 1.82338 -0.00000 0.00000 0.00002 0.00002 1.82340 A1 1.84729 -0.00000 0.00000 -0.00001 -0.00001 1.84728 A2 1.94056 0.00000 0.00000 -0.00001 -0.00001 1.94055 A3 1.94046 0.00000 0.00000 -0.00000 -0.00000 1.94045 A4 1.91078 0.00000 0.00000 0.00001 0.00001 1.91080 A5 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A6 1.91285 -0.00000 0.00000 0.00001 0.00001 1.91286 A7 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 A8 2.17511 0.00001 0.00000 -0.00000 -0.00000 2.17511 A9 2.02630 -0.00000 0.00000 0.00000 0.00000 2.02631 A10 2.08176 -0.00001 0.00000 -0.00000 -0.00000 2.08176 A11 2.09082 0.00000 0.00000 -0.00002 -0.00002 2.09080 A12 2.11186 0.00000 0.00000 0.00002 0.00002 2.11187 A13 2.08050 -0.00000 0.00000 0.00001 0.00001 2.08051 A14 2.12613 0.00002 0.00000 0.00004 0.00004 2.12617 A15 2.09573 -0.00002 0.00000 -0.00005 -0.00005 2.09568 A16 2.06095 -0.00000 0.00000 0.00001 0.00001 2.06096 A17 2.12840 0.00011 0.00000 -0.00034 -0.00034 2.12806 A18 2.04825 -0.00003 0.00000 -0.00003 -0.00003 2.04822 A19 2.10041 -0.00008 0.00000 0.00035 0.00035 2.10076 A20 2.21170 0.00024 0.00000 0.00045 0.00045 2.21215 A21 1.98323 -0.00008 0.00000 -0.00013 -0.00013 1.98310 A22 1.72784 -0.00015 0.00000 -0.00060 -0.00060 1.72724 A23 2.00282 -0.00014 0.00000 -0.00029 -0.00029 2.00253 A24 1.89572 0.00004 0.00000 0.00028 0.00028 1.89600 A25 2.26676 0.00036 0.00000 0.00032 0.00032 2.26708 A26 2.01617 -0.00018 0.00000 -0.00022 -0.00022 2.01595 A27 1.99549 -0.00018 0.00000 -0.00013 -0.00013 1.99536 A28 2.07300 -0.00009 0.00000 -0.00001 -0.00001 2.07299 A29 2.17717 0.00011 0.00000 0.00003 0.00003 2.17721 A30 2.03203 -0.00003 0.00000 -0.00002 -0.00002 2.03201 A31 2.13412 0.00002 0.00000 -0.00000 -0.00000 2.13412 A32 2.06986 -0.00001 0.00000 -0.00000 -0.00000 2.06985 A33 2.07917 -0.00001 0.00000 0.00000 0.00000 2.07918 A34 2.08628 -0.00000 0.00000 0.00001 0.00001 2.08629 A35 2.10993 0.00000 0.00000 -0.00000 -0.00000 2.10993 A36 2.08697 -0.00000 0.00000 -0.00001 -0.00001 2.08696 A37 2.09342 -0.00000 0.00000 -0.00001 -0.00001 2.09341 A38 2.09493 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A39 2.09478 0.00000 0.00000 0.00001 0.00001 2.09479 A40 2.09559 -0.00000 0.00000 -0.00001 -0.00001 2.09559 A41 2.08271 0.00000 0.00000 0.00000 0.00000 2.08272 A42 2.10481 -0.00000 0.00000 0.00000 0.00000 2.10481 A43 2.12436 0.00001 0.00000 0.00001 0.00001 2.12437 A44 2.08449 -0.00000 0.00000 -0.00001 -0.00001 2.08448 A45 2.07416 -0.00001 0.00000 0.00000 0.00000 2.07416 A46 2.07861 -0.00000 0.00000 -0.00001 -0.00001 2.07860 A47 2.07900 -0.00000 0.00000 0.00001 0.00001 2.07901 A48 2.12558 0.00001 0.00000 -0.00001 -0.00001 2.12558 A49 2.12139 0.00002 0.00000 0.00001 0.00001 2.12139 A50 2.08507 -0.00001 0.00000 0.00003 0.00003 2.08510 A51 2.07663 -0.00001 0.00000 -0.00004 -0.00004 2.07659 A52 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A53 2.07759 -0.00000 0.00000 -0.00001 -0.00001 2.07759 A54 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A55 1.59879 -0.00001 0.00000 0.00076 0.00076 1.59954 A56 1.57513 -0.00002 0.00000 -0.00158 -0.00158 1.57355 D1 3.13795 0.00003 0.00000 0.00229 0.00229 3.14024 D2 -1.07179 0.00003 0.00000 0.00230 0.00230 -1.06949 D3 1.06468 0.00003 0.00000 0.00230 0.00230 1.06697 D4 0.00078 -0.00002 0.00000 -0.00225 -0.00225 -0.00147 D5 3.13835 -0.00002 0.00000 -0.00208 -0.00208 3.13626 D6 3.13981 0.00001 0.00000 0.00026 0.00026 3.14007 D7 -0.00458 0.00001 0.00000 0.00022 0.00022 -0.00436 D8 0.00236 0.00000 0.00000 0.00009 0.00009 0.00245 D9 3.14116 0.00000 0.00000 0.00005 0.00005 3.14121 D10 3.13900 -0.00001 0.00000 -0.00026 -0.00026 3.13874 D11 -0.00972 0.00000 0.00000 -0.00035 -0.00035 -0.01007 D12 -0.00639 -0.00000 0.00000 -0.00010 -0.00010 -0.00649 D13 3.12807 0.00001 0.00000 -0.00019 -0.00019 3.12788 D14 0.01053 0.00000 0.00000 0.00005 0.00005 0.01058 D15 3.12208 -0.00001 0.00000 0.00008 0.00008 3.12216 D16 -3.12832 0.00000 0.00000 0.00010 0.00010 -3.12822 D17 -0.01677 -0.00001 0.00000 0.00013 0.00013 -0.01664 D18 -3.04189 -0.00004 0.00000 0.00007 0.00007 -3.04182 D19 -0.01864 -0.00001 0.00000 -0.00018 -0.00018 -0.01882 D20 0.12917 -0.00002 0.00000 0.00005 0.00005 0.12921 D21 -3.13076 0.00001 0.00000 -0.00021 -0.00021 -3.13097 D22 -2.62219 -0.00003 0.00000 -0.00361 -0.00361 -2.62580 D23 0.97828 -0.00004 0.00000 -0.00360 -0.00360 0.97468 D24 -0.50295 0.00004 0.00000 -0.00351 -0.00351 -0.50646 D25 0.64121 -0.00006 0.00000 -0.00332 -0.00332 0.63789 D26 -2.04151 -0.00007 0.00000 -0.00331 -0.00331 -2.04482 D27 2.76044 0.00000 0.00000 -0.00322 -0.00322 2.75722 D28 0.01448 0.00001 0.00000 0.00018 0.00018 0.01465 D29 -3.11188 -0.00001 0.00000 0.00041 0.00041 -3.11146 D30 3.03973 0.00005 0.00000 -0.00012 -0.00012 3.03960 D31 -0.08663 0.00003 0.00000 0.00011 0.00011 -0.08651 D32 0.52596 -0.00003 0.00000 0.00078 0.00078 0.52674 D33 -2.72761 -0.00001 0.00000 0.00050 0.00050 -2.72711 D34 -3.07888 -0.00001 0.00000 0.00081 0.00081 -3.07807 D35 -0.04926 0.00001 0.00000 0.00052 0.00052 -0.04874 D36 -1.51965 -0.00004 0.00000 0.00103 0.00103 -1.51862 D37 1.50996 -0.00002 0.00000 0.00075 0.00075 1.51071 D38 -2.78867 -0.00009 0.00000 -0.00496 -0.00496 -2.79363 D39 -0.45343 0.00012 0.00000 -0.00465 -0.00465 -0.45808 D40 -3.02832 0.00004 0.00000 -0.00048 -0.00048 -3.02880 D41 0.16264 0.00007 0.00000 -0.00058 -0.00058 0.16206 D42 0.22417 0.00002 0.00000 -0.00019 -0.00019 0.22399 D43 -2.86805 0.00005 0.00000 -0.00029 -0.00029 -2.86834 D44 -3.13032 0.00006 0.00000 -0.00035 -0.00035 -3.13067 D45 0.02020 0.00005 0.00000 -0.00036 -0.00036 0.01984 D46 -0.03403 0.00003 0.00000 -0.00025 -0.00025 -0.03428 D47 3.11649 0.00003 0.00000 -0.00027 -0.00027 3.11623 D48 3.12193 -0.00007 0.00000 0.00030 0.00030 3.12223 D49 0.00090 -0.00004 0.00000 0.00014 0.00014 0.00104 D50 0.02866 -0.00003 0.00000 0.00019 0.00019 0.02886 D51 -3.09237 -0.00001 0.00000 0.00003 0.00003 -3.09233 D52 0.01347 -0.00001 0.00000 0.00011 0.00011 0.01358 D53 -3.12824 -0.00001 0.00000 0.00005 0.00005 -3.12819 D54 -3.13710 -0.00000 0.00000 0.00013 0.00013 -3.13697 D55 0.00438 -0.00000 0.00000 0.00006 0.00006 0.00445 D56 0.01385 -0.00002 0.00000 0.00009 0.00009 0.01393 D57 -3.13942 -0.00003 0.00000 0.00016 0.00016 -3.13926 D58 -3.12764 -0.00002 0.00000 0.00015 0.00015 -3.12748 D59 0.00228 -0.00003 0.00000 0.00023 0.00023 0.00251 D60 -0.01897 0.00001 0.00000 -0.00014 -0.00014 -0.01911 D61 3.11044 -0.00000 0.00000 -0.00010 -0.00010 3.11033 D62 3.13430 0.00003 0.00000 -0.00022 -0.00022 3.13408 D63 -0.01948 0.00001 0.00000 -0.00018 -0.00018 -0.01966 D64 -0.00512 0.00000 0.00000 0.00058 0.00058 -0.00453 D65 3.13582 0.00000 0.00000 0.00058 0.00058 3.13639 D66 3.12479 -0.00002 0.00000 0.00066 0.00066 3.12545 D67 -0.01746 -0.00001 0.00000 0.00065 0.00065 -0.01681 D68 -0.00313 0.00001 0.00000 -0.00001 -0.00001 -0.00314 D69 3.11802 -0.00002 0.00000 0.00015 0.00015 3.11817 D70 -3.13238 0.00003 0.00000 -0.00004 -0.00004 -3.13242 D71 -0.01123 0.00000 0.00000 0.00012 0.00012 -0.01112 D72 1.62324 0.00002 0.00000 0.00470 0.00470 1.62794 D73 -0.00226 -0.00000 0.00000 -0.00004 -0.00004 -0.00229 D74 -3.13660 -0.00001 0.00000 0.00006 0.00006 -3.13654 D75 3.12417 0.00001 0.00000 -0.00027 -0.00027 3.12390 D76 -0.01017 0.00000 0.00000 -0.00018 -0.00018 -0.01034 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.013686 0.001800 NO RMS Displacement 0.003404 0.001200 NO Predicted change in Energy=-4.341791D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157906 0.288996 0.985813 2 8 0 -0.236954 -0.709865 1.424157 3 6 0 0.961050 -0.305022 1.938486 4 6 0 1.359120 1.026565 2.068287 5 6 0 2.606452 1.326187 2.609986 6 6 0 3.489962 0.325820 3.022200 7 6 0 4.764998 0.640692 3.712798 8 6 0 5.932016 -0.097616 3.670792 9 6 0 6.453981 -0.927775 2.632249 10 6 0 7.623128 -1.697847 2.892702 11 6 0 8.192910 -2.509719 1.943252 12 6 0 7.623676 -2.581228 0.662016 13 6 0 6.489592 -1.812431 0.355073 14 6 0 5.923439 -1.007766 1.313807 15 1 0 5.064705 -0.408181 1.049993 16 1 0 6.076852 -1.852908 -0.642849 17 7 0 8.203084 -3.420230 -0.327793 18 8 0 9.219749 -4.081878 -0.041850 19 8 0 7.680565 -3.475044 -1.457800 20 1 0 9.073379 -3.093967 2.168998 21 1 0 8.070602 -1.644329 3.878465 22 1 0 6.604166 0.041561 4.512813 23 1 0 4.638165 1.236236 4.606641 24 6 0 3.063500 -1.005563 2.891543 25 6 0 1.824273 -1.320598 2.359266 26 1 0 1.506146 -2.352326 2.268604 27 1 0 3.709744 -1.807211 3.226554 28 1 0 2.926654 2.354935 2.695985 29 1 0 0.713789 1.834065 1.751604 30 1 0 -2.027997 -0.250082 0.618754 31 1 0 -1.454750 0.941683 1.810542 32 1 0 -0.733707 0.889642 0.177419 33 8 0 5.155940 2.635732 2.824167 34 1 0 6.092002 2.584961 3.052745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427593 0.000000 3 C 2.398003 1.365154 0.000000 4 C 2.837460 2.444902 1.395863 0.000000 5 C 4.228958 3.692784 2.412281 1.392496 0.000000 6 C 5.074534 4.185246 2.822727 2.437515 1.396870 7 C 6.530002 5.664045 4.302625 3.801752 2.519012 8 C 7.591151 6.593816 5.268244 4.974252 3.769868 9 C 7.882392 6.802615 5.571482 5.485900 4.459184 10 C 9.202734 8.056899 6.872683 6.880398 5.864448 11 C 9.807510 8.635481 7.560457 7.695559 6.809348 12 C 9.244415 8.116179 7.155492 7.364674 6.650941 13 C 7.956007 6.899638 5.945103 6.108743 5.478533 14 C 7.206568 6.168579 5.050681 5.053786 4.257913 15 H 6.261873 5.323401 4.200005 4.102045 3.388896 16 H 7.718938 6.741157 5.935543 6.156185 5.721124 17 N 10.154410 9.036019 8.202901 8.506176 7.904512 18 O 11.307358 10.146372 9.294755 9.609285 8.945116 19 O 9.912507 8.867863 8.169190 8.523992 8.083645 20 H 10.840828 9.639555 8.581446 8.746354 7.845596 21 H 9.862583 8.712769 7.490193 7.446772 6.347436 22 H 8.529403 7.543564 6.212249 5.869961 4.610069 23 H 6.899427 6.138591 4.797468 4.152028 2.850015 24 C 4.809153 3.624038 2.412337 2.777086 2.392744 25 C 3.656578 2.344372 1.397714 2.410438 2.771305 26 H 3.964758 2.539520 2.144192 3.388015 3.854694 27 H 5.754044 4.475402 3.386888 3.859703 3.378697 28 H 4.886350 4.584644 3.393047 2.148425 1.080855 29 H 2.544979 2.735456 2.161425 1.081109 2.139376 30 H 1.087380 2.016906 3.267892 3.899171 5.284670 31 H 1.092838 2.088045 2.721531 2.826925 4.156959 32 H 1.092804 2.087952 2.720438 2.823837 4.155070 33 O 6.982218 6.498951 5.198997 4.192448 2.874139 34 H 7.880661 7.318733 5.993349 5.079166 3.732239 6 7 8 9 10 6 C 0.000000 7 C 1.483843 0.000000 8 C 2.561952 1.381591 0.000000 9 C 3.241754 2.545650 1.428349 0.000000 10 C 4.603809 3.782886 2.454795 1.423991 0.000000 11 C 5.596618 4.980659 3.730184 2.449723 1.373042 12 C 5.577543 5.278265 4.252384 2.825582 2.399234 13 C 4.547907 4.501817 3.774317 2.443239 2.781653 14 C 3.258660 3.132820 2.526623 1.423434 2.420344 15 H 2.628340 2.877584 2.777997 2.168779 3.406515 16 H 4.987127 5.187549 4.659348 3.424087 3.862012 17 N 6.889764 6.681160 5.673287 4.246592 3.697910 18 O 7.851538 7.499657 6.361386 4.974801 4.104193 19 O 7.216517 7.223219 6.384896 4.972081 4.699851 20 H 6.602836 5.907041 4.593655 3.430486 2.139188 21 H 5.059342 4.021913 2.647452 2.163324 1.083894 22 H 3.464246 2.093208 1.086350 2.121011 2.586229 23 H 2.158167 1.081533 2.080631 3.446498 4.522879 24 C 1.404109 2.505935 3.108051 3.401271 4.611883 25 C 2.434069 3.785046 4.482113 4.654355 5.835545 26 H 3.417001 4.654457 5.161218 5.161652 6.183471 27 H 2.154040 2.709654 2.838759 2.942353 3.929121 28 H 2.130971 2.711466 3.999682 4.818950 6.206497 29 H 3.405342 4.656470 5.885963 6.430637 7.843179 30 H 6.046163 7.517405 8.526429 8.743991 10.020533 31 H 5.128116 6.511102 7.687976 8.168114 9.515569 32 H 5.123480 6.541914 7.590138 7.809741 9.159943 33 O 2.854890 2.218713 2.964837 3.797410 4.987145 34 H 3.446050 2.444748 2.757499 3.556284 4.551088 11 12 13 14 15 11 C 0.000000 12 C 1.403819 0.000000 13 C 2.431011 1.404069 0.000000 14 C 2.793307 2.406537 1.373748 0.000000 15 H 3.872989 3.379496 2.117814 1.080058 0.000000 16 H 3.405440 2.150764 1.080668 2.136891 2.444871 17 N 2.446789 1.421041 2.446912 3.702919 4.562911 18 O 2.732528 2.301049 3.572352 4.706764 5.652660 19 O 3.572325 2.301253 2.732985 4.105698 4.747357 20 H 1.080524 2.153030 3.407142 3.873720 4.953291 21 H 2.123420 3.379803 3.865507 3.404849 4.308566 22 H 3.954211 4.769388 4.553813 3.434839 3.816194 23 H 5.810511 6.248710 5.549593 4.186912 3.941546 24 C 5.428867 5.314952 4.338527 3.266268 2.784420 25 C 6.492042 6.172756 5.101361 4.241935 3.612076 26 H 6.696525 6.329115 5.365428 4.715078 4.234153 27 H 4.715842 4.742871 3.996621 3.032847 2.920723 28 H 7.208670 7.110889 5.961655 4.711570 3.862041 29 H 8.651152 8.272155 6.971881 5.950472 4.944734 30 H 10.551171 9.929295 8.663705 8.017638 7.107558 31 H 10.247299 9.805500 8.533235 7.647534 6.701034 32 H 9.713821 9.062429 7.714195 7.014922 6.005606 33 O 6.039443 6.162897 5.259393 4.018125 3.524405 34 H 5.621437 5.895008 5.174221 3.994998 3.745030 16 17 18 19 20 16 H 0.000000 17 N 2.660192 0.000000 18 O 3.899655 1.246254 0.000000 19 O 2.422264 1.246173 2.177671 0.000000 20 H 4.292539 2.664175 2.425951 3.903693 0.000000 21 H 4.945789 4.567711 4.757210 5.655031 2.455461 22 H 5.517964 6.162142 6.677498 7.012373 4.628393 23 H 6.258576 7.664200 8.419128 8.260133 6.660622 24 C 4.721251 6.527638 7.481170 6.806791 6.403292 25 C 5.232635 7.233116 8.251247 7.314901 7.465291 26 H 5.442181 7.261589 8.235850 7.298632 7.604141 27 H 4.536251 5.951917 6.798289 6.363353 5.616293 28 H 6.227158 8.386684 9.409109 8.593151 8.231068 29 H 6.934668 9.381953 10.515047 9.328605 9.713005 30 H 8.357588 10.752712 11.900876 10.438804 11.564233 31 H 8.399636 10.810759 11.942045 10.660371 11.280800 32 H 7.387701 9.934609 11.128134 9.618960 10.771001 33 O 5.745971 7.476270 8.357923 7.877218 6.971731 34 H 5.775147 7.207428 7.987869 7.719599 6.474553 21 22 23 24 25 21 H 0.000000 22 H 2.322726 0.000000 23 H 4.539771 2.302436 0.000000 24 C 5.143259 4.032530 3.232150 0.000000 25 C 6.436567 5.416698 4.416569 1.385008 0.000000 26 H 6.795955 6.062753 5.306010 2.151087 1.083460 27 H 4.412324 3.667437 3.468311 1.082822 2.131661 28 H 6.622128 4.709210 2.798457 3.368964 3.852034 29 H 8.411032 6.747880 4.889720 3.857990 3.399166 30 H 10.702866 9.474333 7.908862 5.626692 4.360663 31 H 10.084448 8.547433 6.710331 5.037352 4.021319 32 H 9.881023 8.565002 6.971022 5.037564 4.023541 33 O 5.284480 3.417398 2.324627 4.200224 5.193139 34 H 4.741684 2.977079 2.519383 4.699965 5.826475 26 27 28 29 30 26 H 0.000000 27 H 2.463872 0.000000 28 H 4.935463 4.268278 0.000000 29 H 4.291968 4.940660 2.461692 0.000000 30 H 4.430756 6.492068 5.970726 3.625522 0.000000 31 H 4.452777 6.019428 4.688069 2.345716 1.780246 32 H 4.460981 6.026151 4.678515 2.337785 1.780150 33 O 6.205673 4.689685 2.250555 4.639587 8.049890 34 H 6.783934 4.999654 3.193684 5.584083 8.938465 31 32 33 34 31 H 0.000000 32 H 1.785974 0.000000 33 O 6.899164 6.688950 0.000000 34 H 7.822844 7.598152 0.964902 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.595063 -2.217102 0.403174 2 8 0 4.446787 -2.147731 -0.442209 3 6 0 3.631991 -1.057230 -0.339435 4 6 0 3.837803 0.006479 0.540677 5 6 0 2.941304 1.071822 0.560111 6 6 0 1.821149 1.107099 -0.273708 7 6 0 0.933416 2.293924 -0.345582 8 6 0 -0.418373 2.298953 -0.630950 9 6 0 -1.412935 1.306883 -0.372447 10 6 0 -2.723785 1.498040 -0.894830 11 6 0 -3.737385 0.597171 -0.679667 12 6 0 -3.492277 -0.548728 0.093343 13 6 0 -2.221914 -0.757591 0.653668 14 6 0 -1.212772 0.146670 0.427554 15 1 0 -0.249571 -0.022092 0.886127 16 1 0 -2.052284 -1.628155 1.271072 17 7 0 -4.532903 -1.489436 0.320332 18 8 0 -5.658610 -1.278124 -0.170872 19 8 0 -4.295046 -2.503529 1.004428 20 1 0 -4.720863 0.758523 -1.097123 21 1 0 -2.921497 2.382702 -1.489061 22 1 0 -0.809185 3.231580 -1.027975 23 1 0 1.452475 3.208795 -0.597178 24 6 0 1.640698 0.031181 -1.157654 25 6 0 2.525437 -1.033823 -1.193013 26 1 0 2.376486 -1.855309 -1.883565 27 1 0 0.799248 0.037047 -1.839145 28 1 0 3.086333 1.889198 1.252290 29 1 0 4.684177 0.016953 1.213238 30 1 0 6.088929 -3.153989 0.156730 31 1 0 6.276809 -1.384560 0.212407 32 1 0 5.309106 -2.222433 1.457888 33 8 0 1.226399 3.069906 1.712257 34 1 0 0.409388 3.581142 1.665700 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5516587 0.1549529 0.1313729 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1419.2295069497 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.01D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.37D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000218 -0.000024 0.000008 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= 20956347. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2292. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1607 1324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 7.57D-15 for 2292 2270. Error on total polarization charges = 0.02541 SCF Done: E(RB3LYP) = -935.941707913 A.U. after 12 cycles NFock= 12 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 -0.000003693 -0.000002650 0.000022815 2 8 0.000016930 -0.000004651 -0.000059252 3 6 -0.000008994 0.000009388 0.000031437 4 6 0.000007715 -0.000001254 -0.000039141 5 6 -0.000023054 -0.000040216 0.000026351 6 6 -0.000165185 0.000266254 0.000132178 7 6 0.000038733 -0.000249471 -0.000006754 8 6 0.000089224 0.000153477 -0.000075747 9 6 -0.000007661 -0.000151142 0.000058634 10 6 -0.000025614 0.000000496 0.000011416 11 6 0.000038890 0.000036570 -0.000032768 12 6 -0.000046041 -0.000028720 0.000039222 13 6 0.000027097 0.000011448 -0.000018648 14 6 0.000034332 -0.000023684 -0.000002851 15 1 0.000005078 -0.000019674 0.000004361 16 1 0.000004824 0.000008251 -0.000002979 17 7 0.000043112 0.000027835 -0.000035352 18 8 0.000002024 0.000012049 -0.000004001 19 8 -0.000004474 0.000000229 0.000007503 20 1 -0.000016381 -0.000021389 0.000006666 21 1 -0.000029381 -0.000042357 0.000014898 22 1 0.000024603 0.000048430 -0.000028360 23 1 0.000035743 0.000031596 -0.000043251 24 6 0.000019529 -0.000002817 -0.000016886 25 6 -0.000003830 0.000004028 -0.000008656 26 1 0.000003034 -0.000000700 -0.000012416 27 1 -0.000000184 -0.000000336 0.000000751 28 1 -0.000006261 -0.000022785 -0.000014897 29 1 -0.000002641 0.000000060 0.000008774 30 1 -0.000002029 0.000002451 0.000006595 31 1 0.000007466 0.000008568 -0.000001915 32 1 -0.000003096 -0.000001938 -0.000007533 33 8 -0.000049500 0.000012515 0.000045232 34 1 -0.000000316 -0.000019864 -0.000005426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266254 RMS 0.000053181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338243 RMS 0.000049527 Search for a saddle point. Step number 84 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 27 28 35 36 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 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 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.01490 0.00099 0.00191 0.00400 0.00513 Eigenvalues --- 0.00730 0.01272 0.01458 0.01530 0.01731 Eigenvalues --- 0.01751 0.01803 0.01849 0.02003 0.02022 Eigenvalues --- 0.02110 0.02254 0.02322 0.02373 0.02427 Eigenvalues --- 0.02537 0.02590 0.02690 0.02809 0.02870 Eigenvalues --- 0.03059 0.03107 0.03713 0.04027 0.05797 Eigenvalues --- 0.08520 0.08557 0.09748 0.10853 0.10906 Eigenvalues --- 0.10991 0.11248 0.11268 0.11562 0.11796 Eigenvalues --- 0.12421 0.12488 0.12576 0.12762 0.14619 Eigenvalues --- 0.17341 0.17562 0.17605 0.18272 0.18442 Eigenvalues --- 0.18983 0.19155 0.19763 0.20005 0.21882 Eigenvalues --- 0.21979 0.23265 0.24867 0.25380 0.27258 Eigenvalues --- 0.28002 0.31630 0.32107 0.32442 0.32882 Eigenvalues --- 0.33071 0.33822 0.34173 0.34734 0.35152 Eigenvalues --- 0.35340 0.35488 0.35523 0.35594 0.35867 Eigenvalues --- 0.36144 0.36521 0.36544 0.37174 0.38702 Eigenvalues --- 0.39317 0.40356 0.40761 0.42822 0.43692 Eigenvalues --- 0.43896 0.44326 0.45658 0.46118 0.48494 Eigenvalues --- 0.48566 0.51840 0.51878 0.52132 0.64429 Eigenvalues --- 1.19467 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D32 D36 1 0.80738 0.24627 -0.19294 -0.16731 -0.16319 D26 D33 D35 D37 D27 1 -0.15056 -0.12997 0.12621 -0.12586 0.12581 RFO step: Lambda0=3.544358790D-08 Lambda=-8.04958136D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00446496 RMS(Int)= 0.00000470 Iteration 2 RMS(Cart)= 0.00000729 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 2.69776 -0.00001 0.00000 0.00001 0.00001 2.69777 R2 2.05485 -0.00000 0.00000 -0.00000 -0.00000 2.05485 R3 2.06516 0.00000 0.00000 -0.00001 -0.00001 2.06516 R4 2.06510 0.00000 0.00000 0.00001 0.00001 2.06511 R5 2.57977 0.00000 0.00000 -0.00004 -0.00004 2.57972 R6 2.63780 -0.00001 0.00000 0.00005 0.00005 2.63785 R7 2.64130 -0.00001 0.00000 -0.00000 -0.00000 2.64130 R8 2.63144 0.00001 0.00000 -0.00009 -0.00009 2.63135 R9 2.04300 -0.00000 0.00000 -0.00001 -0.00001 2.04299 R10 2.63970 -0.00001 0.00000 0.00008 0.00008 2.63978 R11 2.04252 -0.00002 0.00000 0.00004 0.00004 2.04257 R12 2.80406 0.00007 0.00000 -0.00023 -0.00023 2.80383 R13 2.65338 0.00000 0.00000 -0.00003 -0.00003 2.65335 R14 2.61083 0.00011 0.00000 0.00021 0.00021 2.61104 R15 2.04380 -0.00002 0.00000 0.00001 0.00001 2.04381 R16 4.19276 -0.00001 0.00000 -0.00074 -0.00074 4.19202 R17 2.69919 0.00008 0.00000 -0.00011 -0.00011 2.69907 R18 2.05290 -0.00000 0.00000 0.00001 0.00001 2.05291 R19 2.69095 -0.00000 0.00000 0.00006 0.00006 2.69102 R20 2.68990 0.00000 0.00000 0.00005 0.00005 2.68995 R21 2.59467 0.00001 0.00000 -0.00003 -0.00003 2.59464 R22 2.04826 -0.00000 0.00000 0.00000 0.00000 2.04827 R23 2.65283 -0.00002 0.00000 0.00004 0.00004 2.65288 R24 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04190 R25 2.65331 -0.00001 0.00000 0.00004 0.00004 2.65334 R26 2.68538 0.00001 0.00000 -0.00011 -0.00011 2.68527 R27 2.59601 0.00001 0.00000 -0.00004 -0.00004 2.59597 R28 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R29 2.04101 -0.00002 0.00000 0.00000 0.00000 2.04102 R30 2.35508 -0.00000 0.00000 0.00005 0.00005 2.35513 R31 2.35493 -0.00001 0.00000 0.00005 0.00005 2.35498 R32 4.39291 -0.00002 0.00000 0.00026 0.00026 4.39317 R33 2.61729 0.00000 0.00000 0.00001 0.00001 2.61729 R34 2.04624 0.00000 0.00000 -0.00002 -0.00002 2.04622 R35 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R36 1.82340 -0.00000 0.00000 0.00001 0.00001 1.82341 A1 1.84728 -0.00000 0.00000 -0.00001 -0.00001 1.84727 A2 1.94055 0.00000 0.00000 -0.00000 -0.00000 1.94055 A3 1.94045 0.00000 0.00000 -0.00001 -0.00001 1.94045 A4 1.91080 0.00000 0.00000 0.00001 0.00001 1.91080 A5 1.91069 -0.00000 0.00000 0.00000 0.00000 1.91069 A6 1.91286 -0.00000 0.00000 0.00001 0.00001 1.91287 A7 2.06498 -0.00000 0.00000 0.00001 0.00001 2.06498 A8 2.17511 0.00001 0.00000 -0.00001 -0.00001 2.17510 A9 2.02631 -0.00000 0.00000 0.00001 0.00001 2.02631 A10 2.08176 -0.00001 0.00000 0.00001 0.00001 2.08177 A11 2.09080 -0.00000 0.00000 -0.00005 -0.00005 2.09075 A12 2.11187 -0.00000 0.00000 0.00002 0.00002 2.11189 A13 2.08051 0.00000 0.00000 0.00003 0.00003 2.08054 A14 2.12617 0.00002 0.00000 0.00007 0.00007 2.12624 A15 2.09568 -0.00002 0.00000 -0.00009 -0.00009 2.09559 A16 2.06096 -0.00000 0.00000 0.00001 0.00001 2.06097 A17 2.12806 0.00011 0.00000 -0.00056 -0.00056 2.12750 A18 2.04822 -0.00003 0.00000 -0.00005 -0.00005 2.04817 A19 2.10076 -0.00008 0.00000 0.00057 0.00057 2.10133 A20 2.21215 0.00022 0.00000 0.00050 0.00050 2.21265 A21 1.98310 -0.00008 0.00000 -0.00022 -0.00022 1.98288 A22 1.72724 -0.00014 0.00000 -0.00047 -0.00047 1.72678 A23 2.00253 -0.00012 0.00000 -0.00031 -0.00031 2.00222 A24 1.89600 0.00003 0.00000 0.00002 0.00002 1.89602 A25 2.26708 0.00034 0.00000 0.00032 0.00032 2.26740 A26 2.01595 -0.00017 0.00000 -0.00024 -0.00024 2.01572 A27 1.99536 -0.00017 0.00000 -0.00015 -0.00015 1.99521 A28 2.07299 -0.00009 0.00000 -0.00001 -0.00001 2.07298 A29 2.17721 0.00011 0.00000 0.00005 0.00005 2.17725 A30 2.03201 -0.00003 0.00000 -0.00005 -0.00005 2.03196 A31 2.13412 0.00002 0.00000 0.00001 0.00001 2.13413 A32 2.06985 -0.00001 0.00000 -0.00001 -0.00001 2.06984 A33 2.07918 -0.00001 0.00000 0.00000 0.00000 2.07918 A34 2.08629 -0.00000 0.00000 0.00003 0.00003 2.08632 A35 2.10993 0.00000 0.00000 -0.00001 -0.00001 2.10992 A36 2.08696 0.00000 0.00000 -0.00002 -0.00002 2.08694 A37 2.09341 -0.00000 0.00000 -0.00004 -0.00004 2.09337 A38 2.09492 0.00000 0.00000 0.00002 0.00002 2.09494 A39 2.09479 0.00000 0.00000 0.00002 0.00002 2.09481 A40 2.09559 0.00000 0.00000 0.00001 0.00001 2.09560 A41 2.08272 0.00000 0.00000 -0.00001 -0.00001 2.08271 A42 2.10481 -0.00000 0.00000 -0.00001 -0.00001 2.10481 A43 2.12437 0.00001 0.00000 0.00003 0.00003 2.12440 A44 2.08448 -0.00000 0.00000 -0.00003 -0.00003 2.08445 A45 2.07416 -0.00001 0.00000 -0.00001 -0.00001 2.07415 A46 2.07860 -0.00000 0.00000 0.00001 0.00001 2.07861 A47 2.07901 -0.00001 0.00000 0.00002 0.00002 2.07903 A48 2.12558 0.00001 0.00000 -0.00004 -0.00004 2.12554 A49 2.12139 0.00002 0.00000 0.00001 0.00001 2.12140 A50 2.08510 -0.00001 0.00000 0.00004 0.00004 2.08515 A51 2.07659 -0.00001 0.00000 -0.00005 -0.00005 2.07654 A52 2.09788 0.00000 0.00000 0.00001 0.00001 2.09789 A53 2.07759 -0.00000 0.00000 -0.00001 -0.00001 2.07758 A54 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A55 1.59954 -0.00001 0.00000 0.00057 0.00057 1.60011 A56 1.57355 -0.00002 0.00000 0.00043 0.00043 1.57398 D1 3.14024 0.00002 0.00000 0.00155 0.00155 -3.14140 D2 -1.06949 0.00002 0.00000 0.00155 0.00155 -1.06795 D3 1.06697 0.00002 0.00000 0.00155 0.00155 1.06853 D4 -0.00147 -0.00001 0.00000 -0.00148 -0.00148 -0.00295 D5 3.13626 -0.00001 0.00000 -0.00136 -0.00136 3.13491 D6 3.14007 0.00001 0.00000 0.00029 0.00029 3.14036 D7 -0.00436 0.00000 0.00000 0.00025 0.00025 -0.00411 D8 0.00245 0.00000 0.00000 0.00016 0.00016 0.00261 D9 3.14121 -0.00000 0.00000 0.00012 0.00012 3.14133 D10 3.13874 -0.00001 0.00000 -0.00028 -0.00028 3.13846 D11 -0.01007 0.00000 0.00000 -0.00035 -0.00035 -0.01043 D12 -0.00649 -0.00000 0.00000 -0.00017 -0.00017 -0.00666 D13 3.12788 0.00001 0.00000 -0.00024 -0.00024 3.12764 D14 0.01058 0.00000 0.00000 0.00009 0.00009 0.01067 D15 3.12216 -0.00002 0.00000 -0.00012 -0.00012 3.12204 D16 -3.12822 0.00001 0.00000 0.00012 0.00012 -3.12810 D17 -0.01664 -0.00001 0.00000 -0.00008 -0.00008 -0.01672 D18 -3.04182 -0.00004 0.00000 0.00001 0.00001 -3.04181 D19 -0.01882 -0.00001 0.00000 -0.00031 -0.00031 -0.01913 D20 0.12921 -0.00002 0.00000 0.00021 0.00021 0.12942 D21 -3.13097 0.00001 0.00000 -0.00011 -0.00011 -3.13108 D22 -2.62580 -0.00001 0.00000 -0.00545 -0.00545 -2.63124 D23 0.97468 -0.00003 0.00000 -0.00525 -0.00525 0.96943 D24 -0.50646 0.00004 0.00000 -0.00555 -0.00555 -0.51201 D25 0.63789 -0.00005 0.00000 -0.00507 -0.00507 0.63282 D26 -2.04482 -0.00007 0.00000 -0.00488 -0.00488 -2.04969 D27 2.75722 0.00001 0.00000 -0.00517 -0.00517 2.75205 D28 0.01465 0.00001 0.00000 0.00030 0.00030 0.01496 D29 -3.11146 -0.00001 0.00000 0.00054 0.00054 -3.11093 D30 3.03960 0.00005 0.00000 -0.00009 -0.00009 3.03951 D31 -0.08651 0.00003 0.00000 0.00014 0.00014 -0.08637 D32 0.52674 -0.00003 0.00000 0.00157 0.00157 0.52831 D33 -2.72711 -0.00002 0.00000 0.00084 0.00084 -2.72627 D34 -3.07807 0.00000 0.00000 0.00140 0.00140 -3.07667 D35 -0.04874 0.00002 0.00000 0.00067 0.00067 -0.04807 D36 -1.51862 -0.00003 0.00000 0.00185 0.00185 -1.51678 D37 1.51071 -0.00002 0.00000 0.00112 0.00112 1.51183 D38 -2.79363 -0.00008 0.00000 -0.00029 -0.00029 -2.79392 D39 -0.45808 0.00012 0.00000 0.00003 0.00003 -0.45805 D40 -3.02880 0.00004 0.00000 -0.00040 -0.00040 -3.02919 D41 0.16206 0.00008 0.00000 -0.00022 -0.00022 0.16184 D42 0.22399 0.00003 0.00000 0.00033 0.00033 0.22432 D43 -2.86834 0.00007 0.00000 0.00051 0.00051 -2.86783 D44 -3.13067 0.00007 0.00000 0.00004 0.00004 -3.13063 D45 0.01984 0.00006 0.00000 -0.00001 -0.00001 0.01982 D46 -0.03428 0.00003 0.00000 -0.00012 -0.00012 -0.03440 D47 3.11623 0.00003 0.00000 -0.00018 -0.00018 3.11605 D48 3.12223 -0.00008 0.00000 -0.00011 -0.00011 3.12212 D49 0.00104 -0.00004 0.00000 -0.00019 -0.00019 0.00085 D50 0.02886 -0.00004 0.00000 0.00006 0.00006 0.02892 D51 -3.09233 -0.00000 0.00000 -0.00002 -0.00002 -3.09235 D52 0.01358 -0.00001 0.00000 0.00009 0.00009 0.01367 D53 -3.12819 -0.00001 0.00000 0.00002 0.00002 -3.12817 D54 -3.13697 -0.00000 0.00000 0.00014 0.00014 -3.13683 D55 0.00445 -0.00000 0.00000 0.00007 0.00007 0.00452 D56 0.01393 -0.00002 0.00000 0.00001 0.00001 0.01395 D57 -3.13926 -0.00003 0.00000 0.00003 0.00003 -3.13923 D58 -3.12748 -0.00002 0.00000 0.00008 0.00008 -3.12740 D59 0.00251 -0.00004 0.00000 0.00010 0.00010 0.00261 D60 -0.01911 0.00001 0.00000 -0.00007 -0.00007 -0.01918 D61 3.11033 -0.00000 0.00000 -0.00013 -0.00013 3.11021 D62 3.13408 0.00003 0.00000 -0.00009 -0.00009 3.13399 D63 -0.01966 0.00002 0.00000 -0.00014 -0.00014 -0.01980 D64 -0.00453 -0.00000 0.00000 0.00049 0.00049 -0.00405 D65 3.13639 0.00000 0.00000 0.00050 0.00050 3.13689 D66 3.12545 -0.00002 0.00000 0.00051 0.00051 3.12595 D67 -0.01681 -0.00002 0.00000 0.00052 0.00052 -0.01629 D68 -0.00314 0.00001 0.00000 0.00003 0.00003 -0.00310 D69 3.11817 -0.00002 0.00000 0.00011 0.00011 3.11828 D70 -3.13242 0.00003 0.00000 0.00009 0.00009 -3.13234 D71 -0.01112 -0.00000 0.00000 0.00017 0.00017 -0.01095 D72 1.62794 0.00000 0.00000 0.00041 0.00041 1.62834 D73 -0.00229 -0.00000 0.00000 -0.00007 -0.00007 -0.00236 D74 -3.13654 -0.00001 0.00000 0.00000 0.00000 -3.13654 D75 3.12390 0.00001 0.00000 -0.00030 -0.00030 3.12360 D76 -0.01034 0.00001 0.00000 -0.00023 -0.00023 -0.01058 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.017923 0.001800 NO RMS Displacement 0.004466 0.001200 NO Predicted change in Energy=-3.847518D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161462 0.290933 0.990157 2 8 0 -0.238150 -0.708396 1.422436 3 6 0 0.959805 -0.303928 1.937114 4 6 0 1.356372 1.027703 2.071271 5 6 0 2.603934 1.326850 2.612581 6 6 0 3.489264 0.326095 3.020067 7 6 0 4.764428 0.640863 3.710217 8 6 0 5.931303 -0.097957 3.669546 9 6 0 6.454438 -0.928454 2.631947 10 6 0 7.623340 -1.698411 2.894016 11 6 0 8.194248 -2.510584 1.945524 12 6 0 7.626583 -2.582513 0.663591 13 6 0 6.492882 -1.813761 0.355040 14 6 0 5.925549 -1.008846 1.312838 15 1 0 5.067090 -0.409396 1.047814 16 1 0 6.081416 -1.854449 -0.643401 17 7 0 8.207134 -3.421837 -0.325189 18 8 0 9.223134 -4.083860 -0.037632 19 8 0 7.686315 -3.476614 -1.456015 20 1 0 9.074467 -3.094730 2.172510 21 1 0 8.069697 -1.644491 3.880265 22 1 0 6.602741 0.041726 4.512057 23 1 0 4.637779 1.237457 4.603389 24 6 0 3.064172 -1.005302 2.885342 25 6 0 1.824704 -1.319937 2.353383 26 1 0 1.507652 -2.351712 2.259557 27 1 0 3.711572 -1.807368 3.217070 28 1 0 2.922965 2.355712 2.701812 29 1 0 0.709693 1.835543 1.758242 30 1 0 -2.031729 -0.247883 0.623137 31 1 0 -1.457154 0.940059 1.818100 32 1 0 -0.739999 0.895225 0.183046 33 8 0 5.156016 2.633979 2.818537 34 1 0 6.092128 2.583773 3.047052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427597 0.000000 3 C 2.397992 1.365131 0.000000 4 C 2.837451 2.444898 1.395888 0.000000 5 C 4.228900 3.692711 2.412230 1.392449 0.000000 6 C 5.074547 4.185237 2.822743 2.437559 1.396913 7 C 6.529729 5.663941 4.302520 3.801399 2.518555 8 C 7.591949 6.594262 5.268732 4.975097 3.770761 9 C 7.885703 6.804562 5.573492 5.489187 4.462415 10 C 9.206244 8.059075 6.874805 6.883567 5.867354 11 C 9.812775 8.638682 7.563502 7.700119 6.813405 12 C 9.251653 8.120479 7.159590 7.370940 6.656477 13 C 7.963799 6.904198 5.949579 6.115807 5.484874 14 C 7.212440 6.171991 5.054230 5.059657 4.263559 15 H 6.268066 5.326848 4.203780 4.108788 3.395612 16 H 7.728549 6.746705 5.940881 6.164599 5.728435 17 N 10.162942 9.041005 8.207506 8.513188 7.910523 18 O 11.315255 10.150933 9.298930 9.615689 8.950599 19 O 9.922768 8.873874 8.174668 8.532221 8.090571 20 H 10.845964 9.642719 8.584388 8.750639 7.849321 21 H 9.864730 8.714213 7.491563 7.448611 6.349052 22 H 8.529287 7.543621 6.212289 5.869751 4.609774 23 H 6.898011 6.138362 4.797122 4.150090 2.847426 24 C 4.809152 3.624028 2.412348 2.777122 2.392730 25 C 3.656566 2.344356 1.397714 2.410464 2.771258 26 H 3.964735 2.539504 2.144184 3.388036 3.854645 27 H 5.753997 4.475349 3.386863 3.859722 3.378698 28 H 4.886269 4.584562 3.392999 2.148349 1.080879 29 H 2.544994 2.735471 2.161455 1.081104 2.139348 30 H 1.087378 2.016899 3.267867 3.899159 5.284604 31 H 1.092835 2.088044 2.720912 2.826253 4.156109 32 H 1.092807 2.087951 2.721039 2.824485 4.155818 33 O 6.981645 6.497507 5.197729 4.192353 2.874740 34 H 7.880514 7.317798 5.992622 5.079457 3.733111 6 7 8 9 10 6 C 0.000000 7 C 1.483722 0.000000 8 C 2.562265 1.381704 0.000000 9 C 3.242959 2.545889 1.428288 0.000000 10 C 4.604899 3.783088 2.454768 1.424025 0.000000 11 C 5.598059 4.980906 3.730140 2.449745 1.373026 12 C 5.579461 5.278637 4.252383 2.825643 2.399260 13 C 4.550063 4.502215 3.774296 2.443267 2.781662 14 C 3.260703 3.133235 2.526623 1.423458 2.420355 15 H 2.630639 2.878026 2.778010 2.168785 3.406528 16 H 4.989491 5.187969 4.659326 3.424108 3.862020 17 N 6.891737 6.681486 5.673226 4.246593 3.697878 18 O 7.853310 7.499961 6.361347 4.974828 4.104177 19 O 7.218805 7.223640 6.384886 4.972129 4.699866 20 H 6.604157 5.907252 4.593609 3.430508 2.139170 21 H 5.059992 4.022009 2.647432 2.163347 1.083895 22 H 3.464194 2.093157 1.086353 2.120862 2.586069 23 H 2.157910 1.081537 2.080529 3.446448 4.522704 24 C 1.404092 2.506222 3.107844 3.400590 4.611560 25 C 2.434061 3.785197 4.482152 4.654599 5.836070 26 H 3.416989 4.654730 5.161025 5.160914 6.183121 27 H 2.154042 2.710265 2.837962 2.939077 3.926597 28 H 2.131039 2.710826 4.000888 4.823062 6.210184 29 H 3.405385 4.656001 5.886996 6.434682 7.847122 30 H 6.046163 7.517160 8.527190 8.747201 10.024035 31 H 5.127253 6.509816 7.687303 8.169882 9.517063 32 H 5.124379 6.542503 7.592652 7.815550 9.166337 33 O 2.853946 2.218321 2.964585 3.796267 4.986280 34 H 3.445684 2.444887 2.757723 3.555182 4.550289 11 12 13 14 15 11 C 0.000000 12 C 1.403841 0.000000 13 C 2.431019 1.404088 0.000000 14 C 2.793296 2.406546 1.373729 0.000000 15 H 3.872982 3.379507 2.117796 1.080060 0.000000 16 H 3.405452 2.150778 1.080668 2.136870 2.444841 17 N 2.446771 1.420982 2.446892 3.702876 4.562874 18 O 2.732528 2.301028 3.572368 4.706755 5.652661 19 O 3.572349 2.301241 2.732999 4.105694 4.747349 20 H 1.080525 2.153038 3.407149 3.873710 4.953285 21 H 2.123406 3.379827 3.865516 3.404863 4.308583 22 H 3.954020 4.769232 4.553646 3.434718 3.816112 23 H 5.810382 6.248771 5.549758 4.187118 3.941896 24 C 5.428334 5.314072 4.337290 3.265006 2.782678 25 C 6.492695 6.173435 5.101875 4.242222 3.612017 26 H 6.695852 6.327851 5.363683 4.713532 4.232082 27 H 4.712295 4.737976 3.990857 3.027447 2.915035 28 H 7.213823 7.117895 5.969602 4.718581 3.870246 29 H 8.656931 8.280148 6.980807 5.957692 4.952915 30 H 10.556474 9.936555 8.671381 8.023281 7.113345 31 H 10.250500 9.810998 8.539739 7.652309 6.706723 32 H 9.722480 9.073327 7.725460 7.023635 6.014328 33 O 6.038173 6.161110 5.257225 4.016152 3.522144 34 H 5.620030 5.892873 5.171637 3.992762 3.742554 16 17 18 19 20 16 H 0.000000 17 N 2.660196 0.000000 18 O 3.899694 1.246282 0.000000 19 O 2.422284 1.246202 2.177698 0.000000 20 H 4.292553 2.664164 2.425945 3.903716 0.000000 21 H 4.945796 4.567679 4.757190 5.655046 2.455439 22 H 5.517790 6.161923 6.677318 7.012184 4.628203 23 H 6.258816 7.664216 8.419083 8.260291 6.660422 24 C 4.719835 6.526654 7.480247 6.805804 6.402928 25 C 5.233165 7.233820 8.251847 7.315822 7.466035 26 H 5.440014 7.260106 8.234444 7.297038 7.603706 27 H 4.530079 5.946780 6.793586 6.357883 5.613292 28 H 6.236323 8.394358 9.416197 8.601921 8.235803 29 H 6.945455 9.391078 10.523458 9.339363 9.718470 30 H 8.367097 10.761396 11.908958 10.449304 11.569473 31 H 8.408228 10.817499 11.947889 10.669107 11.283624 32 H 7.401042 9.947186 11.140197 9.633393 10.779677 33 O 5.743463 7.474305 8.356345 7.874868 6.970632 34 H 5.772120 7.205041 7.985975 7.716691 6.473373 21 22 23 24 25 21 H 0.000000 22 H 2.322595 0.000000 23 H 4.539449 2.301997 0.000000 24 C 5.143318 4.032857 3.233867 0.000000 25 C 6.437131 5.416977 4.417713 1.385012 0.000000 26 H 6.796124 6.063187 5.307860 2.151089 1.083460 27 H 4.411305 3.668106 3.471412 1.082811 2.131623 28 H 6.624140 4.708744 2.794114 3.368982 3.852010 29 H 8.413280 6.747540 4.886965 3.858022 3.399191 30 H 10.705056 9.474262 7.907653 5.626675 4.360634 31 H 10.084311 8.545544 6.707793 5.036450 4.020535 32 H 9.885865 8.566482 6.969723 5.038464 4.024301 33 O 5.284138 3.417719 2.324767 4.198172 5.191095 34 H 4.741649 2.978081 2.519898 4.698524 5.825036 26 27 28 29 30 26 H 0.000000 27 H 2.463820 0.000000 28 H 4.935438 4.268329 0.000000 29 H 4.291988 4.940674 2.461600 0.000000 30 H 4.430709 6.491995 5.970644 3.625538 0.000000 31 H 4.452046 6.018405 4.687266 2.345357 1.780247 32 H 4.461662 6.027088 4.679157 2.338171 1.780153 33 O 6.203236 4.687304 2.253348 4.640206 8.049136 34 H 6.782078 4.997807 3.196060 5.584934 8.938160 31 32 33 34 31 H 0.000000 32 H 1.785980 0.000000 33 O 6.899584 6.688204 0.000000 34 H 7.823284 7.598136 0.964907 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.601140 -2.212697 0.400642 2 8 0 4.449180 -2.147597 -0.440062 3 6 0 3.634088 -1.057253 -0.338290 4 6 0 3.842043 0.009445 0.537731 5 6 0 2.944804 1.074112 0.556707 6 6 0 1.821741 1.105861 -0.273405 7 6 0 0.933438 2.292093 -0.345542 8 6 0 -0.418269 2.297113 -0.631844 9 6 0 -1.413509 1.305873 -0.373104 10 6 0 -2.723998 1.497402 -0.896347 11 6 0 -3.738255 0.597343 -0.680994 12 6 0 -3.494326 -0.548054 0.093173 13 6 0 -2.224403 -0.757170 0.654446 14 6 0 -1.214575 0.146235 0.428081 15 1 0 -0.251721 -0.022757 0.887302 16 1 0 -2.055688 -1.627229 1.272811 17 7 0 -4.535607 -1.487910 0.320323 18 8 0 -5.660770 -1.276631 -0.172207 19 8 0 -4.298945 -2.501311 1.005910 20 1 0 -4.721403 0.758958 -1.099125 21 1 0 -2.920861 2.381727 -1.491361 22 1 0 -0.808507 3.229718 -1.029495 23 1 0 1.452323 3.207195 -0.596676 24 6 0 1.639331 0.027116 -1.153466 25 6 0 2.524774 -1.037323 -1.188366 26 1 0 2.374271 -1.861031 -1.875928 27 1 0 0.795872 0.030312 -1.832471 28 1 0 3.091511 1.893756 1.245881 29 1 0 4.690628 0.022708 1.207444 30 1 0 6.095448 -3.149506 0.154800 31 1 0 6.280731 -1.379627 0.204585 32 1 0 5.319653 -2.215441 1.456571 33 8 0 1.224902 3.066557 1.712662 34 1 0 0.407917 3.577873 1.666441 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5525140 0.1547813 0.1312775 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1419.1329414850 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.01D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.32D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000238 -0.000005 -0.000018 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= 20877132. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 498. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1606 1323. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 498. Iteration 1 A^-1*A deviation from orthogonality is 1.20D-14 for 1831 1805. Error on total polarization charges = 0.02540 SCF Done: E(RB3LYP) = -935.941708653 A.U. after 12 cycles NFock= 12 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 -0.000001614 -0.000000822 0.000013277 2 8 0.000008444 -0.000002661 -0.000034730 3 6 0.000000960 0.000004400 0.000017809 4 6 0.000006688 0.000000868 -0.000034390 5 6 -0.000014336 -0.000038483 0.000015386 6 6 -0.000161998 0.000251806 0.000133257 7 6 0.000045759 -0.000221606 -0.000005402 8 6 0.000101507 0.000160994 -0.000086697 9 6 -0.000017211 -0.000154630 0.000064627 10 6 -0.000021936 0.000002593 0.000008160 11 6 0.000038208 0.000036917 -0.000030733 12 6 -0.000045760 -0.000032091 0.000038213 13 6 0.000029161 0.000019112 -0.000019763 14 6 0.000026161 -0.000027457 -0.000001559 15 1 0.000006213 -0.000014839 0.000002230 16 1 0.000002404 0.000004425 -0.000001569 17 7 0.000044074 0.000032555 -0.000033884 18 8 0.000003244 0.000011548 -0.000004382 19 8 -0.000005264 -0.000001856 0.000006634 20 1 -0.000017058 -0.000021976 0.000007218 21 1 -0.000031652 -0.000044771 0.000016003 22 1 0.000022923 0.000047608 -0.000027444 23 1 0.000028571 0.000026480 -0.000041712 24 6 0.000014359 -0.000002793 -0.000007546 25 6 -0.000001570 0.000006346 -0.000011100 26 1 0.000003098 -0.000000321 -0.000012350 27 1 0.000001534 0.000000265 -0.000002009 28 1 -0.000004324 -0.000024897 -0.000020884 29 1 -0.000003819 0.000000408 0.000006904 30 1 -0.000001876 0.000002806 0.000002944 31 1 0.000004777 0.000005927 -0.000001386 32 1 -0.000002253 -0.000000181 -0.000004398 33 8 -0.000059324 -0.000004328 0.000058957 34 1 0.000001911 -0.000021344 -0.000009680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251806 RMS 0.000051702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307461 RMS 0.000046133 Search for a saddle point. Step number 85 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 27 35 36 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 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 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01508 0.00095 0.00180 0.00353 0.00514 Eigenvalues --- 0.00685 0.01273 0.01464 0.01530 0.01733 Eigenvalues --- 0.01752 0.01802 0.01848 0.02005 0.02039 Eigenvalues --- 0.02108 0.02264 0.02321 0.02403 0.02424 Eigenvalues --- 0.02540 0.02572 0.02708 0.02802 0.02902 Eigenvalues --- 0.03063 0.03110 0.03700 0.04143 0.05780 Eigenvalues --- 0.08520 0.08557 0.09749 0.10853 0.10905 Eigenvalues --- 0.10989 0.11247 0.11263 0.11562 0.11795 Eigenvalues --- 0.12421 0.12519 0.12595 0.12764 0.14613 Eigenvalues --- 0.17343 0.17559 0.17602 0.18272 0.18440 Eigenvalues --- 0.18990 0.19160 0.19765 0.20012 0.21882 Eigenvalues --- 0.21976 0.23264 0.24867 0.25360 0.27255 Eigenvalues --- 0.27999 0.31628 0.32106 0.32441 0.32882 Eigenvalues --- 0.33069 0.33821 0.34173 0.34731 0.35150 Eigenvalues --- 0.35340 0.35489 0.35523 0.35594 0.35867 Eigenvalues --- 0.36141 0.36520 0.36537 0.37174 0.38704 Eigenvalues --- 0.39305 0.40356 0.40760 0.42820 0.43689 Eigenvalues --- 0.43841 0.44312 0.45634 0.46118 0.48494 Eigenvalues --- 0.48565 0.51840 0.51878 0.52132 0.64429 Eigenvalues --- 1.15614 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D32 D36 1 0.80791 0.24533 -0.20586 -0.16999 -0.16584 D26 D33 D37 D35 D41 1 -0.16460 -0.13290 -0.12875 0.12457 0.11908 RFO step: Lambda0=1.424348316D-08 Lambda=-9.01663382D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00514045 RMS(Int)= 0.00000663 Iteration 2 RMS(Cart)= 0.00001016 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 2.69777 -0.00000 0.00000 0.00002 0.00002 2.69778 R2 2.05485 0.00000 0.00000 -0.00000 -0.00000 2.05484 R3 2.06516 0.00000 0.00000 -0.00001 -0.00001 2.06515 R4 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R5 2.57972 0.00000 0.00000 -0.00004 -0.00004 2.57969 R6 2.63785 -0.00001 0.00000 0.00006 0.00006 2.63790 R7 2.64130 -0.00001 0.00000 -0.00002 -0.00002 2.64128 R8 2.63135 0.00001 0.00000 -0.00011 -0.00011 2.63124 R9 2.04299 0.00000 0.00000 -0.00001 -0.00001 2.04298 R10 2.63978 -0.00001 0.00000 0.00010 0.00010 2.63989 R11 2.04257 -0.00003 0.00000 0.00004 0.00004 2.04261 R12 2.80383 0.00006 0.00000 -0.00020 -0.00020 2.80363 R13 2.65335 0.00000 0.00000 -0.00005 -0.00005 2.65330 R14 2.61104 0.00011 0.00000 0.00023 0.00023 2.61127 R15 2.04381 -0.00001 0.00000 -0.00002 -0.00002 2.04379 R16 4.19202 -0.00002 0.00000 -0.00137 -0.00137 4.19065 R17 2.69907 0.00007 0.00000 -0.00011 -0.00011 2.69896 R18 2.05291 -0.00000 0.00000 0.00000 0.00000 2.05292 R19 2.69102 -0.00000 0.00000 0.00006 0.00006 2.69107 R20 2.68995 0.00000 0.00000 0.00002 0.00002 2.68997 R21 2.59464 0.00001 0.00000 -0.00003 -0.00003 2.59461 R22 2.04827 -0.00000 0.00000 0.00000 0.00000 2.04827 R23 2.65288 -0.00002 0.00000 0.00005 0.00005 2.65293 R24 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 R25 2.65334 -0.00001 0.00000 0.00004 0.00004 2.65338 R26 2.68527 0.00001 0.00000 -0.00011 -0.00011 2.68515 R27 2.59597 0.00001 0.00000 -0.00003 -0.00003 2.59594 R28 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R29 2.04102 -0.00001 0.00000 0.00002 0.00002 2.04104 R30 2.35513 -0.00000 0.00000 0.00006 0.00006 2.35519 R31 2.35498 -0.00001 0.00000 0.00006 0.00006 2.35504 R32 4.39317 -0.00003 0.00000 -0.00066 -0.00066 4.39251 R33 2.61729 0.00000 0.00000 0.00002 0.00002 2.61731 R34 2.04622 0.00000 0.00000 -0.00003 -0.00003 2.04619 R35 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R36 1.82341 -0.00000 0.00000 0.00001 0.00001 1.82342 A1 1.84727 0.00000 0.00000 -0.00001 -0.00001 1.84726 A2 1.94055 0.00000 0.00000 -0.00001 -0.00001 1.94054 A3 1.94045 0.00000 0.00000 -0.00001 -0.00001 1.94044 A4 1.91080 0.00000 0.00000 0.00001 0.00001 1.91081 A5 1.91069 -0.00000 0.00000 0.00000 0.00000 1.91069 A6 1.91287 -0.00000 0.00000 0.00001 0.00001 1.91288 A7 2.06498 -0.00000 0.00000 0.00000 0.00000 2.06499 A8 2.17510 0.00000 0.00000 -0.00003 -0.00003 2.17507 A9 2.02631 0.00000 0.00000 0.00002 0.00002 2.02634 A10 2.08177 -0.00001 0.00000 0.00001 0.00001 2.08177 A11 2.09075 -0.00000 0.00000 -0.00006 -0.00006 2.09069 A12 2.11189 -0.00000 0.00000 0.00001 0.00001 2.11190 A13 2.08054 0.00000 0.00000 0.00005 0.00005 2.08059 A14 2.12624 0.00002 0.00000 0.00010 0.00010 2.12634 A15 2.09559 -0.00002 0.00000 -0.00012 -0.00012 2.09547 A16 2.06097 -0.00000 0.00000 0.00002 0.00002 2.06099 A17 2.12750 0.00010 0.00000 -0.00059 -0.00059 2.12691 A18 2.04817 -0.00003 0.00000 -0.00008 -0.00008 2.04809 A19 2.10133 -0.00007 0.00000 0.00064 0.00064 2.10197 A20 2.21265 0.00021 0.00000 0.00045 0.00045 2.21310 A21 1.98288 -0.00007 0.00000 -0.00027 -0.00027 1.98261 A22 1.72678 -0.00014 0.00000 -0.00049 -0.00049 1.72629 A23 2.00222 -0.00011 0.00000 -0.00024 -0.00024 2.00198 A24 1.89602 0.00004 0.00000 0.00025 0.00025 1.89627 A25 2.26740 0.00031 0.00000 0.00024 0.00024 2.26764 A26 2.01572 -0.00015 0.00000 -0.00017 -0.00017 2.01554 A27 1.99521 -0.00015 0.00000 -0.00007 -0.00007 1.99514 A28 2.07298 -0.00008 0.00000 0.00006 0.00006 2.07305 A29 2.17725 0.00010 0.00000 -0.00003 -0.00003 2.17722 A30 2.03196 -0.00003 0.00000 -0.00004 -0.00004 2.03192 A31 2.13413 0.00002 0.00000 -0.00000 -0.00000 2.13413 A32 2.06984 -0.00001 0.00000 -0.00000 -0.00000 2.06984 A33 2.07918 -0.00001 0.00000 0.00001 0.00001 2.07919 A34 2.08632 -0.00000 0.00000 0.00003 0.00003 2.08635 A35 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10991 A36 2.08694 0.00000 0.00000 -0.00002 -0.00002 2.08692 A37 2.09337 -0.00000 0.00000 -0.00004 -0.00004 2.09333 A38 2.09494 0.00000 0.00000 0.00001 0.00001 2.09496 A39 2.09481 -0.00000 0.00000 0.00003 0.00003 2.09484 A40 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A41 2.08271 0.00000 0.00000 -0.00001 -0.00001 2.08270 A42 2.10481 -0.00000 0.00000 0.00001 0.00001 2.10481 A43 2.12440 0.00001 0.00000 0.00004 0.00004 2.12445 A44 2.08445 -0.00000 0.00000 -0.00006 -0.00006 2.08439 A45 2.07415 -0.00001 0.00000 0.00002 0.00002 2.07417 A46 2.07861 0.00000 0.00000 0.00001 0.00001 2.07863 A47 2.07903 -0.00000 0.00000 0.00003 0.00003 2.07906 A48 2.12554 0.00000 0.00000 -0.00004 -0.00004 2.12550 A49 2.12140 0.00001 0.00000 0.00001 0.00001 2.12141 A50 2.08515 -0.00001 0.00000 0.00005 0.00005 2.08520 A51 2.07654 -0.00000 0.00000 -0.00007 -0.00007 2.07647 A52 2.09789 0.00000 0.00000 0.00002 0.00002 2.09791 A53 2.07758 -0.00000 0.00000 -0.00002 -0.00002 2.07756 A54 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A55 1.60011 -0.00001 0.00000 0.00076 0.00076 1.60087 A56 1.57398 -0.00001 0.00000 0.00090 0.00090 1.57489 D1 -3.14140 0.00001 0.00000 0.00190 0.00190 -3.13950 D2 -1.06795 0.00001 0.00000 0.00190 0.00190 -1.06605 D3 1.06853 0.00001 0.00000 0.00190 0.00190 1.07043 D4 -0.00295 -0.00001 0.00000 -0.00178 -0.00178 -0.00473 D5 3.13491 -0.00000 0.00000 -0.00167 -0.00167 3.13324 D6 3.14036 0.00000 0.00000 0.00023 0.00023 3.14059 D7 -0.00411 0.00000 0.00000 0.00026 0.00026 -0.00386 D8 0.00261 -0.00000 0.00000 0.00012 0.00012 0.00273 D9 3.14133 -0.00000 0.00000 0.00014 0.00014 3.14147 D10 3.13846 -0.00000 0.00000 -0.00025 -0.00025 3.13821 D11 -0.01043 0.00000 0.00000 -0.00035 -0.00035 -0.01077 D12 -0.00666 0.00000 0.00000 -0.00014 -0.00014 -0.00680 D13 3.12764 0.00001 0.00000 -0.00024 -0.00024 3.12740 D14 0.01067 0.00000 0.00000 0.00013 0.00013 0.01080 D15 3.12204 -0.00002 0.00000 -0.00009 -0.00009 3.12195 D16 -3.12810 0.00000 0.00000 0.00011 0.00011 -3.12799 D17 -0.01672 -0.00002 0.00000 -0.00011 -0.00011 -0.01683 D18 -3.04181 -0.00004 0.00000 -0.00012 -0.00012 -3.04193 D19 -0.01913 -0.00000 0.00000 -0.00034 -0.00034 -0.01947 D20 0.12942 -0.00002 0.00000 0.00010 0.00010 0.12952 D21 -3.13108 0.00002 0.00000 -0.00013 -0.00013 -3.13121 D22 -2.63124 0.00000 0.00000 -0.00601 -0.00601 -2.63726 D23 0.96943 -0.00002 0.00000 -0.00578 -0.00578 0.96365 D24 -0.51201 0.00005 0.00000 -0.00585 -0.00585 -0.51787 D25 0.63282 -0.00003 0.00000 -0.00573 -0.00573 0.62708 D26 -2.04969 -0.00006 0.00000 -0.00550 -0.00550 -2.05519 D27 2.75205 0.00001 0.00000 -0.00557 -0.00557 2.74647 D28 0.01496 0.00000 0.00000 0.00032 0.00032 0.01527 D29 -3.11093 -0.00001 0.00000 0.00059 0.00059 -3.11034 D30 3.03951 0.00005 0.00000 0.00001 0.00001 3.03952 D31 -0.08637 0.00003 0.00000 0.00028 0.00028 -0.08609 D32 0.52831 -0.00003 0.00000 0.00100 0.00100 0.52931 D33 -2.72627 -0.00002 0.00000 0.00091 0.00091 -2.72536 D34 -3.07667 -0.00000 0.00000 0.00076 0.00076 -3.07592 D35 -0.04807 0.00001 0.00000 0.00067 0.00067 -0.04741 D36 -1.51678 -0.00002 0.00000 0.00112 0.00112 -1.51565 D37 1.51183 -0.00001 0.00000 0.00104 0.00104 1.51286 D38 -2.79392 -0.00007 0.00000 0.00031 0.00031 -2.79361 D39 -0.45805 0.00011 0.00000 0.00067 0.00067 -0.45738 D40 -3.02919 0.00004 0.00000 0.00173 0.00173 -3.02746 D41 0.16184 0.00008 0.00000 0.00208 0.00208 0.16392 D42 0.22432 0.00003 0.00000 0.00182 0.00182 0.22614 D43 -2.86783 0.00007 0.00000 0.00217 0.00217 -2.86566 D44 -3.13063 0.00007 0.00000 -0.00002 -0.00002 -3.13065 D45 0.01982 0.00006 0.00000 0.00009 0.00009 0.01991 D46 -0.03440 0.00003 0.00000 -0.00034 -0.00034 -0.03474 D47 3.11605 0.00003 0.00000 -0.00024 -0.00024 3.11582 D48 3.12212 -0.00008 0.00000 -0.00017 -0.00017 3.12195 D49 0.00085 -0.00004 0.00000 -0.00011 -0.00011 0.00074 D50 0.02892 -0.00004 0.00000 0.00017 0.00017 0.02909 D51 -3.09235 -0.00000 0.00000 0.00023 0.00023 -3.09212 D52 0.01367 -0.00001 0.00000 0.00024 0.00024 0.01391 D53 -3.12817 -0.00001 0.00000 0.00018 0.00018 -3.12799 D54 -3.13683 -0.00000 0.00000 0.00014 0.00014 -3.13669 D55 0.00452 -0.00000 0.00000 0.00008 0.00008 0.00459 D56 0.01395 -0.00002 0.00000 0.00004 0.00004 0.01398 D57 -3.13923 -0.00004 0.00000 -0.00001 -0.00001 -3.13924 D58 -3.12740 -0.00002 0.00000 0.00010 0.00010 -3.12730 D59 0.00261 -0.00004 0.00000 0.00005 0.00005 0.00265 D60 -0.01918 0.00002 0.00000 -0.00021 -0.00021 -0.01939 D61 3.11021 -0.00000 0.00000 -0.00026 -0.00026 3.10994 D62 3.13399 0.00003 0.00000 -0.00015 -0.00015 3.13384 D63 -0.01980 0.00002 0.00000 -0.00021 -0.00021 -0.02002 D64 -0.00405 -0.00000 0.00000 0.00112 0.00112 -0.00292 D65 3.13689 -0.00000 0.00000 0.00112 0.00112 3.13801 D66 3.12595 -0.00002 0.00000 0.00107 0.00107 3.12702 D67 -0.01629 -0.00002 0.00000 0.00106 0.00106 -0.01523 D68 -0.00310 0.00001 0.00000 0.00010 0.00010 -0.00301 D69 3.11828 -0.00002 0.00000 0.00004 0.00004 3.11832 D70 -3.13234 0.00003 0.00000 0.00015 0.00015 -3.13218 D71 -0.01095 -0.00001 0.00000 0.00009 0.00009 -0.01086 D72 1.62834 -0.00000 0.00000 -0.00010 -0.00010 1.62825 D73 -0.00236 -0.00000 0.00000 -0.00008 -0.00008 -0.00245 D74 -3.13654 -0.00001 0.00000 0.00002 0.00002 -3.13652 D75 3.12360 0.00001 0.00000 -0.00035 -0.00035 3.12324 D76 -0.01058 0.00001 0.00000 -0.00025 -0.00025 -0.01083 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.020293 0.001800 NO RMS Displacement 0.005141 0.001200 NO Predicted change in Energy=-4.437065D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165026 0.291858 0.995102 2 8 0 -0.238657 -0.707666 1.420365 3 6 0 0.959110 -0.303225 1.935449 4 6 0 1.353508 1.028573 2.074562 5 6 0 2.601180 1.327610 2.615535 6 6 0 3.488905 0.326754 3.017721 7 6 0 4.764155 0.641821 3.707348 8 6 0 5.931061 -0.097245 3.667979 9 6 0 6.455083 -0.928495 2.631511 10 6 0 7.622501 -1.699992 2.895825 11 6 0 8.194088 -2.512989 1.948473 12 6 0 7.628904 -2.584078 0.665366 13 6 0 6.496982 -1.813579 0.354553 14 6 0 5.928833 -1.008000 1.311283 15 1 0 5.071796 -0.407244 1.044579 16 1 0 6.087603 -1.853447 -0.644779 17 7 0 8.210185 -3.424209 -0.322213 18 8 0 9.223941 -4.088678 -0.032257 19 8 0 7.692287 -3.477313 -1.454494 20 1 0 9.073011 -3.098404 2.177204 21 1 0 8.067034 -1.646653 3.882931 22 1 0 6.601825 0.043058 4.510926 23 1 0 4.637515 1.239462 4.599810 24 6 0 3.065842 -1.004781 2.878308 25 6 0 1.826242 -1.319394 2.346618 26 1 0 1.510779 -2.351319 2.249164 27 1 0 3.714803 -1.807087 3.206331 28 1 0 2.918493 2.356697 2.708478 29 1 0 0.705025 1.836551 1.765663 30 1 0 -2.035364 -0.246946 0.628234 31 1 0 -1.459504 0.936820 1.826718 32 1 0 -0.746980 0.900427 0.189427 33 8 0 5.155407 2.632988 2.812974 34 1 0 6.091758 2.583619 3.040727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427605 0.000000 3 C 2.397985 1.365112 0.000000 4 C 2.837429 2.444890 1.395918 0.000000 5 C 4.228818 3.692622 2.412164 1.392394 0.000000 6 C 5.074573 4.185247 2.822773 2.437625 1.396968 7 C 6.529468 5.663880 4.302453 3.801062 2.518098 8 C 7.592768 6.594680 5.269192 4.975985 3.771731 9 C 7.888800 6.806012 5.575050 5.492392 4.465740 10 C 9.208738 8.059746 6.875613 6.886204 5.870144 11 C 9.816776 8.639981 7.564927 7.704030 6.817315 12 C 9.258129 8.123391 7.162511 7.376834 6.662017 13 C 7.971797 6.908534 5.953858 6.123037 5.491482 14 C 7.218894 6.175761 5.058106 5.065947 4.269592 15 H 6.276077 5.332203 4.209353 4.116807 3.403169 16 H 7.739003 6.752718 5.946613 6.173532 5.736193 17 N 10.170500 9.044287 8.210705 8.519731 7.916507 18 O 11.321449 10.152936 9.301019 9.621260 8.955888 19 O 9.932732 8.878943 8.179378 8.540337 8.097640 20 H 10.849362 9.643422 8.585270 8.754038 7.852791 21 H 9.865512 8.713807 7.491332 7.449728 6.350440 22 H 8.529180 7.543696 6.212345 5.869577 4.609527 23 H 6.896475 6.138178 4.796808 4.148018 2.844605 24 C 4.809156 3.624029 2.412360 2.777160 2.392699 25 C 3.656558 2.344347 1.397704 2.410485 2.771186 26 H 3.964718 2.539494 2.144165 3.388050 3.854571 27 H 5.753942 4.475294 3.386826 3.859739 3.378686 28 H 4.886139 4.584447 3.392925 2.148242 1.080901 29 H 2.544982 2.735471 2.161487 1.081101 2.139325 30 H 1.087377 2.016901 3.267851 3.899137 5.284518 31 H 1.092831 2.088043 2.720153 2.825400 4.155010 32 H 1.092809 2.087957 2.721785 2.825280 4.156761 33 O 6.980934 6.495788 5.196182 4.192116 2.875251 34 H 7.880207 7.316576 5.991626 5.079631 3.733963 6 7 8 9 10 6 C 0.000000 7 C 1.483615 0.000000 8 C 2.562564 1.381825 0.000000 9 C 3.243921 2.546087 1.428230 0.000000 10 C 4.605342 3.783226 2.454789 1.424055 0.000000 11 C 5.598766 4.981055 3.730122 2.449755 1.373009 12 C 5.580871 5.278909 4.252376 2.825693 2.399292 13 C 4.552145 4.502546 3.774237 2.443290 2.781683 14 C 3.262936 3.133611 2.526558 1.423469 2.420360 15 H 2.633930 2.878458 2.777889 2.168765 3.406524 16 H 4.992035 5.188341 4.659252 3.424128 3.862038 17 N 6.893140 6.681699 5.673159 4.246582 3.697847 18 O 7.854237 7.500131 6.361316 4.974836 4.104156 19 O 7.220807 7.223977 6.384865 4.972181 4.699896 20 H 6.604575 5.907357 4.593606 3.430517 2.139147 21 H 5.059860 4.022058 2.647499 2.163374 1.083897 22 H 3.464162 2.093153 1.086356 2.120766 2.586223 23 H 2.157625 1.081526 2.080470 3.446417 4.522620 24 C 1.404067 2.506566 3.107520 3.399072 4.609422 25 C 2.434056 3.785404 4.482095 4.654045 5.834646 26 H 3.416978 4.655066 5.160695 5.159143 6.180254 27 H 2.154039 2.710961 2.836984 2.934532 3.921477 28 H 2.131119 2.710168 4.002255 4.827617 6.214460 29 H 3.405455 4.655540 5.888109 6.438816 7.850852 30 H 6.046183 7.516934 8.527976 8.750161 10.026348 31 H 5.126151 6.508282 7.686351 8.171156 9.517278 32 H 5.125531 6.543336 7.595518 7.821665 9.172512 33 O 2.852694 2.217595 2.964262 3.795557 4.986796 34 H 3.445114 2.444891 2.757952 3.554491 4.551208 11 12 13 14 15 11 C 0.000000 12 C 1.403870 0.000000 13 C 2.431033 1.404109 0.000000 14 C 2.793275 2.406549 1.373711 0.000000 15 H 3.872970 3.379529 2.117798 1.080070 0.000000 16 H 3.405470 2.150793 1.080668 2.136858 2.444851 17 N 2.446752 1.420922 2.446877 3.702830 4.562860 18 O 2.732523 2.301008 3.572394 4.706741 5.652684 19 O 3.572382 2.301237 2.733023 4.105703 4.747385 20 H 1.080525 2.153051 3.407163 3.873689 4.953272 21 H 2.123396 3.379860 3.865537 3.404873 4.308576 22 H 3.954091 4.769179 4.553408 3.434437 3.815668 23 H 5.810308 6.248818 5.549854 4.187242 3.942069 24 C 5.425697 5.311576 4.335461 3.263786 2.782709 25 C 6.490966 6.172270 5.101799 4.242656 3.613993 26 H 6.692022 6.324085 5.361057 4.712040 4.232174 27 H 4.705794 4.730794 3.984119 3.021866 2.911042 28 H 7.219650 7.125556 5.978106 4.726043 3.878743 29 H 8.662447 8.288108 6.990097 5.965409 4.962184 30 H 10.560287 9.942919 8.679295 8.029581 7.121149 31 H 10.252212 9.815531 8.546206 7.657384 6.713876 32 H 9.730793 9.084257 7.737446 7.033287 6.024901 33 O 6.038379 6.160211 5.255056 4.013734 3.518128 34 H 5.620340 5.891541 5.168664 3.989643 3.737672 16 17 18 19 20 16 H 0.000000 17 N 2.660206 0.000000 18 O 3.899751 1.246312 0.000000 19 O 2.422311 1.246234 2.177726 0.000000 20 H 4.292571 2.664152 2.425931 3.903742 0.000000 21 H 4.945813 4.567651 4.757165 5.655074 2.455417 22 H 5.517467 6.161818 6.677368 7.012015 4.628369 23 H 6.258957 7.664210 8.419051 8.260399 6.660309 24 C 4.718413 6.523898 7.476898 6.803719 6.400069 25 C 5.233819 7.232402 8.249480 7.315432 7.463862 26 H 5.437839 7.255696 8.228983 7.293558 7.599386 27 H 4.523646 5.939206 6.785625 6.350852 5.606870 28 H 6.246031 8.402736 9.424074 8.611337 8.241266 29 H 6.956900 9.400120 10.531514 9.350315 9.723494 30 H 8.377589 10.768919 11.914994 10.459455 11.572645 31 H 8.417406 10.823095 11.951879 10.677369 11.284492 32 H 7.415608 9.959671 11.151662 9.648228 10.787684 33 O 5.740483 7.473333 8.356381 7.872917 6.971419 34 H 5.768061 7.203548 7.985822 7.713858 6.474483 21 22 23 24 25 21 H 0.000000 22 H 2.323001 0.000000 23 H 4.539292 2.301695 0.000000 24 C 5.141322 4.033186 3.235792 0.000000 25 C 6.435436 5.417259 4.419035 1.385021 0.000000 26 H 6.793396 6.063609 5.309964 2.151094 1.083459 27 H 4.407430 3.668774 3.474858 1.082795 2.131576 28 H 6.626736 4.708363 2.789335 3.368990 3.851961 29 H 8.415148 6.747247 4.883993 3.858057 3.399209 30 H 10.705637 9.474198 7.906335 5.626672 4.360618 31 H 10.082523 8.543349 6.704870 5.035317 4.019568 32 H 9.890218 8.568277 6.968444 5.039594 4.025239 33 O 5.285613 3.418027 2.324416 4.195702 5.188656 34 H 4.744072 2.979279 2.520381 4.696718 5.823222 26 27 28 29 30 26 H 0.000000 27 H 2.463753 0.000000 28 H 4.935387 4.268380 0.000000 29 H 4.292000 4.940687 2.461482 0.000000 30 H 4.430680 6.491921 5.970517 3.625525 0.000000 31 H 4.451168 6.017127 4.686194 2.344873 1.780247 32 H 4.462493 6.028255 4.679961 2.338625 1.780154 33 O 6.200364 4.684479 2.256333 4.640806 8.048248 34 H 6.779789 4.995562 3.198670 5.585767 8.937691 31 32 33 34 31 H 0.000000 32 H 1.785984 0.000000 33 O 6.899764 6.687521 0.000000 34 H 7.823511 7.598117 0.964915 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.606644 -2.209033 0.397060 2 8 0 4.450236 -2.148484 -0.437872 3 6 0 3.635269 -1.057972 -0.337156 4 6 0 3.846352 0.012143 0.533984 5 6 0 2.948771 1.076458 0.552484 6 6 0 1.822214 1.104613 -0.273104 7 6 0 0.933672 2.290521 -0.345428 8 6 0 -0.418039 2.295827 -0.632286 9 6 0 -1.413935 1.305374 -0.373376 10 6 0 -2.723541 1.496188 -0.899168 11 6 0 -3.738323 0.596747 -0.683813 12 6 0 -3.496030 -0.547129 0.093163 13 6 0 -2.227155 -0.755261 0.657219 14 6 0 -1.216734 0.147407 0.430669 15 1 0 -0.254727 -0.020765 0.891984 16 1 0 -2.059776 -1.623942 1.277881 17 7 0 -4.537853 -1.486285 0.320341 18 8 0 -5.661781 -1.276430 -0.175682 19 8 0 -4.302986 -2.497751 1.009452 20 1 0 -4.720693 0.757698 -1.104024 21 1 0 -2.919205 2.379386 -1.496251 22 1 0 -0.807628 3.228393 -1.030671 23 1 0 1.452618 3.205615 -0.596425 24 6 0 1.636863 0.022590 -1.148476 25 6 0 2.522611 -1.041622 -1.182910 26 1 0 2.369794 -1.867891 -1.866877 27 1 0 0.790957 0.023022 -1.824410 28 1 0 3.097957 1.898715 1.238040 29 1 0 4.697633 0.028287 1.200197 30 1 0 6.101076 -3.145930 0.151804 31 1 0 6.283947 -1.375619 0.194669 32 1 0 5.330637 -2.208638 1.454439 33 8 0 1.224875 3.063846 1.712459 34 1 0 0.407788 3.575102 1.667229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5532276 0.1546436 0.1312033 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1419.0652862231 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.01D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.28D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000352 -0.000028 0.000034 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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= 20908800. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 498. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2485 150. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1947. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-14 for 1833 1807. Error on total polarization charges = 0.02540 SCF Done: E(RB3LYP) = -935.941709444 A.U. after 12 cycles NFock= 12 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 0.000002031 -0.000001192 0.000003628 2 8 -0.000002858 -0.000000788 -0.000009284 3 6 0.000007806 0.000005200 0.000000245 4 6 0.000001866 -0.000002072 -0.000023687 5 6 0.000005763 -0.000033791 0.000007294 6 6 -0.000155061 0.000232549 0.000126424 7 6 0.000045704 -0.000170883 -0.000016259 8 6 0.000098614 0.000151568 -0.000094505 9 6 -0.000004724 -0.000139384 0.000070675 10 6 -0.000015644 0.000007777 0.000004805 11 6 0.000035937 0.000035233 -0.000029675 12 6 -0.000042415 -0.000034082 0.000036307 13 6 0.000030978 0.000025618 -0.000020064 14 6 0.000007527 -0.000034128 -0.000004347 15 1 0.000001559 -0.000011903 0.000003186 16 1 -0.000000286 0.000001453 -0.000000333 17 7 0.000043245 0.000036468 -0.000030526 18 8 0.000005207 0.000013232 -0.000004411 19 8 -0.000006444 -0.000004745 0.000005832 20 1 -0.000016811 -0.000022191 0.000007050 21 1 -0.000033443 -0.000045971 0.000016829 22 1 0.000014181 0.000033175 -0.000018129 23 1 0.000026759 0.000015110 -0.000030668 24 6 0.000009211 -0.000004802 0.000001218 25 6 0.000001990 0.000005718 -0.000012500 26 1 0.000003234 -0.000000321 -0.000011672 27 1 0.000003725 0.000000043 -0.000005749 28 1 -0.000003559 -0.000027672 -0.000029397 29 1 -0.000002930 0.000000975 0.000005072 30 1 -0.000000432 0.000002688 -0.000001089 31 1 0.000001352 0.000002859 -0.000000668 32 1 -0.000000669 0.000002316 -0.000001455 33 8 -0.000063608 -0.000015245 0.000067824 34 1 0.000002193 -0.000022813 -0.000011970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232549 RMS 0.000047406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268115 RMS 0.000040805 Search for a saddle point. Step number 86 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 27 35 36 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 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 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01551 0.00078 0.00213 0.00373 0.00482 Eigenvalues --- 0.00644 0.01274 0.01473 0.01534 0.01734 Eigenvalues --- 0.01752 0.01802 0.01847 0.02006 0.02029 Eigenvalues --- 0.02101 0.02270 0.02319 0.02384 0.02424 Eigenvalues --- 0.02545 0.02559 0.02715 0.02799 0.02918 Eigenvalues --- 0.03061 0.03120 0.03681 0.04256 0.05781 Eigenvalues --- 0.08520 0.08557 0.09751 0.10852 0.10905 Eigenvalues --- 0.10988 0.11246 0.11261 0.11561 0.11795 Eigenvalues --- 0.12421 0.12535 0.12632 0.12767 0.14610 Eigenvalues --- 0.17345 0.17557 0.17600 0.18272 0.18437 Eigenvalues --- 0.18996 0.19164 0.19768 0.20021 0.21882 Eigenvalues --- 0.21975 0.23265 0.24868 0.25350 0.27254 Eigenvalues --- 0.27998 0.31626 0.32106 0.32442 0.32882 Eigenvalues --- 0.33069 0.33820 0.34173 0.34729 0.35149 Eigenvalues --- 0.35340 0.35490 0.35523 0.35594 0.35867 Eigenvalues --- 0.36139 0.36519 0.36533 0.37173 0.38706 Eigenvalues --- 0.39294 0.40356 0.40759 0.42819 0.43683 Eigenvalues --- 0.43782 0.44300 0.45613 0.46118 0.48494 Eigenvalues --- 0.48563 0.51839 0.51878 0.52131 0.64429 Eigenvalues --- 1.12049 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D32 D36 1 0.80668 0.24009 -0.19602 -0.17347 -0.17011 D26 D33 D37 D27 D35 1 -0.15868 -0.13735 -0.13400 0.12200 0.12183 RFO step: Lambda0=1.692089177D-12 Lambda=-6.35519645D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00345638 RMS(Int)= 0.00000453 Iteration 2 RMS(Cart)= 0.00000538 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 2.69778 -0.00000 0.00000 0.00001 0.00001 2.69779 R2 2.05484 0.00000 0.00000 -0.00000 -0.00000 2.05484 R3 2.06515 0.00000 0.00000 -0.00000 -0.00000 2.06515 R4 2.06511 0.00000 0.00000 -0.00000 -0.00000 2.06511 R5 2.57969 0.00000 0.00000 -0.00003 -0.00003 2.57966 R6 2.63790 -0.00001 0.00000 0.00004 0.00004 2.63794 R7 2.64128 -0.00001 0.00000 -0.00000 -0.00000 2.64127 R8 2.63124 0.00001 0.00000 -0.00007 -0.00007 2.63118 R9 2.04298 0.00000 0.00000 -0.00001 -0.00001 2.04298 R10 2.63989 -0.00002 0.00000 0.00004 0.00004 2.63992 R11 2.04261 -0.00003 0.00000 0.00001 0.00001 2.04262 R12 2.80363 0.00005 0.00000 -0.00018 -0.00018 2.80345 R13 2.65330 0.00000 0.00000 -0.00003 -0.00003 2.65327 R14 2.61127 0.00009 0.00000 0.00009 0.00009 2.61136 R15 2.04379 -0.00001 0.00000 -0.00001 -0.00001 2.04378 R16 4.19065 -0.00004 0.00000 0.00001 0.00001 4.19065 R17 2.69896 0.00006 0.00000 -0.00001 -0.00001 2.69895 R18 2.05292 -0.00000 0.00000 0.00000 0.00000 2.05292 R19 2.69107 -0.00001 0.00000 0.00001 0.00001 2.69108 R20 2.68997 0.00001 0.00000 0.00001 0.00001 2.68998 R21 2.59461 0.00001 0.00000 -0.00000 -0.00000 2.59461 R22 2.04827 -0.00000 0.00000 0.00000 0.00000 2.04827 R23 2.65293 -0.00002 0.00000 0.00001 0.00001 2.65294 R24 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 R25 2.65338 -0.00001 0.00000 0.00001 0.00001 2.65339 R26 2.68515 0.00001 0.00000 -0.00002 -0.00002 2.68513 R27 2.59594 0.00001 0.00000 -0.00001 -0.00001 2.59593 R28 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R29 2.04104 -0.00001 0.00000 0.00002 0.00002 2.04105 R30 2.35519 -0.00000 0.00000 0.00001 0.00001 2.35520 R31 2.35504 -0.00000 0.00000 0.00001 0.00001 2.35506 R32 4.39251 -0.00003 0.00000 0.00022 0.00022 4.39273 R33 2.61731 0.00000 0.00000 0.00001 0.00001 2.61732 R34 2.04619 0.00000 0.00000 -0.00002 -0.00002 2.04617 R35 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R36 1.82342 -0.00000 0.00000 -0.00001 -0.00001 1.82341 A1 1.84726 0.00000 0.00000 -0.00001 -0.00001 1.84725 A2 1.94054 0.00000 0.00000 -0.00001 -0.00001 1.94053 A3 1.94044 0.00000 0.00000 -0.00000 -0.00000 1.94044 A4 1.91081 -0.00000 0.00000 0.00000 0.00000 1.91081 A5 1.91069 -0.00000 0.00000 0.00000 0.00000 1.91070 A6 1.91288 -0.00000 0.00000 0.00001 0.00001 1.91289 A7 2.06499 -0.00000 0.00000 0.00001 0.00001 2.06500 A8 2.17507 0.00000 0.00000 -0.00001 -0.00001 2.17506 A9 2.02634 0.00000 0.00000 0.00001 0.00001 2.02634 A10 2.08177 -0.00001 0.00000 0.00001 0.00001 2.08178 A11 2.09069 -0.00000 0.00000 -0.00004 -0.00004 2.09065 A12 2.11190 -0.00000 0.00000 0.00002 0.00002 2.11192 A13 2.08059 0.00000 0.00000 0.00002 0.00002 2.08061 A14 2.12634 0.00002 0.00000 0.00005 0.00005 2.12639 A15 2.09547 -0.00002 0.00000 -0.00015 -0.00015 2.09532 A16 2.06099 -0.00000 0.00000 0.00009 0.00009 2.06108 A17 2.12691 0.00010 0.00000 -0.00041 -0.00041 2.12651 A18 2.04809 -0.00002 0.00000 -0.00003 -0.00003 2.04806 A19 2.10197 -0.00007 0.00000 0.00043 0.00043 2.10240 A20 2.21310 0.00018 0.00000 0.00038 0.00038 2.21347 A21 1.98261 -0.00006 0.00000 -0.00014 -0.00014 1.98247 A22 1.72629 -0.00013 0.00000 -0.00021 -0.00021 1.72607 A23 2.00198 -0.00010 0.00000 -0.00018 -0.00018 2.00180 A24 1.89627 0.00004 0.00000 -0.00009 -0.00009 1.89618 A25 2.26764 0.00027 0.00000 0.00019 0.00019 2.26783 A26 2.01554 -0.00014 0.00000 -0.00013 -0.00013 2.01542 A27 1.99514 -0.00013 0.00000 -0.00008 -0.00008 1.99506 A28 2.07305 -0.00006 0.00000 0.00004 0.00004 2.07308 A29 2.17722 0.00008 0.00000 -0.00004 -0.00004 2.17718 A30 2.03192 -0.00002 0.00000 -0.00001 -0.00001 2.03192 A31 2.13413 0.00001 0.00000 -0.00001 -0.00001 2.13412 A32 2.06984 -0.00001 0.00000 0.00000 0.00000 2.06984 A33 2.07919 -0.00001 0.00000 0.00000 0.00000 2.07919 A34 2.08635 -0.00000 0.00000 0.00001 0.00001 2.08636 A35 2.10991 0.00000 0.00000 -0.00000 -0.00000 2.10991 A36 2.08692 0.00000 0.00000 -0.00001 -0.00001 2.08691 A37 2.09333 0.00000 0.00000 -0.00000 -0.00000 2.09333 A38 2.09496 -0.00000 0.00000 -0.00001 -0.00001 2.09495 A39 2.09484 0.00000 0.00000 0.00001 0.00001 2.09485 A40 2.09560 -0.00000 0.00000 -0.00001 -0.00001 2.09559 A41 2.08270 0.00000 0.00000 0.00001 0.00001 2.08271 A42 2.10481 -0.00000 0.00000 0.00001 0.00001 2.10482 A43 2.12445 0.00001 0.00000 0.00002 0.00002 2.12447 A44 2.08439 -0.00000 0.00000 -0.00004 -0.00004 2.08435 A45 2.07417 -0.00001 0.00000 0.00002 0.00002 2.07419 A46 2.07863 -0.00000 0.00000 -0.00001 -0.00001 2.07862 A47 2.07906 -0.00000 0.00000 0.00002 0.00002 2.07908 A48 2.12550 0.00000 0.00000 -0.00001 -0.00001 2.12549 A49 2.12141 0.00001 0.00000 -0.00000 -0.00000 2.12141 A50 2.08520 -0.00001 0.00000 0.00003 0.00003 2.08523 A51 2.07647 -0.00000 0.00000 -0.00003 -0.00003 2.07644 A52 2.09791 0.00000 0.00000 0.00001 0.00001 2.09792 A53 2.07756 -0.00000 0.00000 -0.00001 -0.00001 2.07755 A54 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A55 1.60087 -0.00001 0.00000 -0.00024 -0.00024 1.60063 A56 1.57489 -0.00001 0.00000 0.00315 0.00315 1.57804 D1 -3.13950 0.00000 0.00000 0.00042 0.00042 -3.13908 D2 -1.06605 0.00000 0.00000 0.00041 0.00041 -1.06564 D3 1.07043 0.00000 0.00000 0.00042 0.00042 1.07084 D4 -0.00473 -0.00000 0.00000 -0.00045 -0.00045 -0.00518 D5 3.13324 0.00000 0.00000 -0.00047 -0.00047 3.13276 D6 3.14059 0.00000 0.00000 0.00013 0.00013 3.14072 D7 -0.00386 -0.00000 0.00000 0.00014 0.00014 -0.00372 D8 0.00273 -0.00000 0.00000 0.00015 0.00015 0.00289 D9 3.14147 -0.00001 0.00000 0.00017 0.00017 -3.14155 D10 3.13821 -0.00000 0.00000 -0.00008 -0.00008 3.13814 D11 -0.01077 0.00001 0.00000 -0.00016 -0.00016 -0.01093 D12 -0.00680 0.00000 0.00000 -0.00010 -0.00010 -0.00690 D13 3.12740 0.00001 0.00000 -0.00019 -0.00019 3.12722 D14 0.01080 -0.00000 0.00000 -0.00000 -0.00000 0.01079 D15 3.12195 -0.00002 0.00000 -0.00017 -0.00017 3.12178 D16 -3.12799 0.00000 0.00000 -0.00001 -0.00001 -3.12801 D17 -0.01683 -0.00002 0.00000 -0.00018 -0.00018 -0.01702 D18 -3.04193 -0.00003 0.00000 -0.00018 -0.00018 -3.04211 D19 -0.01947 0.00000 0.00000 -0.00020 -0.00020 -0.01967 D20 0.12952 -0.00001 0.00000 -0.00001 -0.00001 0.12951 D21 -3.13121 0.00002 0.00000 -0.00003 -0.00003 -3.13124 D22 -2.63726 0.00001 0.00000 -0.00375 -0.00375 -2.64101 D23 0.96365 -0.00000 0.00000 -0.00383 -0.00383 0.95982 D24 -0.51787 0.00006 0.00000 -0.00384 -0.00384 -0.52171 D25 0.62708 -0.00002 0.00000 -0.00370 -0.00370 0.62338 D26 -2.05519 -0.00004 0.00000 -0.00378 -0.00378 -2.05897 D27 2.74647 0.00002 0.00000 -0.00380 -0.00380 2.74268 D28 0.01527 -0.00000 0.00000 0.00025 0.00025 0.01552 D29 -3.11034 -0.00002 0.00000 0.00038 0.00038 -3.10996 D30 3.03952 0.00004 0.00000 0.00018 0.00018 3.03970 D31 -0.08609 0.00003 0.00000 0.00031 0.00031 -0.08578 D32 0.52931 -0.00003 0.00000 0.00078 0.00078 0.53009 D33 -2.72536 -0.00001 0.00000 0.00046 0.00046 -2.72490 D34 -3.07592 -0.00000 0.00000 0.00087 0.00087 -3.07505 D35 -0.04741 0.00001 0.00000 0.00056 0.00056 -0.04685 D36 -1.51565 -0.00002 0.00000 0.00090 0.00090 -1.51475 D37 1.51286 -0.00000 0.00000 0.00058 0.00058 1.51344 D38 -2.79361 -0.00005 0.00000 0.00721 0.00721 -2.78640 D39 -0.45738 0.00010 0.00000 0.00748 0.00748 -0.44990 D40 -3.02746 0.00003 0.00000 0.00079 0.00079 -3.02667 D41 0.16392 0.00007 0.00000 0.00109 0.00109 0.16501 D42 0.22614 0.00001 0.00000 0.00110 0.00110 0.22724 D43 -2.86566 0.00005 0.00000 0.00140 0.00140 -2.86426 D44 -3.13065 0.00007 0.00000 0.00041 0.00041 -3.13024 D45 0.01991 0.00006 0.00000 0.00041 0.00041 0.02031 D46 -0.03474 0.00004 0.00000 0.00014 0.00014 -0.03460 D47 3.11582 0.00003 0.00000 0.00013 0.00013 3.11595 D48 3.12195 -0.00008 0.00000 -0.00053 -0.00053 3.12141 D49 0.00074 -0.00004 0.00000 -0.00057 -0.00057 0.00016 D50 0.02909 -0.00004 0.00000 -0.00024 -0.00024 0.02884 D51 -3.09212 -0.00000 0.00000 -0.00028 -0.00028 -3.09240 D52 0.01391 -0.00001 0.00000 0.00005 0.00005 0.01397 D53 -3.12799 -0.00001 0.00000 0.00002 0.00002 -3.12796 D54 -3.13669 -0.00000 0.00000 0.00006 0.00006 -3.13663 D55 0.00459 -0.00000 0.00000 0.00003 0.00003 0.00463 D56 0.01398 -0.00002 0.00000 -0.00014 -0.00014 0.01384 D57 -3.13924 -0.00004 0.00000 -0.00018 -0.00018 -3.13942 D58 -3.12730 -0.00002 0.00000 -0.00012 -0.00012 -3.12742 D59 0.00265 -0.00004 0.00000 -0.00015 -0.00015 0.00251 D60 -0.01939 0.00002 0.00000 0.00004 0.00004 -0.01935 D61 3.10994 0.00000 0.00000 0.00004 0.00004 3.10999 D62 3.13384 0.00003 0.00000 0.00007 0.00007 3.13391 D63 -0.02002 0.00002 0.00000 0.00008 0.00008 -0.01994 D64 -0.00292 -0.00000 0.00000 0.00057 0.00057 -0.00235 D65 3.13801 -0.00000 0.00000 0.00058 0.00058 3.13858 D66 3.12702 -0.00002 0.00000 0.00054 0.00054 3.12757 D67 -0.01523 -0.00002 0.00000 0.00054 0.00054 -0.01469 D68 -0.00301 0.00001 0.00000 0.00016 0.00016 -0.00285 D69 3.11832 -0.00002 0.00000 0.00020 0.00020 3.11852 D70 -3.13218 0.00003 0.00000 0.00016 0.00016 -3.13203 D71 -0.01086 -0.00001 0.00000 0.00019 0.00019 -0.01066 D72 1.62825 -0.00000 0.00000 -0.00661 -0.00661 1.62163 D73 -0.00245 -0.00000 0.00000 -0.00011 -0.00011 -0.00255 D74 -3.13652 -0.00001 0.00000 -0.00002 -0.00002 -3.13654 D75 3.12324 0.00001 0.00000 -0.00024 -0.00024 3.12301 D76 -0.01083 0.00001 0.00000 -0.00015 -0.00015 -0.01098 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.018689 0.001800 NO RMS Displacement 0.003457 0.001200 NO Predicted change in Energy=-3.177577D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167266 0.292832 0.997979 2 8 0 -0.239380 -0.706879 1.419488 3 6 0 0.958329 -0.302609 1.934799 4 6 0 1.351502 1.029235 2.077115 5 6 0 2.599289 1.328039 2.617863 6 6 0 3.488371 0.327021 3.016699 7 6 0 4.763751 0.642157 3.705850 8 6 0 5.930619 -0.097106 3.667313 9 6 0 6.455248 -0.928839 2.631548 10 6 0 7.621887 -1.701058 2.897208 11 6 0 8.194227 -2.514179 1.950421 12 6 0 7.630703 -2.584635 0.666545 13 6 0 6.499551 -1.813507 0.354460 14 6 0 5.930564 -1.007907 1.310665 15 1 0 5.074042 -0.406791 1.043083 16 1 0 6.091442 -1.852921 -0.645409 17 7 0 8.212917 -3.424726 -0.320500 18 8 0 9.225636 -4.090197 -0.029195 19 8 0 7.696872 -3.476809 -1.453683 20 1 0 9.072507 -3.100162 2.180166 21 1 0 8.065180 -1.648177 3.884896 22 1 0 6.601039 0.043722 4.510447 23 1 0 4.637321 1.240711 4.597723 24 6 0 3.066428 -1.004539 2.874331 25 6 0 1.826735 -1.318983 2.342749 26 1 0 1.512151 -2.350954 2.242977 27 1 0 3.716275 -1.807064 3.200030 28 1 0 2.915608 2.357232 2.713076 29 1 0 0.701967 1.837384 1.770893 30 1 0 -2.037443 -0.245887 0.630613 31 1 0 -1.461490 0.935207 1.831685 32 1 0 -0.750750 0.904032 0.193504 33 8 0 5.155427 2.632240 2.809243 34 1 0 6.093069 2.579607 3.030838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427608 0.000000 3 C 2.397985 1.365095 0.000000 4 C 2.837431 2.444887 1.395940 0.000000 5 C 4.228783 3.692564 2.412123 1.392358 0.000000 6 C 5.074579 4.185231 2.822774 2.437648 1.396987 7 C 6.529284 5.663804 4.302377 3.800796 2.517747 8 C 7.593244 6.594954 5.269488 4.976513 3.772286 9 C 7.890738 6.807084 5.576177 5.494513 4.467897 10 C 9.210422 8.060494 6.876402 6.888017 5.871964 11 C 9.819573 8.641409 7.566341 7.706797 6.819931 12 C 9.262500 8.125951 7.164963 7.380930 6.665717 13 C 7.976896 6.911737 5.956965 6.127898 5.495849 14 C 7.222803 6.178242 5.060644 5.070030 4.273500 15 H 6.280560 5.335184 4.212495 4.121735 3.407928 16 H 7.745568 6.756960 5.950613 6.179482 5.741305 17 N 10.175778 9.047407 8.213589 8.524397 7.920579 18 O 11.326007 10.155395 9.303304 9.625337 8.959502 19 O 9.939506 8.883226 8.183234 8.546034 8.102432 20 H 10.851863 9.644567 8.586408 8.756510 7.855132 21 H 9.866096 8.713781 7.491380 7.450508 6.351314 22 H 8.529130 7.543790 6.212415 5.869411 4.609269 23 H 6.895640 6.138118 4.796664 4.146660 2.842719 24 C 4.809161 3.624021 2.412366 2.777186 2.392679 25 C 3.656555 2.344336 1.397702 2.410505 2.771146 26 H 3.964706 2.539483 2.144157 3.388067 3.854529 27 H 5.753917 4.475259 3.386808 3.859751 3.378675 28 H 4.886017 4.584332 3.392847 2.148127 1.080909 29 H 2.545008 2.735488 2.161516 1.081098 2.139304 30 H 1.087375 2.016896 3.267838 3.899135 5.284476 31 H 1.092830 2.088039 2.719989 2.825244 4.154794 32 H 1.092809 2.087959 2.721955 2.825444 4.156929 33 O 6.980684 6.495004 5.195538 4.192311 2.876006 34 H 7.878725 7.314188 5.989493 5.078946 3.734096 6 7 8 9 10 6 C 0.000000 7 C 1.483521 0.000000 8 C 2.562763 1.381873 0.000000 9 C 3.244671 2.546236 1.428224 0.000000 10 C 4.605794 3.783319 2.454814 1.424059 0.000000 11 C 5.599505 4.981180 3.730132 2.449752 1.373006 12 C 5.582104 5.279108 4.252375 2.825702 2.399301 13 C 4.553745 4.502789 3.774217 2.443304 2.781700 14 C 3.264490 3.133860 2.526529 1.423474 2.420362 15 H 2.635905 2.878698 2.777807 2.168752 3.406527 16 H 4.993913 5.188607 4.659219 3.424140 3.862055 17 N 6.894479 6.681899 5.673146 4.246580 3.697836 18 O 7.855285 7.500277 6.361296 4.974815 4.104124 19 O 7.222529 7.224255 6.384876 4.972212 4.699911 20 H 6.605146 5.907457 4.593628 3.430515 2.139144 21 H 5.059877 4.022078 2.647549 2.163379 1.083897 22 H 3.464138 2.093115 1.086358 2.120706 2.586296 23 H 2.157441 1.081521 2.080392 3.446396 4.522542 24 C 1.404051 2.506779 3.107386 3.398349 4.608457 25 C 2.434044 3.785522 4.482110 4.653896 5.834140 26 H 3.416964 4.655278 5.160564 5.158257 6.178937 27 H 2.154036 2.711410 2.836481 2.931966 3.918768 28 H 2.131197 2.709745 4.003078 4.830524 6.217129 29 H 3.405477 4.655182 5.888757 6.441503 7.853309 30 H 6.046176 7.516778 8.528405 8.751912 10.027843 31 H 5.125941 6.507842 7.686252 8.172466 9.518034 32 H 5.125770 6.543308 7.596730 7.824953 9.175923 33 O 2.852393 2.217598 2.964208 3.795048 4.986846 34 H 3.443660 2.444676 2.756136 3.549620 4.547443 11 12 13 14 15 11 C 0.000000 12 C 1.403874 0.000000 13 C 2.431041 1.404115 0.000000 14 C 2.793262 2.406540 1.373706 0.000000 15 H 3.872970 3.379541 2.117812 1.080079 0.000000 16 H 3.405481 2.150803 1.080669 2.136857 2.444872 17 N 2.446738 1.420909 2.446879 3.702816 4.562875 18 O 2.732493 2.300996 3.572400 4.706722 5.652697 19 O 3.572385 2.301242 2.733044 4.105720 4.747429 20 H 1.080525 2.153049 3.407167 3.873677 4.953275 21 H 2.123396 3.379869 3.865554 3.404878 4.308578 22 H 3.954092 4.769073 4.553222 3.434249 3.815403 23 H 5.810248 6.248821 5.549903 4.187303 3.942138 24 C 5.424661 5.310709 4.334803 3.263180 2.782318 25 C 6.490560 6.172323 5.102261 4.243039 3.614725 26 H 6.690469 6.322691 5.359992 4.711195 4.231618 27 H 4.702509 4.727146 3.980445 3.018515 2.908044 28 H 7.223303 7.130390 5.983543 4.730843 3.884268 29 H 8.666158 8.293444 6.996233 5.970404 4.968005 30 H 10.562865 9.947063 8.684121 8.033199 7.125254 31 H 10.254035 9.819104 8.550778 7.660915 6.718336 32 H 9.735684 9.090837 7.744534 7.038716 6.030609 33 O 6.038005 6.159053 5.253313 4.012137 3.515914 34 H 5.615054 5.884182 5.160202 3.981917 3.729364 16 17 18 19 20 16 H 0.000000 17 N 2.660224 0.000000 18 O 3.899781 1.246318 0.000000 19 O 2.422338 1.246242 2.177735 0.000000 20 H 4.292580 2.664126 2.425881 3.903728 0.000000 21 H 4.945830 4.567637 4.757125 5.655084 2.455417 22 H 5.517228 6.161682 6.677286 7.011835 4.628430 23 H 6.259030 7.664209 8.419001 8.260469 6.660227 24 C 4.717948 6.523082 7.475801 6.803296 6.398945 25 C 5.234683 7.232591 8.249211 7.316257 7.463260 26 H 5.436977 7.254287 8.227125 7.292710 7.597648 27 H 4.520058 5.935550 6.781862 6.347460 5.603700 28 H 6.252259 8.408038 9.428990 8.617331 8.244668 29 H 6.964432 9.406280 10.537052 9.357737 9.726912 30 H 8.383887 10.774020 11.919354 10.466137 11.574930 31 H 8.423564 10.827515 11.955426 10.683404 11.285865 32 H 7.424295 9.967431 11.158862 9.657501 10.792441 33 O 5.738242 7.471972 8.355506 7.870956 6.971347 34 H 5.758655 7.195640 7.978914 7.704757 6.469967 21 22 23 24 25 21 H 0.000000 22 H 2.323261 0.000000 23 H 4.539163 2.301432 0.000000 24 C 5.140334 4.033511 3.237118 0.000000 25 C 6.434654 5.417551 4.419992 1.385024 0.000000 26 H 6.792053 6.064048 5.311456 2.151096 1.083458 27 H 4.405367 3.669396 3.477182 1.082787 2.131552 28 H 6.628314 4.708002 2.786182 3.369014 3.851927 29 H 8.416356 6.746958 4.882008 3.858079 3.399231 30 H 10.706062 9.474195 7.905720 5.626661 4.360599 31 H 10.082013 8.542535 6.703715 5.035054 4.019326 32 H 9.892460 8.568836 6.967195 5.039873 4.025479 33 O 5.286365 3.418233 2.324531 4.194558 5.187481 34 H 4.742657 2.979597 2.523286 4.693736 5.820144 26 27 28 29 30 26 H 0.000000 27 H 2.463723 0.000000 28 H 4.935352 4.268437 0.000000 29 H 4.292019 4.940697 2.461333 0.000000 30 H 4.430648 6.491876 5.970393 3.625551 0.000000 31 H 4.450905 6.016782 4.685936 2.344816 1.780247 32 H 4.462734 6.028561 4.679980 2.338736 1.780156 33 O 6.198898 4.683085 2.258686 4.641473 8.047820 34 H 6.776132 4.992059 3.201043 5.585905 8.935867 31 32 33 34 31 H 0.000000 32 H 1.785989 0.000000 33 O 6.900661 6.686682 0.000000 34 H 7.823898 7.595780 0.964908 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.610324 -2.206434 0.395332 2 8 0 4.451661 -2.148431 -0.436654 3 6 0 3.636544 -1.057998 -0.336528 4 6 0 3.849270 0.014175 0.531712 5 6 0 2.951268 1.078093 0.549953 6 6 0 1.822691 1.103935 -0.272979 7 6 0 0.933755 2.289434 -0.345224 8 6 0 -0.417891 2.294820 -0.632621 9 6 0 -1.414188 1.304724 -0.373917 10 6 0 -2.723251 1.495252 -0.901172 11 6 0 -3.738467 0.596335 -0.685688 12 6 0 -3.497232 -0.546644 0.092942 13 6 0 -2.228908 -0.754494 0.658355 14 6 0 -1.218015 0.147575 0.431563 15 1 0 -0.256388 -0.020411 0.893759 16 1 0 -2.062339 -1.622466 1.280226 17 7 0 -4.539580 -1.485122 0.320430 18 8 0 -5.662848 -1.275786 -0.177322 19 8 0 -4.305850 -2.495500 1.011536 20 1 0 -4.720394 0.757024 -1.107033 21 1 0 -2.918123 2.377785 -1.499495 22 1 0 -0.807146 3.227469 -1.031142 23 1 0 1.452578 3.204768 -0.595573 24 6 0 1.635846 0.019994 -1.145631 25 6 0 2.521946 -1.043938 -1.179761 26 1 0 2.367943 -1.871727 -1.861619 27 1 0 0.788533 0.018682 -1.819787 28 1 0 3.101759 1.901827 1.233458 29 1 0 4.702146 0.032200 1.195828 30 1 0 6.104683 -3.143558 0.150807 31 1 0 6.286560 -1.373045 0.189309 32 1 0 5.337127 -2.203896 1.453438 33 8 0 1.223896 3.061610 1.713248 34 1 0 0.403107 3.567090 1.670328 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5537680 0.1545335 0.1311499 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1419.0099926407 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.02D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.26D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000171 0.000005 -0.000004 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= 20908800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2554. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2069 1860. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-14 for 1832 1807. Error on total polarization charges = 0.02540 SCF Done: E(RB3LYP) = -935.941709943 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 0.000002379 -0.000000249 0.000001325 2 8 -0.000005324 -0.000000918 -0.000002697 3 6 0.000010519 0.000002997 -0.000001298 4 6 0.000000454 -0.000003230 -0.000018215 5 6 -0.000002236 -0.000028206 0.000003939 6 6 -0.000136894 0.000215755 0.000114706 7 6 0.000043395 -0.000159927 -0.000007008 8 6 0.000096175 0.000152367 -0.000098645 9 6 -0.000004981 -0.000136051 0.000064760 10 6 -0.000010269 0.000014921 0.000002652 11 6 0.000033049 0.000032346 -0.000027246 12 6 -0.000039493 -0.000032213 0.000033781 13 6 0.000028777 0.000025792 -0.000018379 14 6 -0.000005972 -0.000041654 0.000002475 15 1 0.000006955 -0.000005688 -0.000000115 16 1 -0.000001038 -0.000000084 0.000000604 17 7 0.000041380 0.000035049 -0.000028813 18 8 0.000006178 0.000013238 -0.000005532 19 8 -0.000006701 -0.000005443 0.000006209 20 1 -0.000016361 -0.000020971 0.000007009 21 1 -0.000032197 -0.000044161 0.000016201 22 1 0.000009048 0.000024808 -0.000012528 23 1 0.000025579 0.000013889 -0.000031016 24 6 0.000006379 -0.000004905 0.000004708 25 6 0.000000079 0.000006579 -0.000012141 26 1 0.000003093 -0.000000223 -0.000011499 27 1 0.000004841 -0.000000094 -0.000008600 28 1 0.000000458 -0.000029074 -0.000033721 29 1 -0.000003215 0.000000720 0.000002435 30 1 -0.000000621 0.000002954 -0.000002363 31 1 0.000000743 0.000002260 -0.000000866 32 1 -0.000000388 0.000002739 -0.000000686 33 8 -0.000053099 -0.000018683 0.000058903 34 1 -0.000000691 -0.000014638 0.000001658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215755 RMS 0.000044617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238412 RMS 0.000036566 Search for a saddle point. Step number 87 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 35 36 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 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 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01569 0.00132 0.00183 0.00374 0.00453 Eigenvalues --- 0.00643 0.01274 0.01476 0.01532 0.01734 Eigenvalues --- 0.01751 0.01802 0.01846 0.01992 0.02009 Eigenvalues --- 0.02096 0.02270 0.02317 0.02353 0.02426 Eigenvalues --- 0.02547 0.02551 0.02713 0.02798 0.02917 Eigenvalues --- 0.03058 0.03131 0.03660 0.04369 0.05788 Eigenvalues --- 0.08520 0.08557 0.09753 0.10851 0.10905 Eigenvalues --- 0.10987 0.11244 0.11257 0.11561 0.11794 Eigenvalues --- 0.12421 0.12540 0.12683 0.12776 0.14605 Eigenvalues --- 0.17346 0.17554 0.17599 0.18272 0.18435 Eigenvalues --- 0.19000 0.19168 0.19772 0.20032 0.21882 Eigenvalues --- 0.21974 0.23267 0.24869 0.25346 0.27254 Eigenvalues --- 0.27996 0.31625 0.32105 0.32443 0.32882 Eigenvalues --- 0.33068 0.33819 0.34173 0.34727 0.35149 Eigenvalues --- 0.35340 0.35490 0.35523 0.35594 0.35866 Eigenvalues --- 0.36138 0.36518 0.36532 0.37173 0.38708 Eigenvalues --- 0.39286 0.40356 0.40759 0.42817 0.43669 Eigenvalues --- 0.43740 0.44291 0.45599 0.46118 0.48494 Eigenvalues --- 0.48562 0.51838 0.51878 0.52131 0.64429 Eigenvalues --- 1.09322 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D32 D36 1 0.80442 0.23454 -0.20319 -0.17520 -0.17186 D26 D33 D37 D41 D35 1 -0.16875 -0.13834 -0.13500 0.12599 0.12228 RFO step: Lambda0=4.401728568D-09 Lambda=-4.38069912D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00175795 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000185 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 2.69779 0.00000 0.00000 0.00000 0.00000 2.69779 R2 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R3 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R4 2.06511 0.00000 0.00000 -0.00000 -0.00000 2.06511 R5 2.57966 0.00001 0.00000 -0.00000 -0.00000 2.57966 R6 2.63794 -0.00001 0.00000 0.00001 0.00001 2.63795 R7 2.64127 -0.00001 0.00000 -0.00001 -0.00001 2.64126 R8 2.63118 0.00001 0.00000 -0.00001 -0.00001 2.63116 R9 2.04298 0.00000 0.00000 -0.00000 -0.00000 2.04298 R10 2.63992 -0.00002 0.00000 0.00000 0.00000 2.63993 R11 2.04262 -0.00003 0.00000 -0.00001 -0.00001 2.04261 R12 2.80345 0.00005 0.00000 -0.00001 -0.00001 2.80344 R13 2.65327 0.00001 0.00000 -0.00001 -0.00001 2.65326 R14 2.61136 0.00008 0.00000 0.00010 0.00010 2.61146 R15 2.04378 -0.00001 0.00000 -0.00002 -0.00002 2.04376 R16 4.19065 -0.00003 0.00000 -0.00109 -0.00109 4.18956 R17 2.69895 0.00005 0.00000 -0.00003 -0.00003 2.69892 R18 2.05292 -0.00000 0.00000 0.00000 0.00000 2.05292 R19 2.69108 -0.00001 0.00000 0.00001 0.00001 2.69109 R20 2.68998 0.00001 0.00000 0.00001 0.00001 2.68998 R21 2.59461 0.00001 0.00000 -0.00001 -0.00001 2.59460 R22 2.04827 -0.00000 0.00000 0.00000 0.00000 2.04827 R23 2.65294 -0.00001 0.00000 0.00002 0.00002 2.65296 R24 2.04190 -0.00000 0.00000 -0.00000 -0.00000 2.04190 R25 2.65339 -0.00001 0.00000 0.00002 0.00002 2.65341 R26 2.68513 0.00001 0.00000 -0.00004 -0.00004 2.68509 R27 2.59593 0.00001 0.00000 -0.00001 -0.00001 2.59591 R28 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R29 2.04105 -0.00001 0.00000 0.00001 0.00001 2.04107 R30 2.35520 -0.00000 0.00000 0.00002 0.00002 2.35522 R31 2.35506 -0.00000 0.00000 0.00003 0.00003 2.35508 R32 4.39273 -0.00004 0.00000 -0.00100 -0.00100 4.39172 R33 2.61732 0.00000 0.00000 0.00001 0.00001 2.61732 R34 2.04617 0.00000 0.00000 -0.00001 -0.00001 2.04616 R35 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R36 1.82341 -0.00000 0.00000 -0.00001 -0.00001 1.82340 A1 1.84725 0.00000 0.00000 0.00000 0.00000 1.84725 A2 1.94053 0.00000 0.00000 -0.00000 -0.00000 1.94053 A3 1.94044 0.00000 0.00000 0.00000 0.00000 1.94044 A4 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A5 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91070 A6 1.91289 -0.00000 0.00000 0.00000 0.00000 1.91289 A7 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 A8 2.17506 0.00000 0.00000 -0.00001 -0.00001 2.17505 A9 2.02634 0.00000 0.00000 0.00001 0.00001 2.02635 A10 2.08178 -0.00001 0.00000 -0.00000 -0.00000 2.08177 A11 2.09065 0.00000 0.00000 -0.00001 -0.00001 2.09064 A12 2.11192 -0.00000 0.00000 0.00000 0.00000 2.11193 A13 2.08061 0.00000 0.00000 0.00001 0.00001 2.08062 A14 2.12639 0.00002 0.00000 0.00003 0.00003 2.12642 A15 2.09532 -0.00001 0.00000 -0.00010 -0.00010 2.09522 A16 2.06108 -0.00000 0.00000 0.00007 0.00007 2.06115 A17 2.12651 0.00010 0.00000 -0.00005 -0.00005 2.12646 A18 2.04806 -0.00002 0.00000 -0.00003 -0.00003 2.04803 A19 2.10240 -0.00007 0.00000 0.00009 0.00009 2.10248 A20 2.21347 0.00015 0.00000 0.00008 0.00008 2.21355 A21 1.98247 -0.00005 0.00000 -0.00008 -0.00008 1.98239 A22 1.72607 -0.00011 0.00000 0.00014 0.00014 1.72622 A23 2.00180 -0.00008 0.00000 -0.00011 -0.00011 2.00169 A24 1.89618 0.00003 0.00000 0.00007 0.00007 1.89625 A25 2.26783 0.00024 0.00000 0.00006 0.00006 2.26789 A26 2.01542 -0.00012 0.00000 -0.00004 -0.00004 2.01538 A27 1.99506 -0.00011 0.00000 0.00003 0.00003 1.99509 A28 2.07308 -0.00005 0.00000 0.00007 0.00007 2.07315 A29 2.17718 0.00007 0.00000 -0.00008 -0.00008 2.17709 A30 2.03192 -0.00002 0.00000 0.00001 0.00001 2.03192 A31 2.13412 0.00001 0.00000 -0.00002 -0.00002 2.13410 A32 2.06984 -0.00001 0.00000 0.00001 0.00001 2.06985 A33 2.07919 -0.00001 0.00000 0.00001 0.00001 2.07920 A34 2.08636 -0.00000 0.00000 0.00002 0.00002 2.08638 A35 2.10991 0.00000 0.00000 -0.00001 -0.00001 2.10991 A36 2.08691 0.00000 0.00000 -0.00001 -0.00001 2.08690 A37 2.09333 0.00000 0.00000 -0.00001 -0.00001 2.09332 A38 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A39 2.09485 -0.00000 0.00000 0.00001 0.00001 2.09486 A40 2.09559 -0.00000 0.00000 -0.00001 -0.00001 2.09558 A41 2.08271 0.00000 0.00000 0.00000 0.00000 2.08271 A42 2.10482 -0.00000 0.00000 0.00001 0.00001 2.10483 A43 2.12447 0.00001 0.00000 0.00001 0.00001 2.12448 A44 2.08435 0.00000 0.00000 -0.00006 -0.00006 2.08429 A45 2.07419 -0.00001 0.00000 0.00005 0.00005 2.07424 A46 2.07862 0.00000 0.00000 0.00001 0.00001 2.07862 A47 2.07908 -0.00000 0.00000 0.00002 0.00002 2.07909 A48 2.12549 0.00000 0.00000 -0.00002 -0.00002 2.12547 A49 2.12141 0.00001 0.00000 0.00001 0.00001 2.12143 A50 2.08523 -0.00001 0.00000 0.00000 0.00000 2.08523 A51 2.07644 -0.00000 0.00000 -0.00002 -0.00002 2.07642 A52 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A53 2.07755 -0.00000 0.00000 0.00000 0.00000 2.07755 A54 2.10769 -0.00000 0.00000 -0.00000 -0.00000 2.10769 A55 1.60063 -0.00001 0.00000 -0.00021 -0.00021 1.60042 A56 1.57804 -0.00001 0.00000 0.00180 0.00180 1.57984 D1 -3.13908 0.00000 0.00000 0.00019 0.00019 -3.13889 D2 -1.06564 0.00000 0.00000 0.00019 0.00019 -1.06545 D3 1.07084 0.00000 0.00000 0.00019 0.00019 1.07103 D4 -0.00518 -0.00000 0.00000 -0.00020 -0.00020 -0.00538 D5 3.13276 0.00000 0.00000 -0.00022 -0.00022 3.13254 D6 3.14072 0.00000 0.00000 0.00001 0.00001 3.14073 D7 -0.00372 -0.00000 0.00000 0.00006 0.00006 -0.00366 D8 0.00289 -0.00000 0.00000 0.00002 0.00002 0.00291 D9 -3.14155 -0.00001 0.00000 0.00008 0.00008 -3.14147 D10 3.13814 0.00000 0.00000 -0.00001 -0.00001 3.13813 D11 -0.01093 0.00001 0.00000 -0.00002 -0.00002 -0.01095 D12 -0.00690 0.00000 0.00000 -0.00002 -0.00002 -0.00692 D13 3.12722 0.00001 0.00000 -0.00004 -0.00004 3.12718 D14 0.01079 -0.00000 0.00000 0.00003 0.00003 0.01082 D15 3.12178 -0.00002 0.00000 -0.00000 -0.00000 3.12178 D16 -3.12801 0.00000 0.00000 -0.00003 -0.00003 -3.12803 D17 -0.01702 -0.00002 0.00000 -0.00006 -0.00006 -0.01707 D18 -3.04211 -0.00002 0.00000 -0.00017 -0.00017 -3.04229 D19 -0.01967 0.00000 0.00000 -0.00008 -0.00008 -0.01975 D20 0.12951 -0.00000 0.00000 -0.00014 -0.00014 0.12937 D21 -3.13124 0.00002 0.00000 -0.00004 -0.00004 -3.13128 D22 -2.64101 0.00001 0.00000 -0.00127 -0.00127 -2.64228 D23 0.95982 0.00000 0.00000 -0.00095 -0.00095 0.95887 D24 -0.52171 0.00006 0.00000 -0.00098 -0.00098 -0.52270 D25 0.62338 -0.00002 0.00000 -0.00136 -0.00136 0.62202 D26 -2.05897 -0.00003 0.00000 -0.00104 -0.00104 -2.06001 D27 2.74268 0.00002 0.00000 -0.00108 -0.00108 2.74160 D28 0.01552 -0.00000 0.00000 0.00008 0.00008 0.01560 D29 -3.10996 -0.00002 0.00000 0.00011 0.00011 -3.10985 D30 3.03970 0.00004 0.00000 0.00016 0.00016 3.03986 D31 -0.08578 0.00002 0.00000 0.00020 0.00020 -0.08559 D32 0.53009 -0.00003 0.00000 -0.00030 -0.00030 0.52978 D33 -2.72490 -0.00001 0.00000 0.00031 0.00031 -2.72459 D34 -3.07505 -0.00001 0.00000 -0.00062 -0.00062 -3.07567 D35 -0.04685 0.00001 0.00000 -0.00001 -0.00001 -0.04686 D36 -1.51475 -0.00002 0.00000 -0.00064 -0.00064 -1.51540 D37 1.51344 -0.00001 0.00000 -0.00003 -0.00003 1.51342 D38 -2.78640 -0.00006 0.00000 0.00424 0.00424 -2.78216 D39 -0.44990 0.00008 0.00000 0.00446 0.00446 -0.44544 D40 -3.02667 0.00002 0.00000 0.00186 0.00186 -3.02482 D41 0.16501 0.00006 0.00000 0.00204 0.00204 0.16705 D42 0.22724 0.00000 0.00000 0.00125 0.00125 0.22850 D43 -2.86426 0.00004 0.00000 0.00143 0.00143 -2.86283 D44 -3.13024 0.00007 0.00000 0.00020 0.00020 -3.13004 D45 0.02031 0.00006 0.00000 0.00032 0.00032 0.02064 D46 -0.03460 0.00004 0.00000 0.00003 0.00003 -0.03457 D47 3.11595 0.00003 0.00000 0.00016 0.00016 3.11610 D48 3.12141 -0.00007 0.00000 -0.00032 -0.00032 3.12109 D49 0.00016 -0.00004 0.00000 -0.00025 -0.00025 -0.00008 D50 0.02884 -0.00004 0.00000 -0.00015 -0.00015 0.02870 D51 -3.09240 -0.00000 0.00000 -0.00007 -0.00007 -3.09247 D52 0.01397 -0.00001 0.00000 0.00008 0.00008 0.01405 D53 -3.12796 -0.00001 0.00000 0.00013 0.00013 -3.12783 D54 -3.13663 -0.00000 0.00000 -0.00004 -0.00004 -3.13667 D55 0.00463 -0.00000 0.00000 0.00000 0.00000 0.00463 D56 0.01384 -0.00002 0.00000 -0.00010 -0.00010 0.01375 D57 -3.13942 -0.00003 0.00000 -0.00018 -0.00018 -3.13960 D58 -3.12742 -0.00002 0.00000 -0.00014 -0.00014 -3.12756 D59 0.00251 -0.00004 0.00000 -0.00022 -0.00022 0.00228 D60 -0.01935 0.00002 0.00000 -0.00002 -0.00002 -0.01937 D61 3.10999 0.00000 0.00000 -0.00007 -0.00007 3.10992 D62 3.13391 0.00003 0.00000 0.00007 0.00007 3.13398 D63 -0.01994 0.00002 0.00000 0.00002 0.00002 -0.01992 D64 -0.00235 -0.00001 0.00000 0.00075 0.00075 -0.00160 D65 3.13858 -0.00000 0.00000 0.00074 0.00074 3.13932 D66 3.12757 -0.00002 0.00000 0.00067 0.00067 3.12823 D67 -0.01469 -0.00002 0.00000 0.00066 0.00066 -0.01403 D68 -0.00285 0.00001 0.00000 0.00014 0.00014 -0.00271 D69 3.11852 -0.00002 0.00000 0.00006 0.00006 3.11858 D70 -3.13203 0.00003 0.00000 0.00019 0.00019 -3.13183 D71 -0.01066 -0.00001 0.00000 0.00012 0.00012 -0.01055 D72 1.62163 0.00000 0.00000 -0.00395 -0.00395 1.61768 D73 -0.00255 -0.00000 0.00000 -0.00003 -0.00003 -0.00258 D74 -3.13654 -0.00001 0.00000 -0.00002 -0.00002 -3.13656 D75 3.12301 0.00001 0.00000 -0.00006 -0.00006 3.12294 D76 -0.01098 0.00001 0.00000 -0.00005 -0.00005 -0.01103 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.007540 0.001800 NO RMS Displacement 0.001758 0.001200 NO Predicted change in Energy=-2.168339D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167875 0.292292 0.999093 2 8 0 -0.239144 -0.707235 1.419183 3 6 0 0.958447 -0.302693 1.934553 4 6 0 1.350812 1.029271 2.078012 5 6 0 2.598551 1.328348 2.618698 6 6 0 3.488410 0.327541 3.016332 7 6 0 4.763854 0.642945 3.705230 8 6 0 5.930856 -0.096208 3.666803 9 6 0 6.455401 -0.928447 2.631426 10 6 0 7.620888 -1.702117 2.897942 11 6 0 8.193141 -2.515609 1.951428 12 6 0 7.630792 -2.584935 0.666962 13 6 0 6.500821 -1.812385 0.354069 14 6 0 5.931826 -1.006523 1.310039 15 1 0 5.076210 -0.404340 1.041928 16 1 0 6.093679 -1.850900 -0.646229 17 7 0 8.213070 -3.425226 -0.319842 18 8 0 9.224326 -4.092523 -0.027579 19 8 0 7.698560 -3.475698 -1.453810 20 1 0 9.070449 -3.102786 2.181839 21 1 0 8.063257 -1.650152 3.886093 22 1 0 6.601169 0.044753 4.510001 23 1 0 4.637384 1.241461 4.597110 24 6 0 3.067238 -1.004144 2.872883 25 6 0 1.827600 -1.318885 2.341342 26 1 0 1.513639 -2.350963 2.240722 27 1 0 3.717638 -1.806563 3.197722 28 1 0 2.914159 2.357675 2.714748 29 1 0 0.700659 1.837293 1.772770 30 1 0 -2.037872 -0.246627 0.631592 31 1 0 -1.462134 0.933643 1.833575 32 1 0 -0.752131 0.904565 0.195036 33 8 0 5.155130 2.632589 2.808906 34 1 0 6.093515 2.578073 3.026848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427610 0.000000 3 C 2.397986 1.365095 0.000000 4 C 2.837426 2.444886 1.395943 0.000000 5 C 4.228770 3.692553 2.412113 1.392351 0.000000 6 C 5.074592 4.185248 2.822792 2.437662 1.396989 7 C 6.529284 5.663832 4.302401 3.800782 2.517711 8 C 7.593391 6.595002 5.269552 4.976722 3.772551 9 C 7.891074 6.807011 5.576173 5.495066 4.468622 10 C 9.210085 8.059568 6.875655 6.888151 5.872442 11 C 9.819362 8.640425 7.565586 7.707118 6.820608 12 C 9.263115 8.125731 7.164888 7.381849 6.666822 13 C 7.978385 6.912522 5.957770 6.129403 5.497315 14 C 7.224221 6.179188 5.061610 5.071482 4.274919 15 H 6.282972 5.337327 4.214628 4.123991 3.409869 16 H 7.747936 6.758590 5.952141 6.181557 5.743107 17 N 10.176526 9.047188 8.213530 8.525423 7.921762 18 O 11.326010 10.154337 9.302556 9.625929 8.960442 19 O 9.941235 8.884010 8.184015 8.547656 8.103967 20 H 10.851208 9.643072 8.585234 8.756567 7.855652 21 H 9.865173 8.712324 7.490159 7.450193 6.351438 22 H 8.529115 7.543774 6.212404 5.869421 4.609295 23 H 6.895482 6.138172 4.796686 4.146376 2.842271 24 C 4.809160 3.624026 2.412364 2.777177 2.392655 25 C 3.656554 2.344338 1.397694 2.410499 2.771125 26 H 3.964714 2.539491 2.144152 3.388063 3.854508 27 H 5.753903 4.475248 3.386791 3.859737 3.378652 28 H 4.885927 4.584265 3.392797 2.148056 1.080902 29 H 2.545000 2.735485 2.161520 1.081097 2.139301 30 H 1.087375 2.016899 3.267840 3.899131 5.284463 31 H 1.092831 2.088039 2.719914 2.825165 4.154681 32 H 1.092808 2.087963 2.722034 2.825513 4.157018 33 O 6.980889 6.494917 5.195433 4.192573 2.876338 34 H 7.878094 7.313030 5.988392 5.078613 3.734055 6 7 8 9 10 6 C 0.000000 7 C 1.483516 0.000000 8 C 2.562854 1.381925 0.000000 9 C 3.244795 2.546303 1.428207 0.000000 10 C 4.605530 3.783342 2.454853 1.424064 0.000000 11 C 5.599287 4.981194 3.730140 2.449739 1.373001 12 C 5.582239 5.279168 4.252363 2.825706 2.399320 13 C 4.554290 4.502886 3.774166 2.443311 2.781726 14 C 3.265187 3.133982 2.526462 1.423478 2.420376 15 H 2.637239 2.878811 2.777649 2.168723 3.406523 16 H 4.994735 5.188727 4.659152 3.424148 3.862079 17 N 6.894617 6.681939 5.673112 4.246563 3.697826 18 O 7.855132 7.500289 6.361284 4.974800 4.104111 19 O 7.223030 7.224363 6.384858 4.972232 4.699933 20 H 6.604747 5.907451 4.593656 3.430503 2.139136 21 H 5.059345 4.022071 2.647633 2.163388 1.083897 22 H 3.464143 2.093135 1.086358 2.120710 2.586526 23 H 2.157371 1.081511 2.080360 3.446389 4.522513 24 C 1.404047 2.506832 3.107244 3.397599 4.606900 25 C 2.434054 3.785572 4.482020 4.653293 5.832569 26 H 3.416968 4.655337 5.160371 5.157248 6.176685 27 H 2.154030 2.711498 2.836139 2.930379 3.916139 28 H 2.131235 2.709747 4.003550 4.831763 6.218422 29 H 3.405488 4.655150 5.889036 6.442333 7.853853 30 H 6.046193 7.516786 8.528526 8.752137 10.027285 31 H 5.125832 6.507728 7.686197 8.172595 9.517426 32 H 5.125901 6.543394 7.597173 7.825883 9.176489 33 O 2.852057 2.217020 2.963793 3.795152 4.987742 34 H 3.442612 2.443956 2.754593 3.547254 4.546375 11 12 13 14 15 11 C 0.000000 12 C 1.403886 0.000000 13 C 2.431055 1.404126 0.000000 14 C 2.793254 2.406537 1.373699 0.000000 15 H 3.872972 3.379569 2.117843 1.080087 0.000000 16 H 3.405496 2.150814 1.080668 2.136856 2.444924 17 N 2.446726 1.420887 2.446877 3.702798 4.562901 18 O 2.732484 2.300991 3.572417 4.706716 5.652735 19 O 3.572398 2.301245 2.733059 4.105732 4.747491 20 H 1.080525 2.153052 3.407178 3.873668 4.953277 21 H 2.123397 3.379889 3.865581 3.404895 4.308569 22 H 3.954254 4.769102 4.553109 3.434088 3.815064 23 H 5.810216 6.248829 5.549934 4.187344 3.942150 24 C 5.422959 5.309521 4.334417 3.263181 2.783546 25 C 6.488783 6.171181 5.102137 4.243328 3.616399 26 H 6.687791 6.320683 5.359246 4.711058 4.233009 27 H 4.699588 4.724763 3.979008 3.017622 2.908504 28 H 7.224902 7.132283 5.985512 4.732584 3.886067 29 H 8.667004 8.294918 6.998196 5.972145 4.970362 30 H 10.562380 9.947462 8.685500 8.034539 7.127651 31 H 10.253564 9.819505 8.552091 7.662179 6.720628 32 H 9.736550 9.092455 7.746769 7.040652 6.033243 33 O 6.038934 6.159495 5.253085 4.011607 3.514452 34 H 5.613427 5.881236 5.156140 3.977802 3.724192 16 17 18 19 20 16 H 0.000000 17 N 2.660236 0.000000 18 O 3.899815 1.246331 0.000000 19 O 2.422355 1.246255 2.177745 0.000000 20 H 4.292592 2.664108 2.425857 3.903727 0.000000 21 H 4.945855 4.567628 4.757109 5.655103 2.455416 22 H 5.517042 6.161685 6.677397 7.011768 4.628680 23 H 6.259080 7.664197 8.418977 8.260510 6.660186 24 C 4.718102 6.521865 7.473988 6.802793 6.396904 25 C 5.235270 7.231377 8.247207 7.315955 7.461006 26 H 5.437032 7.252097 8.223923 7.291629 7.594345 27 H 4.519236 5.933148 6.778775 6.345905 5.600429 28 H 6.254408 8.410063 9.430993 8.619491 8.246244 29 H 6.966992 9.407947 10.538353 9.359985 9.727543 30 H 8.386217 10.774532 11.918999 10.467756 11.573923 31 H 8.425759 10.828044 11.955194 10.684920 11.284917 32 H 7.427343 9.969305 11.160204 9.660206 10.793022 33 O 5.737639 7.472428 8.356503 7.870893 6.972622 34 H 5.753894 7.192528 7.976739 7.700689 6.469029 21 22 23 24 25 21 H 0.000000 22 H 2.323717 0.000000 23 H 4.539115 2.301337 0.000000 24 C 5.138494 4.033486 3.237446 0.000000 25 C 6.432683 5.417523 4.420265 1.385028 0.000000 26 H 6.789394 6.063996 5.311860 2.151097 1.083458 27 H 4.402581 3.669360 3.477739 1.082782 2.131540 28 H 6.629323 4.708140 2.785449 3.369016 3.851900 29 H 8.416427 6.746973 4.881568 3.858071 3.399224 30 H 10.704880 9.474175 7.905617 5.626666 4.360602 31 H 10.080768 8.542262 6.703432 5.034917 4.019211 32 H 9.892499 8.569086 6.966967 5.040002 4.025589 33 O 5.287665 3.417843 2.323999 4.193949 5.187024 34 H 4.743003 2.979123 2.524396 4.691943 5.818439 26 27 28 29 30 26 H 0.000000 27 H 2.463703 0.000000 28 H 4.935325 4.268456 0.000000 29 H 4.292016 4.940681 2.461240 0.000000 30 H 4.430661 6.491865 5.970305 3.625544 0.000000 31 H 4.450801 6.016615 4.685752 2.344772 1.780246 32 H 4.462847 6.028696 4.679975 2.338767 1.780155 33 O 6.198312 4.682268 2.259733 4.642023 8.047972 34 H 6.774116 4.989892 3.202231 5.586086 8.935079 31 32 33 34 31 H 0.000000 32 H 1.785990 0.000000 33 O 6.901150 6.686862 0.000000 34 H 7.824057 7.594910 0.964902 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.610835 -2.206439 0.394194 2 8 0 4.451158 -2.149113 -0.436428 3 6 0 3.636321 -1.058462 -0.336407 4 6 0 3.850150 0.014451 0.530653 5 6 0 2.952335 1.078518 0.548903 6 6 0 1.822853 1.103816 -0.272807 7 6 0 0.933964 2.289351 -0.344927 8 6 0 -0.417763 2.294910 -0.632186 9 6 0 -1.414135 1.304843 -0.373755 10 6 0 -2.722636 1.494493 -0.902729 11 6 0 -3.737891 0.595600 -0.687368 12 6 0 -3.497337 -0.546396 0.092937 13 6 0 -2.229600 -0.753329 0.660029 14 6 0 -1.218621 0.148634 0.433243 15 1 0 -0.257435 -0.018593 0.896648 16 1 0 -2.063592 -1.620476 1.283199 17 7 0 -4.539797 -1.484703 0.320479 18 8 0 -5.662353 -1.276532 -0.179395 19 8 0 -4.306913 -2.493809 1.013748 20 1 0 -4.719340 0.755529 -1.110114 21 1 0 -2.916984 2.376240 -1.502382 22 1 0 -0.806854 3.227544 -1.030902 23 1 0 1.452824 3.204560 -0.595612 24 6 0 1.634947 0.019157 -1.144330 25 6 0 2.520840 -1.044954 -1.178469 26 1 0 2.365984 -1.873304 -1.859451 27 1 0 0.786964 0.017405 -1.817634 28 1 0 3.103765 1.902786 1.231545 29 1 0 4.703768 0.032955 1.193801 30 1 0 6.104867 -3.143789 0.149872 31 1 0 6.286846 -1.373250 0.186623 32 1 0 5.338935 -2.202979 1.452630 33 8 0 1.224553 3.061841 1.712741 34 1 0 0.401686 3.564035 1.671204 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5538016 0.1545246 0.1311479 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1419.0121721345 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.02D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.27D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000127 -0.000010 0.000036 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= 20924643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1043. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1609 1325. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1043. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-14 for 1834 1808. Error on total polarization charges = 0.02540 SCF Done: E(RB3LYP) = -935.941710322 A.U. after 12 cycles NFock= 12 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 0.000002193 -0.000000466 0.000001120 2 8 -0.000005395 -0.000000127 -0.000000912 3 6 0.000008829 0.000003950 -0.000003029 4 6 -0.000001713 -0.000002705 -0.000011636 5 6 0.000000505 -0.000025587 0.000005330 6 6 -0.000124232 0.000190281 0.000101700 7 6 0.000044055 -0.000119987 -0.000006486 8 6 0.000082042 0.000125462 -0.000090089 9 6 0.000003117 -0.000111853 0.000059820 10 6 -0.000004445 0.000018269 -0.000001184 11 6 0.000027829 0.000026092 -0.000023902 12 6 -0.000034628 -0.000028740 0.000030282 13 6 0.000028772 0.000028471 -0.000018180 14 6 -0.000016479 -0.000046675 0.000006345 15 1 0.000005525 -0.000002850 -0.000002577 16 1 -0.000002647 -0.000002193 0.000001084 17 7 0.000037646 0.000032933 -0.000025709 18 8 0.000007276 0.000015533 -0.000005378 19 8 -0.000007431 -0.000006734 0.000005810 20 1 -0.000014167 -0.000018820 0.000005994 21 1 -0.000029738 -0.000040463 0.000014861 22 1 0.000002629 0.000011809 -0.000005111 23 1 0.000025465 0.000010951 -0.000027143 24 6 0.000005453 -0.000005546 0.000003197 25 6 0.000001588 0.000005131 -0.000011106 26 1 0.000002510 -0.000000244 -0.000010970 27 1 0.000004813 -0.000000111 -0.000009951 28 1 0.000004615 -0.000024414 -0.000035751 29 1 -0.000001802 0.000000848 0.000001441 30 1 -0.000000049 0.000002798 -0.000002765 31 1 0.000000532 0.000001886 -0.000001034 32 1 0.000000146 0.000002951 -0.000000819 33 8 -0.000051506 -0.000031984 0.000048986 34 1 -0.000001306 -0.000007865 0.000007763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190281 RMS 0.000038741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204789 RMS 0.000031919 Search for a saddle point. Step number 88 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 35 36 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 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 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01599 0.00106 0.00186 0.00441 0.00463 Eigenvalues --- 0.00639 0.01274 0.01483 0.01530 0.01735 Eigenvalues --- 0.01748 0.01800 0.01844 0.01947 0.02011 Eigenvalues --- 0.02092 0.02270 0.02310 0.02337 0.02426 Eigenvalues --- 0.02545 0.02550 0.02707 0.02796 0.02915 Eigenvalues --- 0.03058 0.03133 0.03642 0.04449 0.05794 Eigenvalues --- 0.08520 0.08557 0.09752 0.10851 0.10905 Eigenvalues --- 0.10986 0.11242 0.11255 0.11561 0.11794 Eigenvalues --- 0.12421 0.12541 0.12713 0.12791 0.14603 Eigenvalues --- 0.17347 0.17553 0.17598 0.18272 0.18431 Eigenvalues --- 0.19001 0.19169 0.19775 0.20040 0.21882 Eigenvalues --- 0.21973 0.23268 0.24870 0.25340 0.27255 Eigenvalues --- 0.27995 0.31624 0.32105 0.32443 0.32882 Eigenvalues --- 0.33068 0.33818 0.34173 0.34726 0.35148 Eigenvalues --- 0.35340 0.35491 0.35523 0.35594 0.35866 Eigenvalues --- 0.36138 0.36518 0.36531 0.37173 0.38710 Eigenvalues --- 0.39280 0.40357 0.40758 0.42816 0.43641 Eigenvalues --- 0.43720 0.44284 0.45585 0.46118 0.48494 Eigenvalues --- 0.48561 0.51838 0.51878 0.52131 0.64429 Eigenvalues --- 1.07251 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D32 D36 1 0.80584 0.23482 -0.19395 -0.17392 -0.17008 D26 D33 D37 D27 D35 1 -0.16103 -0.14078 -0.13695 0.12311 0.12092 RFO step: Lambda0=8.958941488D-10 Lambda=-5.25740065D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00187768 RMS(Int)= 0.00000563 Iteration 2 RMS(Cart)= 0.00000558 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 2.69779 -0.00000 0.00000 0.00001 0.00001 2.69780 R2 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R3 2.06515 0.00000 0.00000 -0.00000 -0.00000 2.06515 R4 2.06511 0.00000 0.00000 -0.00000 -0.00000 2.06511 R5 2.57966 0.00000 0.00000 -0.00001 -0.00001 2.57965 R6 2.63795 -0.00001 0.00000 0.00001 0.00001 2.63796 R7 2.64126 -0.00001 0.00000 -0.00001 -0.00001 2.64125 R8 2.63116 0.00001 0.00000 -0.00002 -0.00002 2.63114 R9 2.04298 0.00000 0.00000 -0.00000 -0.00000 2.04298 R10 2.63993 -0.00002 0.00000 -0.00001 -0.00001 2.63991 R11 2.04261 -0.00002 0.00000 -0.00002 -0.00002 2.04259 R12 2.80344 0.00004 0.00000 -0.00004 -0.00004 2.80340 R13 2.65326 0.00000 0.00000 0.00000 0.00000 2.65327 R14 2.61146 0.00007 0.00000 -0.00002 -0.00002 2.61144 R15 2.04376 -0.00001 0.00000 -0.00001 -0.00001 2.04374 R16 4.18956 -0.00003 0.00000 0.00044 0.00044 4.19000 R17 2.69892 0.00004 0.00000 0.00004 0.00004 2.69896 R18 2.05292 -0.00000 0.00000 -0.00000 -0.00000 2.05292 R19 2.69109 -0.00001 0.00000 -0.00003 -0.00003 2.69106 R20 2.68998 0.00001 0.00000 -0.00001 -0.00001 2.68998 R21 2.59460 0.00000 0.00000 0.00001 0.00001 2.59460 R22 2.04827 -0.00000 0.00000 -0.00000 -0.00000 2.04827 R23 2.65296 -0.00001 0.00000 -0.00002 -0.00002 2.65294 R24 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R25 2.65341 -0.00000 0.00000 -0.00001 -0.00001 2.65341 R26 2.68509 0.00001 0.00000 0.00003 0.00003 2.68512 R27 2.59591 0.00001 0.00000 0.00001 0.00001 2.59592 R28 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R29 2.04107 -0.00001 0.00000 0.00002 0.00002 2.04108 R30 2.35522 -0.00000 0.00000 -0.00002 -0.00002 2.35521 R31 2.35508 -0.00000 0.00000 -0.00001 -0.00001 2.35507 R32 4.39172 -0.00003 0.00000 0.00016 0.00016 4.39188 R33 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R34 2.04616 -0.00000 0.00000 -0.00000 -0.00000 2.04616 R35 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R36 1.82340 -0.00000 0.00000 -0.00002 -0.00002 1.82338 A1 1.84725 0.00000 0.00000 0.00000 0.00000 1.84725 A2 1.94053 0.00000 0.00000 -0.00001 -0.00001 1.94052 A3 1.94044 0.00000 0.00000 0.00000 0.00000 1.94045 A4 1.91081 -0.00000 0.00000 0.00000 0.00000 1.91081 A5 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A6 1.91289 -0.00000 0.00000 0.00000 0.00000 1.91289 A7 2.06500 -0.00000 0.00000 0.00001 0.00001 2.06501 A8 2.17505 0.00000 0.00000 -0.00001 -0.00001 2.17504 A9 2.02635 0.00000 0.00000 0.00001 0.00001 2.02636 A10 2.08177 -0.00001 0.00000 0.00000 0.00000 2.08177 A11 2.09064 -0.00000 0.00000 -0.00001 -0.00001 2.09063 A12 2.11193 -0.00000 0.00000 0.00001 0.00001 2.11193 A13 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A14 2.12642 0.00001 0.00000 0.00002 0.00002 2.12644 A15 2.09522 -0.00001 0.00000 -0.00010 -0.00010 2.09513 A16 2.06115 -0.00000 0.00000 0.00007 0.00007 2.06122 A17 2.12646 0.00008 0.00000 -0.00002 -0.00002 2.12644 A18 2.04803 -0.00002 0.00000 -0.00001 -0.00001 2.04802 A19 2.10248 -0.00006 0.00000 0.00006 0.00006 2.10254 A20 2.21355 0.00014 0.00000 0.00023 0.00023 2.21378 A21 1.98239 -0.00005 0.00000 -0.00008 -0.00008 1.98231 A22 1.72622 -0.00010 0.00000 0.00004 0.00004 1.72626 A23 2.00169 -0.00007 0.00000 -0.00006 -0.00006 2.00163 A24 1.89625 0.00003 0.00000 -0.00020 -0.00020 1.89604 A25 2.26789 0.00020 0.00000 0.00011 0.00011 2.26800 A26 2.01538 -0.00011 0.00000 -0.00009 -0.00009 2.01529 A27 1.99509 -0.00010 0.00000 -0.00002 -0.00002 1.99507 A28 2.07315 -0.00004 0.00000 0.00001 0.00001 2.07317 A29 2.17709 0.00005 0.00000 -0.00006 -0.00006 2.17703 A30 2.03192 -0.00001 0.00000 0.00003 0.00003 2.03196 A31 2.13410 0.00001 0.00000 -0.00001 -0.00001 2.13410 A32 2.06985 -0.00001 0.00000 0.00000 0.00000 2.06985 A33 2.07920 -0.00001 0.00000 0.00000 0.00000 2.07920 A34 2.08638 -0.00000 0.00000 -0.00000 -0.00000 2.08637 A35 2.10991 0.00000 0.00000 -0.00000 -0.00000 2.10990 A36 2.08690 0.00000 0.00000 0.00000 0.00000 2.08691 A37 2.09332 0.00000 0.00000 0.00002 0.00002 2.09334 A38 2.09494 -0.00000 0.00000 -0.00002 -0.00002 2.09492 A39 2.09486 0.00000 0.00000 -0.00001 -0.00001 2.09486 A40 2.09558 -0.00000 0.00000 -0.00001 -0.00001 2.09557 A41 2.08271 0.00000 0.00000 0.00000 0.00000 2.08271 A42 2.10483 0.00000 0.00000 0.00001 0.00001 2.10483 A43 2.12448 0.00000 0.00000 -0.00001 -0.00001 2.12447 A44 2.08429 0.00000 0.00000 0.00001 0.00001 2.08429 A45 2.07424 -0.00001 0.00000 -0.00000 -0.00000 2.07424 A46 2.07862 -0.00000 0.00000 -0.00001 -0.00001 2.07861 A47 2.07909 -0.00000 0.00000 0.00000 0.00000 2.07910 A48 2.12547 0.00000 0.00000 0.00001 0.00001 2.12548 A49 2.12143 0.00001 0.00000 0.00001 0.00001 2.12143 A50 2.08523 -0.00001 0.00000 -0.00000 -0.00000 2.08523 A51 2.07642 -0.00000 0.00000 -0.00000 -0.00000 2.07641 A52 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A53 2.07755 -0.00000 0.00000 -0.00000 -0.00000 2.07755 A54 2.10769 -0.00000 0.00000 0.00000 0.00000 2.10769 A55 1.60042 -0.00001 0.00000 -0.00075 -0.00075 1.59966 A56 1.57984 -0.00001 0.00000 0.00335 0.00335 1.58320 D1 -3.13889 -0.00000 0.00000 0.00010 0.00010 -3.13879 D2 -1.06545 0.00000 0.00000 0.00010 0.00010 -1.06535 D3 1.07103 0.00000 0.00000 0.00010 0.00010 1.07114 D4 -0.00538 -0.00000 0.00000 -0.00022 -0.00022 -0.00560 D5 3.13254 0.00000 0.00000 -0.00021 -0.00021 3.13233 D6 3.14073 0.00000 0.00000 0.00010 0.00010 3.14083 D7 -0.00366 -0.00000 0.00000 0.00007 0.00007 -0.00359 D8 0.00291 -0.00000 0.00000 0.00010 0.00010 0.00301 D9 -3.14147 -0.00001 0.00000 0.00007 0.00007 -3.14140 D10 3.13813 0.00000 0.00000 -0.00003 -0.00003 3.13810 D11 -0.01095 0.00001 0.00000 -0.00004 -0.00004 -0.01099 D12 -0.00692 0.00001 0.00000 -0.00003 -0.00003 -0.00696 D13 3.12718 0.00001 0.00000 -0.00003 -0.00003 3.12715 D14 0.01082 -0.00000 0.00000 -0.00007 -0.00007 0.01075 D15 3.12178 -0.00002 0.00000 -0.00017 -0.00017 3.12160 D16 -3.12803 0.00000 0.00000 -0.00004 -0.00004 -3.12807 D17 -0.01707 -0.00002 0.00000 -0.00014 -0.00014 -0.01721 D18 -3.04229 -0.00002 0.00000 -0.00027 -0.00027 -3.04255 D19 -0.01975 0.00001 0.00000 -0.00003 -0.00003 -0.01978 D20 0.12937 0.00000 0.00000 -0.00016 -0.00016 0.12920 D21 -3.13128 0.00003 0.00000 0.00007 0.00007 -3.13121 D22 -2.64228 0.00002 0.00000 -0.00077 -0.00077 -2.64305 D23 0.95887 0.00000 0.00000 -0.00099 -0.00099 0.95788 D24 -0.52270 0.00005 0.00000 -0.00087 -0.00087 -0.52357 D25 0.62202 -0.00001 0.00000 -0.00101 -0.00101 0.62101 D26 -2.06001 -0.00003 0.00000 -0.00123 -0.00123 -2.06124 D27 2.74160 0.00002 0.00000 -0.00111 -0.00111 2.74049 D28 0.01560 -0.00001 0.00000 0.00010 0.00010 0.01570 D29 -3.10985 -0.00002 0.00000 0.00003 0.00003 -3.10981 D30 3.03986 0.00003 0.00000 0.00033 0.00033 3.04019 D31 -0.08559 0.00002 0.00000 0.00026 0.00026 -0.08533 D32 0.52978 -0.00002 0.00000 0.00006 0.00006 0.52984 D33 -2.72459 -0.00001 0.00000 0.00007 0.00007 -2.72452 D34 -3.07567 -0.00001 0.00000 0.00027 0.00027 -3.07540 D35 -0.04686 0.00001 0.00000 0.00028 0.00028 -0.04657 D36 -1.51540 -0.00001 0.00000 0.00003 0.00003 -1.51537 D37 1.51342 -0.00000 0.00000 0.00003 0.00003 1.51345 D38 -2.78216 -0.00005 0.00000 0.00865 0.00865 -2.77351 D39 -0.44544 0.00007 0.00000 0.00884 0.00884 -0.43660 D40 -3.02482 0.00001 0.00000 0.00037 0.00037 -3.02445 D41 0.16705 0.00004 0.00000 0.00076 0.00076 0.16781 D42 0.22850 -0.00001 0.00000 0.00036 0.00036 0.22886 D43 -2.86283 0.00002 0.00000 0.00076 0.00076 -2.86207 D44 -3.13004 0.00006 0.00000 0.00116 0.00116 -3.12887 D45 0.02064 0.00006 0.00000 0.00109 0.00109 0.02173 D46 -0.03457 0.00003 0.00000 0.00080 0.00080 -0.03377 D47 3.11610 0.00003 0.00000 0.00072 0.00072 3.11683 D48 3.12109 -0.00007 0.00000 -0.00117 -0.00117 3.11992 D49 -0.00008 -0.00003 0.00000 -0.00103 -0.00103 -0.00111 D50 0.02870 -0.00003 0.00000 -0.00078 -0.00078 0.02791 D51 -3.09247 -0.00000 0.00000 -0.00064 -0.00064 -3.09311 D52 0.01405 -0.00001 0.00000 -0.00022 -0.00022 0.01383 D53 -3.12783 -0.00001 0.00000 -0.00016 -0.00016 -3.12799 D54 -3.13667 -0.00000 0.00000 -0.00015 -0.00015 -3.13682 D55 0.00463 -0.00000 0.00000 -0.00009 -0.00009 0.00454 D56 0.01375 -0.00002 0.00000 -0.00041 -0.00041 0.01334 D57 -3.13960 -0.00003 0.00000 -0.00057 -0.00057 -3.14017 D58 -3.12756 -0.00002 0.00000 -0.00047 -0.00047 -3.12802 D59 0.00228 -0.00003 0.00000 -0.00063 -0.00063 0.00165 D60 -0.01937 0.00002 0.00000 0.00042 0.00042 -0.01895 D61 3.10992 0.00000 0.00000 0.00037 0.00037 3.11029 D62 3.13398 0.00003 0.00000 0.00058 0.00058 3.13456 D63 -0.01992 0.00002 0.00000 0.00053 0.00053 -0.01939 D64 -0.00160 -0.00001 0.00000 -0.00052 -0.00052 -0.00212 D65 3.13932 -0.00001 0.00000 -0.00050 -0.00050 3.13883 D66 3.12823 -0.00002 0.00000 -0.00069 -0.00069 3.12755 D67 -0.01403 -0.00002 0.00000 -0.00066 -0.00066 -0.01469 D68 -0.00271 0.00001 0.00000 0.00020 0.00020 -0.00251 D69 3.11858 -0.00002 0.00000 0.00006 0.00006 3.11864 D70 -3.13183 0.00002 0.00000 0.00025 0.00025 -3.13159 D71 -0.01055 -0.00001 0.00000 0.00010 0.00010 -0.01045 D72 1.61768 0.00001 0.00000 -0.00810 -0.00810 1.60958 D73 -0.00258 -0.00000 0.00000 -0.00007 -0.00007 -0.00266 D74 -3.13656 -0.00001 0.00000 -0.00007 -0.00007 -3.13663 D75 3.12294 0.00001 0.00000 -0.00000 -0.00000 3.12294 D76 -0.01103 0.00001 0.00000 0.00000 0.00000 -0.01103 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.016069 0.001800 NO RMS Displacement 0.001878 0.001200 NO Predicted change in Energy=-2.624217D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168684 0.292891 0.999984 2 8 0 -0.239688 -0.706743 1.419244 3 6 0 0.957899 -0.302332 1.934713 4 6 0 1.350122 1.029612 2.078807 5 6 0 2.597918 1.328546 2.619418 6 6 0 3.487951 0.327657 3.016434 7 6 0 4.763612 0.642922 3.704953 8 6 0 5.930511 -0.096390 3.666767 9 6 0 6.455029 -0.929152 2.631768 10 6 0 7.620166 -1.703148 2.898798 11 6 0 8.193128 -2.516108 1.952250 12 6 0 7.631726 -2.584721 0.667342 13 6 0 6.501687 -1.812392 0.354170 14 6 0 5.931981 -1.007057 1.310166 15 1 0 5.076281 -0.405060 1.041869 16 1 0 6.095081 -1.850619 -0.646357 17 7 0 8.215173 -3.423945 -0.319708 18 8 0 9.226902 -4.090483 -0.027391 19 8 0 7.701193 -3.474221 -1.453917 20 1 0 9.070240 -3.103445 2.182998 21 1 0 8.061721 -1.651830 3.887346 22 1 0 6.600815 0.044876 4.509920 23 1 0 4.637441 1.241990 4.596496 24 6 0 3.066869 -1.004001 2.872467 25 6 0 1.827205 -1.318623 2.340912 26 1 0 1.513342 -2.350686 2.239831 27 1 0 3.717389 -1.806505 3.196847 28 1 0 2.913395 2.357872 2.715771 29 1 0 0.699827 1.837717 1.774089 30 1 0 -2.038671 -0.245946 0.632338 31 1 0 -1.462862 0.933667 1.834935 32 1 0 -0.753226 0.905736 0.196216 33 8 0 5.155557 2.632232 2.807602 34 1 0 6.095298 2.573181 3.018344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427613 0.000000 3 C 2.397992 1.365090 0.000000 4 C 2.837429 2.444882 1.395950 0.000000 5 C 4.228763 3.692536 2.412103 1.392342 0.000000 6 C 5.074596 4.185246 2.822794 2.437662 1.396982 7 C 6.529281 5.663839 4.302407 3.800762 2.517677 8 C 7.593539 6.595092 5.269657 4.976893 3.772739 9 C 7.891585 6.807270 5.576489 5.495690 4.469302 10 C 9.210513 8.059727 6.875867 6.888673 5.873006 11 C 9.820428 8.641197 7.566350 7.708105 6.821499 12 C 9.264908 8.127197 7.166276 7.383373 6.668095 13 C 7.980219 6.913970 5.959194 6.131068 5.498750 14 C 7.225339 6.179934 5.062429 5.072698 4.276115 15 H 6.283986 5.337879 4.215305 4.125263 3.411207 16 H 7.750313 6.760507 5.953970 6.183599 5.744783 17 N 10.179058 9.049409 8.215528 8.527366 7.923268 18 O 11.328622 10.156711 9.304641 9.627830 8.961858 19 O 9.944218 8.886595 8.186312 8.549898 8.105680 20 H 10.852197 9.643768 8.585916 8.757468 7.856460 21 H 9.865048 8.711952 7.489874 7.450269 6.351647 22 H 8.529143 7.543851 6.212467 5.869395 4.609230 23 H 6.895417 6.138312 4.796774 4.146122 2.841828 24 C 4.809161 3.624022 2.412359 2.777175 2.392640 25 C 3.656559 2.344337 1.397691 2.410502 2.771113 26 H 3.964718 2.539494 2.144148 3.388066 3.854496 27 H 5.753901 4.475244 3.386784 3.859732 3.378636 28 H 4.885841 4.584188 3.392742 2.147980 1.080890 29 H 2.545006 2.735485 2.161530 1.081097 2.139296 30 H 1.087376 2.016902 3.267842 3.899133 5.284455 31 H 1.092830 2.088036 2.719877 2.825165 4.154669 32 H 1.092807 2.087967 2.722085 2.825521 4.157023 33 O 6.981119 6.494995 5.195569 4.192955 2.876896 34 H 7.876480 7.310750 5.986293 5.077601 3.733621 6 7 8 9 10 6 C 0.000000 7 C 1.483497 0.000000 8 C 2.562976 1.381916 0.000000 9 C 3.245164 2.546377 1.428228 0.000000 10 C 4.605780 3.783362 2.454869 1.424050 0.000000 11 C 5.599837 4.981267 3.730153 2.449727 1.373005 12 C 5.583105 5.279285 4.252350 2.825685 2.399313 13 C 4.555224 4.503024 3.774149 2.443305 2.781737 14 C 3.265899 3.134091 2.526437 1.423475 2.420385 15 H 2.637911 2.878897 2.777602 2.168732 3.406548 16 H 4.995803 5.188878 4.659124 3.424145 3.862092 17 N 6.895722 6.682108 5.673119 4.246564 3.697831 18 O 7.856232 7.500431 6.361272 4.974778 4.104090 19 O 7.224245 7.224555 6.384862 4.972235 4.699936 20 H 6.605227 5.907508 4.593675 3.430491 2.139139 21 H 5.059272 4.022024 2.647660 2.163376 1.083896 22 H 3.464158 2.093071 1.086357 2.120716 2.586575 23 H 2.157296 1.081503 2.080309 3.446395 4.522461 24 C 1.404048 2.506856 3.107268 3.397524 4.606736 25 C 2.434059 3.785598 4.482060 4.653283 5.832451 26 H 3.416974 4.655376 5.160366 5.157000 6.176313 27 H 2.154028 2.711540 2.836058 2.929802 3.915506 28 H 2.131263 2.709767 4.003845 4.832676 6.219250 29 H 3.405487 4.655118 5.889232 6.443100 7.854539 30 H 6.046195 7.516788 8.528656 8.752567 10.027632 31 H 5.125791 6.507724 7.686259 8.173007 9.517667 32 H 5.125952 6.543379 7.597454 7.826728 9.177359 33 O 2.852295 2.217254 2.963797 3.795129 4.987798 34 H 3.441024 2.443506 2.752130 3.541919 4.541641 11 12 13 14 15 11 C 0.000000 12 C 1.403877 0.000000 13 C 2.431059 1.404122 0.000000 14 C 2.793258 2.406529 1.373702 0.000000 15 H 3.872990 3.379570 2.117852 1.080095 0.000000 16 H 3.405501 2.150811 1.080668 2.136862 2.444934 17 N 2.446722 1.420905 2.446885 3.702809 4.562915 18 O 2.732458 2.300990 3.572406 4.706705 5.652726 19 O 3.572388 2.301255 2.733069 4.105747 4.747511 20 H 1.080525 2.153047 3.407182 3.873673 4.953298 21 H 2.123403 3.379883 3.865594 3.404905 4.308599 22 H 3.954209 4.768958 4.552969 3.433996 3.814974 23 H 5.810184 6.248817 5.549954 4.187363 3.942173 24 C 5.423265 5.310290 4.335123 3.263382 2.783443 25 C 6.489222 6.172221 5.103110 4.243666 3.616436 26 H 6.688020 6.321560 5.359950 4.711049 4.232624 27 H 4.699447 4.725046 3.979091 3.017134 2.907673 28 H 7.225941 7.133578 5.986994 4.733955 3.887649 29 H 8.668166 8.296631 7.000075 5.973559 4.971876 30 H 10.563404 9.949255 8.687281 8.035548 7.128505 31 H 10.254406 9.821093 8.553803 7.663256 6.721721 32 H 9.738065 9.094651 7.748996 7.042134 6.034606 33 O 6.038532 6.158630 5.252245 4.011181 3.514149 34 H 5.606988 5.872971 5.147449 3.970221 3.716823 16 17 18 19 20 16 H 0.000000 17 N 2.660233 0.000000 18 O 3.899796 1.246322 0.000000 19 O 2.422361 1.246248 2.177738 0.000000 20 H 4.292597 2.664094 2.425821 3.903705 0.000000 21 H 4.945872 4.567630 4.757083 5.655102 2.455422 22 H 5.516870 6.161507 6.677178 7.011577 4.628665 23 H 6.259109 7.664213 8.418951 8.260551 6.660141 24 C 4.718999 6.523124 7.475397 6.804156 6.397148 25 C 5.236560 7.233077 8.249095 7.317859 7.461372 26 H 5.438058 7.253803 8.225946 7.293531 7.594510 27 H 4.519467 5.933998 6.779897 6.346777 5.600264 28 H 6.256071 8.411443 9.432210 8.621056 8.247215 29 H 6.969301 9.410074 10.540394 9.362470 9.728623 30 H 8.388561 10.777169 11.921780 10.470873 11.574876 31 H 8.428022 10.830310 11.957482 10.687653 11.285639 32 H 7.430123 9.972185 11.163116 9.663548 10.794504 33 O 5.736592 7.471184 8.355114 7.869534 6.972292 34 H 5.744567 7.183452 7.967928 7.690975 6.463139 21 22 23 24 25 21 H 0.000000 22 H 2.323930 0.000000 23 H 4.539028 2.301177 0.000000 24 C 5.137919 4.033631 3.237815 0.000000 25 C 6.432081 5.417664 4.420613 1.385028 0.000000 26 H 6.788517 6.064190 5.312361 2.151100 1.083458 27 H 4.401583 3.669594 3.478338 1.082779 2.131536 28 H 6.629898 4.708077 2.784718 3.369020 3.851875 29 H 8.416667 6.746905 4.881156 3.858068 3.399229 30 H 10.704648 9.474225 7.905629 5.626665 4.360603 31 H 10.080419 8.542154 6.703356 5.034827 4.019125 32 H 9.892869 8.569192 6.966694 5.040093 4.025683 33 O 5.288177 3.417758 2.324083 4.193927 5.187001 34 H 4.740538 2.978704 2.527445 4.689232 5.815640 26 27 28 29 30 26 H 0.000000 27 H 2.463703 0.000000 28 H 4.935300 4.268474 0.000000 29 H 4.292021 4.940676 2.461140 0.000000 30 H 4.430661 6.491862 5.970219 3.625550 0.000000 31 H 4.450697 6.016506 4.685708 2.344831 1.780247 32 H 4.462956 6.028800 4.679847 2.338725 1.780153 33 O 6.198191 4.682118 2.260751 4.642514 8.048143 34 H 6.770884 4.986779 3.203500 5.585713 8.933194 31 32 33 34 31 H 0.000000 32 H 1.785991 0.000000 33 O 6.901788 6.686841 0.000000 34 H 7.823953 7.592566 0.964889 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.612361 -2.205264 0.393926 2 8 0 4.452326 -2.148498 -0.436240 3 6 0 3.637275 -1.058007 -0.336280 4 6 0 3.851084 0.015154 0.530489 5 6 0 2.952976 1.078960 0.548791 6 6 0 1.823272 1.103822 -0.272615 7 6 0 0.933884 2.288979 -0.344415 8 6 0 -0.417744 2.294395 -0.632107 9 6 0 -1.414105 1.304053 -0.374572 10 6 0 -2.722306 1.493588 -0.904292 11 6 0 -3.737867 0.595094 -0.688683 12 6 0 -3.497853 -0.546465 0.092410 13 6 0 -2.230221 -0.753644 0.659633 14 6 0 -1.218932 0.147917 0.432607 15 1 0 -0.257801 -0.019510 0.896074 16 1 0 -2.064545 -1.620626 1.283121 17 7 0 -4.540848 -1.484004 0.320781 18 8 0 -5.663494 -1.275232 -0.178617 19 8 0 -4.308315 -2.493013 1.014296 20 1 0 -4.719126 0.754988 -1.111884 21 1 0 -2.916193 2.374940 -1.504673 22 1 0 -0.806819 3.227186 -1.030468 23 1 0 1.452517 3.204544 -0.594231 24 6 0 1.635460 0.018982 -1.143935 25 6 0 2.521591 -1.044930 -1.178075 26 1 0 2.366769 -1.873453 -1.858854 27 1 0 0.787319 0.016897 -1.817035 28 1 0 3.104379 1.903287 1.231348 29 1 0 4.704888 0.034025 1.193386 30 1 0 6.106563 -3.142538 0.149658 31 1 0 6.288041 -1.371935 0.185848 32 1 0 5.340894 -2.201597 1.452472 33 8 0 1.223220 3.060551 1.714026 34 1 0 0.395909 3.555553 1.674767 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5540813 0.1544591 0.1311238 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1418.9784829273 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.02D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.27D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000011 0.000030 -0.000024 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= 20877132. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 323. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1275 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1937. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-14 for 1832 1806. Error on total polarization charges = 0.02540 SCF Done: E(RB3LYP) = -935.941710605 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 0.000003362 -0.000000997 0.000000094 2 8 -0.000006974 -0.000000571 0.000001209 3 6 0.000007519 0.000004628 -0.000002382 4 6 -0.000000990 -0.000002883 -0.000008792 5 6 -0.000008154 -0.000020833 0.000012875 6 6 -0.000097579 0.000154828 0.000083963 7 6 0.000020047 -0.000108549 0.000004685 8 6 0.000059460 0.000109377 -0.000076140 9 6 0.000004620 -0.000095922 0.000045471 10 6 -0.000001934 0.000020941 -0.000003321 11 6 0.000024283 0.000021033 -0.000021385 12 6 -0.000028502 -0.000021948 0.000026059 13 6 0.000021656 0.000019212 -0.000014087 14 6 -0.000020158 -0.000050851 0.000010799 15 1 0.000014651 0.000002869 -0.000003907 16 1 -0.000001162 -0.000000279 0.000000719 17 7 0.000030583 0.000023680 -0.000021878 18 8 0.000005659 0.000011644 -0.000005258 19 8 -0.000006178 -0.000003441 0.000005669 20 1 -0.000011582 -0.000015434 0.000004539 21 1 -0.000022722 -0.000031583 0.000011303 22 1 0.000003124 0.000005871 -0.000004448 23 1 0.000029123 0.000015514 -0.000027868 24 6 0.000006277 -0.000002104 -0.000002211 25 6 -0.000001660 0.000003281 -0.000009519 26 1 0.000002346 -0.000000200 -0.000010338 27 1 0.000004271 -0.000000768 -0.000009141 28 1 0.000009596 -0.000017924 -0.000036034 29 1 -0.000000864 0.000000412 0.000000320 30 1 0.000000401 0.000002688 -0.000002512 31 1 0.000000449 0.000002116 -0.000000814 32 1 0.000000386 0.000003166 -0.000000886 33 8 -0.000034932 -0.000028375 0.000033362 34 1 -0.000004425 0.000001404 0.000019853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154828 RMS 0.000032300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179166 RMS 0.000026850 Search for a saddle point. Step number 89 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 35 36 41 42 43 44 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 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 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01610 0.00131 0.00186 0.00427 0.00454 Eigenvalues --- 0.00635 0.01274 0.01481 0.01524 0.01733 Eigenvalues --- 0.01746 0.01799 0.01841 0.01903 0.02012 Eigenvalues --- 0.02090 0.02267 0.02299 0.02329 0.02427 Eigenvalues --- 0.02544 0.02551 0.02698 0.02796 0.02919 Eigenvalues --- 0.03060 0.03127 0.03626 0.04474 0.05790 Eigenvalues --- 0.08520 0.08557 0.09750 0.10851 0.10905 Eigenvalues --- 0.10984 0.11240 0.11254 0.11561 0.11794 Eigenvalues --- 0.12422 0.12541 0.12726 0.12806 0.14600 Eigenvalues --- 0.17348 0.17551 0.17594 0.18272 0.18423 Eigenvalues --- 0.18997 0.19165 0.19777 0.20043 0.21882 Eigenvalues --- 0.21973 0.23269 0.24872 0.25325 0.27254 Eigenvalues --- 0.27992 0.31623 0.32105 0.32444 0.32882 Eigenvalues --- 0.33068 0.33818 0.34173 0.34725 0.35146 Eigenvalues --- 0.35340 0.35492 0.35523 0.35594 0.35866 Eigenvalues --- 0.36137 0.36516 0.36529 0.37173 0.38712 Eigenvalues --- 0.39272 0.40357 0.40758 0.42814 0.43608 Eigenvalues --- 0.43712 0.44279 0.45571 0.46118 0.48493 Eigenvalues --- 0.48560 0.51837 0.51878 0.52131 0.64429 Eigenvalues --- 1.05652 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D32 D36 1 0.80497 0.23236 -0.20033 -0.17590 -0.17201 D26 D33 D37 D35 D41 1 -0.16860 -0.14175 -0.13786 0.12081 0.12013 RFO step: Lambda0=3.905515328D-09 Lambda=-2.10097182D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065257 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69780 -0.00000 0.00000 -0.00001 -0.00001 2.69779 R2 2.05484 0.00000 0.00000 -0.00000 -0.00000 2.05484 R3 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R4 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R5 2.57965 0.00000 0.00000 0.00001 0.00001 2.57965 R6 2.63796 -0.00001 0.00000 -0.00001 -0.00001 2.63795 R7 2.64125 -0.00001 0.00000 -0.00000 -0.00000 2.64125 R8 2.63114 0.00001 0.00000 0.00001 0.00001 2.63115 R9 2.04298 0.00000 0.00000 -0.00000 -0.00000 2.04298 R10 2.63991 -0.00001 0.00000 -0.00002 -0.00002 2.63989 R11 2.04259 -0.00002 0.00000 -0.00001 -0.00001 2.04257 R12 2.80340 0.00004 0.00000 0.00003 0.00003 2.80344 R13 2.65327 0.00000 0.00000 0.00001 0.00001 2.65327 R14 2.61144 0.00006 0.00000 0.00006 0.00006 2.61150 R15 2.04374 -0.00001 0.00000 -0.00002 -0.00002 2.04373 R16 4.19000 -0.00002 0.00000 -0.00091 -0.00091 4.18909 R17 2.69896 0.00005 0.00000 -0.00002 -0.00002 2.69894 R18 2.05292 -0.00000 0.00000 -0.00000 -0.00000 2.05291 R19 2.69106 -0.00000 0.00000 0.00000 0.00000 2.69107 R20 2.68998 0.00001 0.00000 0.00001 0.00001 2.68999 R21 2.59460 0.00001 0.00000 -0.00000 -0.00000 2.59460 R22 2.04827 -0.00000 0.00000 0.00000 0.00000 2.04827 R23 2.65294 -0.00001 0.00000 0.00001 0.00001 2.65295 R24 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 R25 2.65341 -0.00001 0.00000 0.00001 0.00001 2.65342 R26 2.68512 0.00001 0.00000 -0.00003 -0.00003 2.68510 R27 2.59592 0.00000 0.00000 -0.00001 -0.00001 2.59591 R28 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R29 2.04108 -0.00001 0.00000 0.00000 0.00000 2.04109 R30 2.35521 -0.00000 0.00000 0.00001 0.00001 2.35522 R31 2.35507 -0.00000 0.00000 0.00001 0.00001 2.35508 R32 4.39188 -0.00003 0.00000 -0.00116 -0.00116 4.39072 R33 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R34 2.04616 0.00000 0.00000 -0.00000 -0.00000 2.04615 R35 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R36 1.82338 -0.00000 0.00000 -0.00001 -0.00001 1.82337 A1 1.84725 0.00000 0.00000 -0.00000 -0.00000 1.84725 A2 1.94052 0.00000 0.00000 0.00000 0.00000 1.94052 A3 1.94045 0.00000 0.00000 0.00000 0.00000 1.94045 A4 1.91081 0.00000 0.00000 -0.00000 -0.00000 1.91081 A5 1.91069 -0.00000 0.00000 0.00000 0.00000 1.91069 A6 1.91289 -0.00000 0.00000 -0.00000 -0.00000 1.91289 A7 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 A8 2.17504 0.00000 0.00000 0.00001 0.00001 2.17505 A9 2.02636 0.00000 0.00000 -0.00000 -0.00000 2.02636 A10 2.08177 -0.00000 0.00000 -0.00000 -0.00000 2.08177 A11 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A12 2.11193 -0.00000 0.00000 -0.00000 -0.00000 2.11193 A13 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A14 2.12644 0.00001 0.00000 0.00001 0.00001 2.12645 A15 2.09513 -0.00001 0.00000 -0.00003 -0.00003 2.09510 A16 2.06122 -0.00000 0.00000 0.00002 0.00002 2.06124 A17 2.12644 0.00007 0.00000 0.00007 0.00007 2.12651 A18 2.04802 -0.00002 0.00000 -0.00001 -0.00001 2.04800 A19 2.10254 -0.00005 0.00000 -0.00004 -0.00004 2.10250 A20 2.21378 0.00011 0.00000 0.00003 0.00003 2.21382 A21 1.98231 -0.00004 0.00000 -0.00003 -0.00003 1.98228 A22 1.72626 -0.00008 0.00000 0.00021 0.00021 1.72647 A23 2.00163 -0.00006 0.00000 -0.00006 -0.00006 2.00157 A24 1.89604 0.00002 0.00000 0.00004 0.00004 1.89609 A25 2.26800 0.00018 0.00000 0.00006 0.00006 2.26806 A26 2.01529 -0.00009 0.00000 -0.00003 -0.00003 2.01526 A27 1.99507 -0.00009 0.00000 0.00003 0.00003 1.99510 A28 2.07317 -0.00004 0.00000 0.00005 0.00005 2.07322 A29 2.17703 0.00005 0.00000 -0.00006 -0.00006 2.17697 A30 2.03196 -0.00001 0.00000 -0.00000 -0.00000 2.03196 A31 2.13410 0.00001 0.00000 -0.00001 -0.00001 2.13409 A32 2.06985 -0.00000 0.00000 0.00000 0.00000 2.06986 A33 2.07920 -0.00001 0.00000 0.00000 0.00000 2.07921 A34 2.08637 -0.00000 0.00000 0.00001 0.00001 2.08639 A35 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A36 2.08691 0.00000 0.00000 -0.00001 -0.00001 2.08690 A37 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A38 2.09492 0.00000 0.00000 0.00001 0.00001 2.09493 A39 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A40 2.09557 0.00000 0.00000 -0.00001 -0.00001 2.09556 A41 2.08271 -0.00000 0.00000 0.00000 0.00000 2.08271 A42 2.10483 -0.00000 0.00000 0.00000 0.00000 2.10484 A43 2.12447 0.00001 0.00000 0.00001 0.00001 2.12449 A44 2.08429 0.00000 0.00000 -0.00004 -0.00004 2.08425 A45 2.07424 -0.00001 0.00000 0.00003 0.00003 2.07426 A46 2.07861 0.00000 0.00000 0.00001 0.00001 2.07862 A47 2.07910 -0.00000 0.00000 0.00000 0.00000 2.07910 A48 2.12548 0.00000 0.00000 -0.00001 -0.00001 2.12547 A49 2.12143 0.00001 0.00000 0.00001 0.00001 2.12144 A50 2.08523 -0.00001 0.00000 -0.00000 -0.00000 2.08523 A51 2.07641 -0.00000 0.00000 -0.00001 -0.00001 2.07640 A52 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09791 A53 2.07755 -0.00000 0.00000 0.00000 0.00000 2.07756 A54 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A55 1.59966 -0.00000 0.00000 -0.00014 -0.00014 1.59952 A56 1.58320 -0.00001 0.00000 0.00102 0.00102 1.58422 D1 -3.13879 -0.00000 0.00000 0.00001 0.00001 -3.13878 D2 -1.06535 0.00000 0.00000 0.00001 0.00001 -1.06534 D3 1.07114 0.00000 0.00000 0.00001 0.00001 1.07114 D4 -0.00560 -0.00000 0.00000 0.00006 0.00006 -0.00554 D5 3.13233 0.00000 0.00000 0.00007 0.00007 3.13240 D6 3.14083 0.00000 0.00000 -0.00001 -0.00001 3.14082 D7 -0.00359 -0.00000 0.00000 -0.00002 -0.00002 -0.00361 D8 0.00301 -0.00000 0.00000 -0.00002 -0.00002 0.00299 D9 -3.14140 -0.00001 0.00000 -0.00003 -0.00003 -3.14143 D10 3.13810 0.00000 0.00000 -0.00000 -0.00000 3.13810 D11 -0.01099 0.00001 0.00000 0.00004 0.00004 -0.01094 D12 -0.00696 0.00001 0.00000 0.00001 0.00001 -0.00695 D13 3.12715 0.00001 0.00000 0.00005 0.00005 3.12720 D14 0.01075 -0.00000 0.00000 0.00001 0.00001 0.01076 D15 3.12160 -0.00002 0.00000 -0.00006 -0.00006 3.12154 D16 -3.12807 0.00000 0.00000 0.00001 0.00001 -3.12805 D17 -0.01721 -0.00002 0.00000 -0.00006 -0.00006 -0.01727 D18 -3.04255 -0.00001 0.00000 -0.00010 -0.00010 -3.04265 D19 -0.01978 0.00001 0.00000 0.00002 0.00002 -0.01976 D20 0.12920 0.00001 0.00000 -0.00003 -0.00003 0.12917 D21 -3.13121 0.00003 0.00000 0.00009 0.00009 -3.13112 D22 -2.64305 0.00001 0.00000 0.00002 0.00002 -2.64303 D23 0.95788 -0.00000 0.00000 0.00019 0.00019 0.95808 D24 -0.52357 0.00004 0.00000 0.00031 0.00031 -0.52326 D25 0.62101 -0.00001 0.00000 -0.00011 -0.00011 0.62091 D26 -2.06124 -0.00002 0.00000 0.00007 0.00007 -2.06117 D27 2.74049 0.00002 0.00000 0.00018 0.00018 2.74068 D28 0.01570 -0.00001 0.00000 -0.00003 -0.00003 0.01567 D29 -3.10981 -0.00002 0.00000 -0.00004 -0.00004 -3.10985 D30 3.04019 0.00002 0.00000 0.00009 0.00009 3.04028 D31 -0.08533 0.00001 0.00000 0.00009 0.00009 -0.08524 D32 0.52984 -0.00002 0.00000 -0.00064 -0.00064 0.52920 D33 -2.72452 -0.00001 0.00000 0.00004 0.00004 -2.72448 D34 -3.07540 -0.00000 0.00000 -0.00081 -0.00081 -3.07621 D35 -0.04657 0.00001 0.00000 -0.00013 -0.00013 -0.04671 D36 -1.51537 -0.00002 0.00000 -0.00102 -0.00102 -1.51639 D37 1.51345 -0.00001 0.00000 -0.00034 -0.00034 1.51311 D38 -2.77351 -0.00005 0.00000 0.00243 0.00243 -2.77108 D39 -0.43660 0.00005 0.00000 0.00263 0.00263 -0.43398 D40 -3.02445 0.00000 0.00000 0.00112 0.00112 -3.02333 D41 0.16781 0.00003 0.00000 0.00128 0.00128 0.16910 D42 0.22886 -0.00001 0.00000 0.00045 0.00045 0.22931 D43 -2.86207 0.00001 0.00000 0.00061 0.00061 -2.86145 D44 -3.12887 0.00005 0.00000 0.00031 0.00031 -3.12856 D45 0.02173 0.00004 0.00000 0.00037 0.00037 0.02209 D46 -0.03377 0.00003 0.00000 0.00016 0.00016 -0.03361 D47 3.11683 0.00002 0.00000 0.00022 0.00022 3.11704 D48 3.11992 -0.00005 0.00000 -0.00035 -0.00035 3.11957 D49 -0.00111 -0.00002 0.00000 -0.00012 -0.00012 -0.00123 D50 0.02791 -0.00003 0.00000 -0.00020 -0.00020 0.02772 D51 -3.09311 0.00001 0.00000 0.00004 0.00004 -3.09307 D52 0.01383 -0.00001 0.00000 -0.00002 -0.00002 0.01381 D53 -3.12799 -0.00001 0.00000 0.00004 0.00004 -3.12795 D54 -3.13682 -0.00000 0.00000 -0.00008 -0.00008 -3.13690 D55 0.00454 -0.00000 0.00000 -0.00001 -0.00001 0.00453 D56 0.01334 -0.00001 0.00000 -0.00009 -0.00009 0.01325 D57 -3.14017 -0.00003 0.00000 -0.00023 -0.00023 -3.14039 D58 -3.12802 -0.00001 0.00000 -0.00016 -0.00016 -3.12818 D59 0.00165 -0.00003 0.00000 -0.00029 -0.00029 0.00136 D60 -0.01895 0.00001 0.00000 0.00006 0.00006 -0.01889 D61 3.11029 0.00000 0.00000 -0.00004 -0.00004 3.11025 D62 3.13456 0.00002 0.00000 0.00019 0.00019 3.13475 D63 -0.01939 0.00001 0.00000 0.00009 0.00009 -0.01929 D64 -0.00212 -0.00001 0.00000 0.00018 0.00018 -0.00195 D65 3.13883 -0.00000 0.00000 0.00018 0.00018 3.13901 D66 3.12755 -0.00002 0.00000 0.00005 0.00005 3.12759 D67 -0.01469 -0.00002 0.00000 0.00005 0.00005 -0.01464 D68 -0.00251 0.00001 0.00000 0.00009 0.00009 -0.00242 D69 3.11864 -0.00002 0.00000 -0.00015 -0.00015 3.11849 D70 -3.13159 0.00002 0.00000 0.00019 0.00019 -3.13140 D71 -0.01045 -0.00001 0.00000 -0.00004 -0.00004 -0.01049 D72 1.60958 0.00002 0.00000 -0.00229 -0.00229 1.60729 D73 -0.00266 0.00000 0.00000 0.00002 0.00002 -0.00264 D74 -3.13663 -0.00000 0.00000 -0.00002 -0.00002 -3.13665 D75 3.12294 0.00001 0.00000 0.00003 0.00003 3.12297 D76 -0.01103 0.00000 0.00000 -0.00002 -0.00002 -0.01104 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002382 0.001800 NO RMS Displacement 0.000653 0.001200 YES Predicted change in Energy=-1.030956D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168691 0.292455 1.000134 2 8 0 -0.239506 -0.707032 1.419316 3 6 0 0.958028 -0.302425 1.934763 4 6 0 1.349998 1.029577 2.078964 5 6 0 2.597761 1.328708 2.619554 6 6 0 3.488011 0.327973 3.016434 7 6 0 4.763731 0.643353 3.704831 8 6 0 5.930767 -0.095793 3.666474 9 6 0 6.455036 -0.928969 2.631693 10 6 0 7.619626 -1.703685 2.899026 11 6 0 8.192482 -2.516789 1.952538 12 6 0 7.631526 -2.584858 0.667400 13 6 0 6.501962 -1.811923 0.353980 14 6 0 5.932334 -1.006480 1.309924 15 1 0 5.077097 -0.403905 1.041436 16 1 0 6.095728 -1.849710 -0.646714 17 7 0 8.215029 -3.424008 -0.319660 18 8 0 9.226311 -4.091138 -0.027113 19 8 0 7.701556 -3.473640 -1.454136 20 1 0 9.069144 -3.104706 2.183521 21 1 0 8.060800 -1.652853 3.887769 22 1 0 6.601098 0.045515 4.509597 23 1 0 4.637543 1.242184 4.596517 24 6 0 3.067189 -1.003757 2.872328 25 6 0 1.827561 -1.318581 2.340809 26 1 0 1.513921 -2.350699 2.239603 27 1 0 3.717894 -1.806167 3.196565 28 1 0 2.913031 2.358089 2.715922 29 1 0 0.699536 1.837583 1.774341 30 1 0 -2.038599 -0.246519 0.632503 31 1 0 -1.462950 0.933148 1.835120 32 1 0 -0.753372 0.905405 0.196373 33 8 0 5.155301 2.632659 2.808500 34 1 0 6.095441 2.572478 3.017108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427610 0.000000 3 C 2.397988 1.365093 0.000000 4 C 2.837431 2.444886 1.395946 0.000000 5 C 4.228771 3.692545 2.412106 1.392347 0.000000 6 C 5.074604 4.185261 2.822805 2.437663 1.396971 7 C 6.529330 5.663877 4.302443 3.800814 2.517730 8 C 7.593577 6.595119 5.269692 4.976956 3.772820 9 C 7.891455 6.807055 5.576322 5.495710 4.469432 10 C 9.210042 8.059083 6.875334 6.888502 5.873043 11 C 9.819902 8.640484 7.565781 7.707937 6.821559 12 C 9.264635 8.126793 7.165981 7.383377 6.668261 13 C 7.980278 6.913980 5.959250 6.131266 5.499016 14 C 7.225493 6.180068 5.062592 5.072943 4.276402 15 H 6.284624 5.338628 4.216048 4.125846 3.411673 16 H 7.750662 6.760872 5.954333 6.183977 5.745140 17 N 10.178808 9.049041 8.215275 8.527394 7.923445 18 O 11.328159 10.156083 9.304182 9.627751 8.961989 19 O 9.944254 8.886580 8.186355 8.550090 8.105937 20 H 10.851468 9.642812 8.585153 8.757194 7.856467 21 H 9.864389 8.711080 7.489143 7.449971 6.351604 22 H 8.529181 7.543874 6.212493 5.869447 4.609290 23 H 6.895528 6.138376 4.796831 4.146231 2.841932 24 C 4.809154 3.624020 2.412355 2.777161 2.392624 25 C 3.656552 2.344336 1.397689 2.410493 2.771109 26 H 3.964713 2.539492 2.144148 3.388059 3.854492 27 H 5.753888 4.475235 3.386775 3.859716 3.378621 28 H 4.885819 4.584172 3.392724 2.147960 1.080882 29 H 2.545013 2.735490 2.161525 1.081096 2.139298 30 H 1.087376 2.016899 3.267840 3.899136 5.284463 31 H 1.092831 2.088037 2.719872 2.825143 4.154657 32 H 1.092808 2.087965 2.722084 2.825550 4.157053 33 O 6.981376 6.495175 5.195694 4.193140 2.876978 34 H 7.876186 7.310245 5.985779 5.077390 3.733468 6 7 8 9 10 6 C 0.000000 7 C 1.483515 0.000000 8 C 2.563042 1.381948 0.000000 9 C 3.245175 2.546435 1.428220 0.000000 10 C 4.605612 3.783390 2.454901 1.424051 0.000000 11 C 5.599696 4.981301 3.730168 2.449723 1.373005 12 C 5.583123 5.279354 4.252349 2.825694 2.399326 13 C 4.555405 4.503113 3.774120 2.443315 2.781753 14 C 3.266138 3.134193 2.526397 1.423482 2.420392 15 H 2.638457 2.878997 2.777500 2.168715 3.406541 16 H 4.996113 5.188981 4.659080 3.424153 3.862106 17 N 6.895765 6.682170 5.673106 4.246560 3.697831 18 O 7.856195 7.500495 6.361287 4.974789 4.104103 19 O 7.224418 7.224637 6.384840 4.972239 4.699944 20 H 6.605003 5.907529 4.593704 3.430488 2.139137 21 H 5.058982 4.022026 2.647725 2.163380 1.083896 22 H 3.464192 2.093078 1.086356 2.120726 2.586704 23 H 2.157283 1.081493 2.080286 3.446407 4.522437 24 C 1.404052 2.506848 3.107273 3.397205 4.606006 25 C 2.434071 3.785608 4.482064 4.652949 5.831631 26 H 3.416985 4.655374 5.160339 5.156517 6.175201 27 H 2.154030 2.711504 2.836019 2.929249 3.914402 28 H 2.131262 2.709862 4.003975 4.832974 6.219612 29 H 3.405482 4.655176 5.889302 6.443185 7.854498 30 H 6.046205 7.516832 8.528686 8.752390 10.027052 31 H 5.125793 6.507792 7.686327 8.172913 9.517246 32 H 5.125964 6.543423 7.597481 7.826676 9.177079 33 O 2.852134 2.216772 2.963430 3.795493 4.988484 34 H 3.440421 2.442937 2.751084 3.540902 4.541218 11 12 13 14 15 11 C 0.000000 12 C 1.403882 0.000000 13 C 2.431066 1.404129 0.000000 14 C 2.793252 2.406526 1.373696 0.000000 15 H 3.872984 3.379581 2.117864 1.080098 0.000000 16 H 3.405508 2.150817 1.080668 2.136859 2.444956 17 N 2.446720 1.420892 2.446877 3.702793 4.562917 18 O 2.732470 2.300992 3.572412 4.706704 5.652738 19 O 3.572394 2.301250 2.733059 4.105733 4.747518 20 H 1.080525 2.153047 3.407189 3.873668 4.953294 21 H 2.123404 3.379895 3.865611 3.404916 4.308592 22 H 3.954296 4.768975 4.552918 3.433927 3.814800 23 H 5.810172 6.248852 5.550022 4.187442 3.942261 24 C 5.422537 5.309874 4.335075 3.263460 2.784191 25 C 6.488349 6.171691 5.103028 4.243735 3.617248 26 H 6.686791 6.320740 5.359702 4.711009 4.233419 27 H 4.698353 4.724357 3.978864 3.017061 2.908324 28 H 7.226326 7.133958 5.987336 4.734273 3.887891 29 H 8.668134 8.296734 7.000319 5.973822 4.972370 30 H 10.562748 9.948888 8.687303 8.035683 7.129175 31 H 10.253937 9.820867 8.553889 7.663433 6.722341 32 H 9.737753 9.094522 7.749102 7.042298 6.035131 33 O 6.039367 6.159423 5.252854 4.011589 3.514165 34 H 5.606383 5.871866 5.145919 3.968631 3.714723 16 17 18 19 20 16 H 0.000000 17 N 2.660228 0.000000 18 O 3.899801 1.246330 0.000000 19 O 2.422346 1.246255 2.177745 0.000000 20 H 4.292604 2.664092 2.425831 3.903711 0.000000 21 H 4.945887 4.567629 4.757095 5.655110 2.455421 22 H 5.516777 6.161500 6.677228 7.011531 4.628798 23 H 6.259200 7.664238 8.418971 8.260604 6.660112 24 C 4.719253 6.522779 7.474855 6.804114 6.396241 25 C 5.236854 7.232610 8.248371 7.317766 7.460261 26 H 5.438270 7.253045 8.224846 7.293253 7.592962 27 H 4.519600 5.933419 6.779074 6.346577 5.598958 28 H 6.256393 8.411811 9.432617 8.621392 8.247624 29 H 6.969686 9.410196 10.540439 9.362715 9.728514 30 H 8.388915 10.776823 11.921173 10.470864 11.573973 31 H 8.428370 10.830104 11.957076 10.687710 11.284974 32 H 7.430453 9.972077 11.162861 9.663645 10.794053 33 O 5.737120 7.471983 8.356032 7.870220 6.973243 34 H 5.742765 7.182236 7.967020 7.689420 6.462832 21 22 23 24 25 21 H 0.000000 22 H 2.324189 0.000000 23 H 4.538970 2.301113 0.000000 24 C 5.136983 4.033625 3.237760 0.000000 25 C 6.431026 5.417661 4.420603 1.385028 0.000000 26 H 6.787126 6.064165 5.312332 2.151102 1.083458 27 H 4.400239 3.669557 3.478228 1.082778 2.131529 28 H 6.630264 4.708196 2.784928 3.369011 3.851863 29 H 8.416527 6.746967 4.881299 3.858053 3.399220 30 H 10.703850 9.474255 7.905727 5.626660 4.360599 31 H 10.079811 8.542224 6.703494 5.034835 4.019138 32 H 9.892458 8.569221 6.966825 5.040072 4.025660 33 O 5.288890 3.417218 2.323467 4.193782 5.186991 34 H 4.740687 2.978046 2.527782 4.688361 5.814853 26 27 28 29 30 26 H 0.000000 27 H 2.463694 0.000000 28 H 4.935288 4.268471 0.000000 29 H 4.292016 4.940660 2.461109 0.000000 30 H 4.430659 6.491851 5.970197 3.625557 0.000000 31 H 4.450732 6.016521 4.685667 2.344791 1.780246 32 H 4.462916 6.028764 4.679843 2.338778 1.780153 33 O 6.198157 4.681870 2.260914 4.642786 8.048405 34 H 6.769972 4.985727 3.203812 5.585725 8.932844 31 32 33 34 31 H 0.000000 32 H 1.785990 0.000000 33 O 6.901959 6.687229 0.000000 34 H 7.823923 7.592228 0.964885 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.612069 -2.205753 0.393614 2 8 0 4.451903 -2.148867 -0.436356 3 6 0 3.637034 -1.058243 -0.336319 4 6 0 3.851179 0.014967 0.530298 5 6 0 2.953234 1.078916 0.548682 6 6 0 1.823363 1.103875 -0.272475 7 6 0 0.934009 2.289085 -0.344170 8 6 0 -0.417709 2.294596 -0.631589 9 6 0 -1.414023 1.304115 -0.374453 10 6 0 -2.721966 1.493222 -0.904966 11 6 0 -3.737525 0.594705 -0.689442 12 6 0 -3.497783 -0.546452 0.092331 13 6 0 -2.230381 -0.753261 0.660220 14 6 0 -1.219083 0.148294 0.433245 15 1 0 -0.258172 -0.018736 0.897316 16 1 0 -2.064930 -1.619899 1.284244 17 7 0 -4.540847 -1.483859 0.320845 18 8 0 -5.663285 -1.275452 -0.179193 19 8 0 -4.308603 -2.492410 1.015136 20 1 0 -4.718569 0.754241 -1.113277 21 1 0 -2.915633 2.374221 -1.505935 22 1 0 -0.806751 3.227398 -1.029954 23 1 0 1.452634 3.204552 -0.594320 24 6 0 1.635196 0.018955 -1.143628 25 6 0 2.521164 -1.045090 -1.177864 26 1 0 2.366046 -1.873677 -1.858498 27 1 0 0.786894 0.016907 -1.816522 28 1 0 3.104899 1.903239 1.231174 29 1 0 4.705119 0.033774 1.193021 30 1 0 6.106095 -3.143112 0.149313 31 1 0 6.287837 -1.372534 0.185377 32 1 0 5.340784 -2.201989 1.452207 33 8 0 1.223932 3.061311 1.713423 34 1 0 0.395441 3.554389 1.674961 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5540235 0.1544658 0.1311264 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1418.9824536444 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.02D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.28D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 -0.000005 0.000025 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20877132. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2161. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1805 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2460. Iteration 1 A^-1*A deviation from orthogonality is 1.09D-14 for 1837 1805. Error on total polarization charges = 0.02541 SCF Done: E(RB3LYP) = -935.941710768 A.U. after 11 cycles NFock= 11 Conv=0.21D-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 0.000002026 0.000000190 0.000000034 2 8 -0.000005187 0.000000434 0.000001392 3 6 0.000006923 0.000002486 -0.000002812 4 6 -0.000001323 -0.000001331 -0.000006525 5 6 -0.000004751 -0.000017341 0.000010465 6 6 -0.000087293 0.000129471 0.000076330 7 6 0.000024399 -0.000075858 0.000003858 8 6 0.000043383 0.000074016 -0.000063068 9 6 0.000009555 -0.000067943 0.000035873 10 6 0.000001779 0.000019470 -0.000004622 11 6 0.000018803 0.000016197 -0.000016582 12 6 -0.000024432 -0.000019442 0.000021470 13 6 0.000021130 0.000020535 -0.000012951 14 6 -0.000019524 -0.000045459 0.000011587 15 1 0.000009468 0.000001350 -0.000004342 16 1 -0.000002040 -0.000001485 0.000000764 17 7 0.000026014 0.000022112 -0.000018137 18 8 0.000005709 0.000011825 -0.000004430 19 8 -0.000005699 -0.000004792 0.000004071 20 1 -0.000009445 -0.000012778 0.000003621 21 1 -0.000019953 -0.000027735 0.000009979 22 1 0.000000526 -0.000001234 -0.000000466 23 1 0.000027665 0.000011676 -0.000022989 24 6 0.000005122 -0.000001609 -0.000000733 25 6 -0.000000094 0.000003451 -0.000009474 26 1 0.000001932 -0.000000020 -0.000009379 27 1 0.000004074 -0.000000561 -0.000009125 28 1 0.000009050 -0.000013583 -0.000033029 29 1 -0.000000664 0.000000823 0.000000511 30 1 0.000000191 0.000002823 -0.000002726 31 1 0.000000423 0.000001757 -0.000000992 32 1 0.000000464 0.000003036 -0.000000695 33 8 -0.000034390 -0.000035304 0.000020519 34 1 -0.000003842 0.000004824 0.000022601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129471 RMS 0.000026342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152892 RMS 0.000023184 Search for a saddle point. Step number 90 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 35 36 41 42 43 44 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 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 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 --- -0.01659 0.00106 0.00194 0.00434 0.00556 Eigenvalues --- 0.00673 0.01274 0.01488 0.01523 0.01730 Eigenvalues --- 0.01744 0.01797 0.01835 0.01886 0.02013 Eigenvalues --- 0.02087 0.02270 0.02294 0.02328 0.02427 Eigenvalues --- 0.02541 0.02554 0.02693 0.02794 0.02913 Eigenvalues --- 0.03058 0.03114 0.03613 0.04451 0.05756 Eigenvalues --- 0.08520 0.08557 0.09749 0.10850 0.10905 Eigenvalues --- 0.10981 0.11237 0.11253 0.11561 0.11794 Eigenvalues --- 0.12421 0.12540 0.12731 0.12818 0.14597 Eigenvalues --- 0.17347 0.17547 0.17587 0.18272 0.18407 Eigenvalues --- 0.18989 0.19158 0.19779 0.20044 0.21882 Eigenvalues --- 0.21972 0.23269 0.24874 0.25300 0.27252 Eigenvalues --- 0.27987 0.31623 0.32105 0.32446 0.32882 Eigenvalues --- 0.33068 0.33817 0.34173 0.34724 0.35142 Eigenvalues --- 0.35340 0.35492 0.35524 0.35594 0.35866 Eigenvalues --- 0.36135 0.36513 0.36526 0.37173 0.38713 Eigenvalues --- 0.39263 0.40357 0.40758 0.42810 0.43560 Eigenvalues --- 0.43707 0.44272 0.45548 0.46118 0.48493 Eigenvalues --- 0.48558 0.51837 0.51878 0.52131 0.64428 Eigenvalues --- 1.03784 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D32 D36 1 0.80728 0.23628 -0.19627 -0.17077 -0.16658 D26 D33 D37 D27 D35 1 -0.16271 -0.14131 -0.13712 0.12088 0.12036 RFO step: Lambda0=2.168645563D-09 Lambda=-2.56560627D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00151455 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000257 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 2.69779 -0.00000 0.00000 0.00000 0.00000 2.69780 R2 2.05484 0.00000 0.00000 0.00000 0.00000 2.05484 R3 2.06515 0.00000 0.00000 -0.00000 -0.00000 2.06515 R4 2.06511 0.00000 0.00000 -0.00000 -0.00000 2.06511 R5 2.57965 0.00000 0.00000 -0.00000 -0.00000 2.57965 R6 2.63795 -0.00001 0.00000 0.00000 0.00000 2.63796 R7 2.64125 -0.00001 0.00000 -0.00000 -0.00000 2.64125 R8 2.63115 0.00000 0.00000 -0.00001 -0.00001 2.63115 R9 2.04298 0.00000 0.00000 0.00000 0.00000 2.04298 R10 2.63989 -0.00001 0.00000 -0.00001 -0.00001 2.63988 R11 2.04257 -0.00001 0.00000 -0.00001 -0.00001 2.04256 R12 2.80344 0.00003 0.00000 -0.00001 -0.00001 2.80342 R13 2.65327 0.00000 0.00000 0.00001 0.00001 2.65328 R14 2.61150 0.00006 0.00000 -0.00004 -0.00004 2.61146 R15 2.04373 -0.00001 0.00000 -0.00002 -0.00002 2.04370 R16 4.18909 -0.00002 0.00000 0.00058 0.00058 4.18967 R17 2.69894 0.00003 0.00000 0.00005 0.00005 2.69900 R18 2.05291 -0.00000 0.00000 0.00000 0.00000 2.05292 R19 2.69107 -0.00000 0.00000 -0.00002 -0.00002 2.69105 R20 2.68999 0.00001 0.00000 -0.00001 -0.00001 2.68998 R21 2.59460 0.00000 0.00000 0.00001 0.00001 2.59462 R22 2.04827 -0.00000 0.00000 -0.00000 -0.00000 2.04827 R23 2.65295 -0.00001 0.00000 -0.00002 -0.00002 2.65293 R24 2.04190 0.00000 0.00000 0.00000 0.00000 2.04190 R25 2.65342 -0.00000 0.00000 -0.00002 -0.00002 2.65340 R26 2.68510 0.00001 0.00000 0.00005 0.00005 2.68514 R27 2.59591 0.00000 0.00000 0.00001 0.00001 2.59592 R28 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R29 2.04109 -0.00001 0.00000 0.00001 0.00001 2.04110 R30 2.35522 -0.00000 0.00000 -0.00002 -0.00002 2.35520 R31 2.35508 -0.00000 0.00000 -0.00002 -0.00002 2.35506 R32 4.39072 -0.00003 0.00000 -0.00011 -0.00011 4.39061 R33 2.61732 0.00000 0.00000 0.00000 0.00000 2.61733 R34 2.04615 0.00000 0.00000 0.00000 0.00000 2.04616 R35 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R36 1.82337 -0.00000 0.00000 -0.00002 -0.00002 1.82335 A1 1.84725 0.00000 0.00000 0.00000 0.00000 1.84726 A2 1.94052 0.00000 0.00000 -0.00000 -0.00000 1.94052 A3 1.94045 0.00000 0.00000 -0.00000 -0.00000 1.94045 A4 1.91081 -0.00000 0.00000 0.00000 0.00000 1.91082 A5 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A6 1.91289 -0.00000 0.00000 0.00000 0.00000 1.91289 A7 2.06501 -0.00000 0.00000 0.00000 0.00000 2.06501 A8 2.17505 0.00000 0.00000 -0.00001 -0.00001 2.17504 A9 2.02636 0.00000 0.00000 0.00001 0.00001 2.02637 A10 2.08177 -0.00000 0.00000 0.00000 0.00000 2.08177 A11 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A12 2.11193 -0.00000 0.00000 -0.00000 -0.00000 2.11193 A13 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A14 2.12645 0.00001 0.00000 0.00000 0.00000 2.12645 A15 2.09510 -0.00001 0.00000 -0.00004 -0.00004 2.09506 A16 2.06124 -0.00000 0.00000 0.00003 0.00003 2.06127 A17 2.12651 0.00005 0.00000 0.00005 0.00005 2.12656 A18 2.04800 -0.00001 0.00000 -0.00000 -0.00000 2.04800 A19 2.10250 -0.00004 0.00000 -0.00001 -0.00001 2.10249 A20 2.21382 0.00010 0.00000 0.00025 0.00025 2.21407 A21 1.98228 -0.00003 0.00000 -0.00002 -0.00002 1.98226 A22 1.72647 -0.00007 0.00000 -0.00000 -0.00000 1.72647 A23 2.00157 -0.00005 0.00000 -0.00005 -0.00005 2.00152 A24 1.89609 0.00002 0.00000 -0.00016 -0.00016 1.89593 A25 2.26806 0.00015 0.00000 0.00019 0.00019 2.26825 A26 2.01526 -0.00008 0.00000 -0.00011 -0.00011 2.01515 A27 1.99510 -0.00008 0.00000 -0.00008 -0.00008 1.99501 A28 2.07322 -0.00003 0.00000 -0.00004 -0.00004 2.07318 A29 2.17697 0.00004 0.00000 0.00001 0.00001 2.17698 A30 2.03196 -0.00001 0.00000 0.00001 0.00001 2.03197 A31 2.13409 0.00001 0.00000 0.00001 0.00001 2.13410 A32 2.06986 -0.00000 0.00000 -0.00000 -0.00000 2.06985 A33 2.07921 -0.00000 0.00000 -0.00001 -0.00001 2.07920 A34 2.08639 -0.00000 0.00000 -0.00001 -0.00001 2.08638 A35 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A36 2.08690 0.00000 0.00000 0.00001 0.00001 2.08691 A37 2.09334 0.00000 0.00000 0.00002 0.00002 2.09336 A38 2.09493 -0.00000 0.00000 -0.00001 -0.00001 2.09492 A39 2.09485 0.00000 0.00000 -0.00001 -0.00001 2.09484 A40 2.09556 0.00000 0.00000 -0.00000 -0.00000 2.09556 A41 2.08271 -0.00000 0.00000 0.00000 0.00000 2.08272 A42 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A43 2.12449 0.00000 0.00000 -0.00000 -0.00000 2.12448 A44 2.08425 0.00000 0.00000 0.00004 0.00004 2.08429 A45 2.07426 -0.00001 0.00000 -0.00004 -0.00004 2.07422 A46 2.07862 -0.00000 0.00000 -0.00001 -0.00001 2.07861 A47 2.07910 -0.00000 0.00000 -0.00001 -0.00001 2.07909 A48 2.12547 0.00000 0.00000 0.00002 0.00002 2.12549 A49 2.12144 0.00001 0.00000 0.00001 0.00001 2.12145 A50 2.08523 -0.00000 0.00000 -0.00000 -0.00000 2.08522 A51 2.07640 -0.00000 0.00000 0.00000 0.00000 2.07640 A52 2.09791 0.00000 0.00000 -0.00001 -0.00001 2.09790 A53 2.07756 -0.00000 0.00000 0.00000 0.00000 2.07756 A54 2.10769 0.00000 0.00000 0.00001 0.00001 2.10770 A55 1.59952 -0.00000 0.00000 -0.00054 -0.00054 1.59899 A56 1.58422 -0.00001 0.00000 0.00214 0.00214 1.58635 D1 -3.13878 -0.00000 0.00000 0.00009 0.00009 -3.13869 D2 -1.06534 0.00000 0.00000 0.00010 0.00010 -1.06524 D3 1.07114 -0.00000 0.00000 0.00010 0.00010 1.07124 D4 -0.00554 -0.00000 0.00000 -0.00012 -0.00012 -0.00566 D5 3.13240 0.00000 0.00000 -0.00007 -0.00007 3.13232 D6 3.14082 0.00000 0.00000 0.00010 0.00010 3.14091 D7 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00360 D8 0.00299 -0.00000 0.00000 0.00005 0.00005 0.00304 D9 -3.14143 -0.00001 0.00000 -0.00004 -0.00004 -3.14147 D10 3.13810 0.00000 0.00000 -0.00003 -0.00003 3.13807 D11 -0.01094 0.00000 0.00000 0.00001 0.00001 -0.01094 D12 -0.00695 0.00001 0.00000 0.00001 0.00001 -0.00693 D13 3.12720 0.00001 0.00000 0.00005 0.00005 3.12725 D14 0.01076 -0.00000 0.00000 -0.00009 -0.00009 0.01067 D15 3.12154 -0.00002 0.00000 -0.00028 -0.00028 3.12126 D16 -3.12805 0.00000 0.00000 -0.00000 -0.00000 -3.12805 D17 -0.01727 -0.00002 0.00000 -0.00019 -0.00019 -0.01746 D18 -3.04265 -0.00001 0.00000 -0.00029 -0.00029 -3.04295 D19 -0.01976 0.00001 0.00000 0.00006 0.00006 -0.01970 D20 0.12917 0.00001 0.00000 -0.00011 -0.00011 0.12907 D21 -3.13112 0.00002 0.00000 0.00025 0.00025 -3.13087 D22 -2.64303 0.00001 0.00000 0.00016 0.00016 -2.64287 D23 0.95808 0.00000 0.00000 -0.00026 -0.00026 0.95782 D24 -0.52326 0.00004 0.00000 0.00010 0.00010 -0.52316 D25 0.62091 -0.00001 0.00000 -0.00021 -0.00021 0.62070 D26 -2.06117 -0.00002 0.00000 -0.00063 -0.00063 -2.06180 D27 2.74068 0.00002 0.00000 -0.00027 -0.00027 2.74040 D28 0.01567 -0.00001 0.00000 0.00000 0.00000 0.01567 D29 -3.10985 -0.00001 0.00000 -0.00010 -0.00010 -3.10995 D30 3.04028 0.00002 0.00000 0.00036 0.00036 3.04065 D31 -0.08524 0.00001 0.00000 0.00026 0.00026 -0.08498 D32 0.52920 -0.00002 0.00000 -0.00014 -0.00014 0.52906 D33 -2.72448 -0.00001 0.00000 -0.00020 -0.00020 -2.72468 D34 -3.07621 0.00000 0.00000 0.00029 0.00029 -3.07592 D35 -0.04671 0.00001 0.00000 0.00023 0.00023 -0.04648 D36 -1.51639 -0.00001 0.00000 -0.00017 -0.00017 -1.51656 D37 1.51311 -0.00000 0.00000 -0.00023 -0.00023 1.51288 D38 -2.77108 -0.00005 0.00000 0.00561 0.00561 -2.76547 D39 -0.43398 0.00004 0.00000 0.00582 0.00582 -0.42816 D40 -3.02333 -0.00001 0.00000 -0.00040 -0.00040 -3.02373 D41 0.16910 0.00001 0.00000 -0.00002 -0.00002 0.16908 D42 0.22931 -0.00001 0.00000 -0.00034 -0.00034 0.22897 D43 -2.86145 0.00001 0.00000 0.00004 0.00004 -2.86141 D44 -3.12856 0.00004 0.00000 0.00121 0.00121 -3.12735 D45 0.02209 0.00004 0.00000 0.00108 0.00108 0.02317 D46 -0.03361 0.00002 0.00000 0.00086 0.00086 -0.03275 D47 3.11704 0.00002 0.00000 0.00073 0.00073 3.11777 D48 3.11957 -0.00004 0.00000 -0.00118 -0.00118 3.11839 D49 -0.00123 -0.00002 0.00000 -0.00093 -0.00093 -0.00215 D50 0.02772 -0.00002 0.00000 -0.00081 -0.00081 0.02691 D51 -3.09307 0.00000 0.00000 -0.00055 -0.00055 -3.09363 D52 0.01381 -0.00001 0.00000 -0.00029 -0.00029 0.01352 D53 -3.12795 -0.00001 0.00000 -0.00022 -0.00022 -3.12817 D54 -3.13690 -0.00000 0.00000 -0.00015 -0.00015 -3.13705 D55 0.00453 -0.00000 0.00000 -0.00009 -0.00009 0.00445 D56 0.01325 -0.00001 0.00000 -0.00039 -0.00039 0.01286 D57 -3.14039 -0.00002 0.00000 -0.00060 -0.00060 -3.14099 D58 -3.12818 -0.00001 0.00000 -0.00045 -0.00045 -3.12864 D59 0.00136 -0.00002 0.00000 -0.00066 -0.00066 0.00070 D60 -0.01889 0.00001 0.00000 0.00044 0.00044 -0.01845 D61 3.11025 0.00000 0.00000 0.00038 0.00038 3.11063 D62 3.13475 0.00002 0.00000 0.00065 0.00065 3.13540 D63 -0.01929 0.00001 0.00000 0.00058 0.00058 -0.01871 D64 -0.00195 -0.00001 0.00000 -0.00075 -0.00075 -0.00270 D65 3.13901 -0.00001 0.00000 -0.00072 -0.00072 3.13829 D66 3.12759 -0.00002 0.00000 -0.00096 -0.00096 3.12663 D67 -0.01464 -0.00002 0.00000 -0.00093 -0.00093 -0.01556 D68 -0.00242 0.00001 0.00000 0.00018 0.00018 -0.00224 D69 3.11849 -0.00002 0.00000 -0.00007 -0.00007 3.11842 D70 -3.13140 0.00002 0.00000 0.00025 0.00025 -3.13115 D71 -0.01049 -0.00001 0.00000 -0.00001 -0.00001 -0.01050 D72 1.60729 0.00002 0.00000 -0.00528 -0.00528 1.60201 D73 -0.00264 -0.00000 0.00000 -0.00004 -0.00004 -0.00268 D74 -3.13665 -0.00000 0.00000 -0.00008 -0.00008 -3.13673 D75 3.12297 0.00001 0.00000 0.00006 0.00006 3.12303 D76 -0.01104 0.00000 0.00000 0.00002 0.00002 -0.01102 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010191 0.001800 NO RMS Displacement 0.001514 0.001200 NO Predicted change in Energy=-1.271956D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.169222 0.293385 1.000456 2 8 0 -0.240235 -0.706310 1.419590 3 6 0 0.957363 -0.301974 1.935096 4 6 0 1.349632 1.029945 2.079277 5 6 0 2.597475 1.328803 2.619826 6 6 0 3.487474 0.327884 3.016782 7 6 0 4.763465 0.642946 3.704808 8 6 0 5.930398 -0.096322 3.666434 9 6 0 6.454590 -0.929945 2.631936 10 6 0 7.619451 -1.704188 2.899398 11 6 0 8.193100 -2.516612 1.952797 12 6 0 7.632487 -2.584678 0.667522 13 6 0 6.502184 -1.812800 0.354202 14 6 0 5.931803 -1.007992 1.310239 15 1 0 5.076024 -0.406174 1.041767 16 1 0 6.096001 -1.850833 -0.646503 17 7 0 8.217244 -3.422581 -0.319889 18 8 0 9.229765 -4.087978 -0.027731 19 8 0 7.703606 -3.472822 -1.454250 20 1 0 9.070084 -3.104031 2.183827 21 1 0 8.060281 -1.653457 3.888299 22 1 0 6.600868 0.045297 4.509395 23 1 0 4.637708 1.242257 4.596219 24 6 0 3.066340 -1.003755 2.872725 25 6 0 1.826657 -1.318318 2.341176 26 1 0 1.512802 -2.350369 2.239940 27 1 0 3.716885 -1.806305 3.196939 28 1 0 2.913044 2.358111 2.715920 29 1 0 0.699373 1.838091 1.774593 30 1 0 -2.039263 -0.245394 0.632853 31 1 0 -1.463304 0.934133 1.835461 32 1 0 -0.753803 0.906251 0.196684 33 8 0 5.155533 2.632247 2.807919 34 1 0 6.096517 2.568981 3.011716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427613 0.000000 3 C 2.397992 1.365091 0.000000 4 C 2.837428 2.444881 1.395948 0.000000 5 C 4.228765 3.692540 2.412107 1.392344 0.000000 6 C 5.074601 4.185259 2.822805 2.437657 1.396965 7 C 6.529355 5.663896 4.302460 3.800838 2.517756 8 C 7.593676 6.595234 5.269811 4.977043 3.772896 9 C 7.891816 6.807384 5.576687 5.496107 4.469835 10 C 9.210703 8.059793 6.876009 6.889028 5.873452 11 C 9.821207 8.641912 7.567089 7.708899 6.822255 12 C 9.266292 8.128569 7.167619 7.384634 6.669196 13 C 7.981486 6.915171 5.960442 6.132363 5.499952 14 C 7.225933 6.180375 5.063000 5.073549 4.277075 15 H 6.284439 5.338112 4.215716 4.126119 3.412275 16 H 7.752006 6.762142 5.955604 6.185206 5.746188 17 N 10.181230 9.051678 8.217604 8.529072 7.924606 18 O 11.331038 10.159297 9.306941 9.629595 8.963166 19 O 9.946706 8.889160 8.188635 8.551825 8.107174 20 H 10.852934 9.644437 8.586596 8.758199 7.857148 21 H 9.864763 8.711497 7.489522 7.450235 6.351783 22 H 8.529273 7.544038 6.212630 5.869454 4.609232 23 H 6.895672 6.138584 4.796995 4.146265 2.841860 24 C 4.809152 3.624019 2.412349 2.777153 2.392618 25 C 3.656557 2.344338 1.397687 2.410494 2.771111 26 H 3.964720 2.539497 2.144146 3.388061 3.854495 27 H 5.753892 4.475238 3.386771 3.859710 3.378615 28 H 4.885775 4.584137 3.392702 2.147928 1.080875 29 H 2.545006 2.735483 2.161527 1.081097 2.139295 30 H 1.087376 2.016903 3.267844 3.899134 5.284458 31 H 1.092829 2.088037 2.719837 2.825108 4.154626 32 H 1.092808 2.087967 2.722127 2.825579 4.157070 33 O 6.981384 6.495208 5.195777 4.193229 2.877152 34 H 7.874926 7.308681 5.984346 5.076514 3.732950 6 7 8 9 10 6 C 0.000000 7 C 1.483508 0.000000 8 C 2.563178 1.381928 0.000000 9 C 3.245616 2.546555 1.428247 0.000000 10 C 4.606120 3.783436 2.454888 1.424040 0.000000 11 C 5.600549 4.981441 3.730171 2.449727 1.373011 12 C 5.584190 5.279579 4.252351 2.825687 2.399312 13 C 4.556352 4.503376 3.774137 2.443311 2.781745 14 C 3.266742 3.134417 2.526419 1.423474 2.420386 15 H 2.638754 2.879259 2.777560 2.168737 3.406561 16 H 4.997087 5.189267 4.659093 3.424147 3.862100 17 N 6.897108 6.682461 5.673132 4.246582 3.697842 18 O 7.857659 7.500755 6.361288 4.974796 4.104101 19 O 7.225737 7.224947 6.384859 4.972242 4.699936 20 H 6.605860 5.907638 4.593698 3.430490 2.139144 21 H 5.059231 4.021956 2.647696 2.163368 1.083895 22 H 3.464243 2.092988 1.086357 2.120695 2.586562 23 H 2.157252 1.081481 2.080226 3.446437 4.522337 24 C 1.404055 2.506835 3.107449 3.397597 4.606750 25 C 2.434078 3.785616 4.482218 4.653293 5.832407 26 H 3.416994 4.655381 5.160500 5.156795 6.176050 27 H 2.154031 2.711474 2.836213 2.929550 3.915225 28 H 2.131269 2.709935 4.004016 4.833313 6.219824 29 H 3.405475 4.655205 5.889366 6.443569 7.854961 30 H 6.046204 7.516858 8.528794 8.752741 10.027765 31 H 5.125744 6.507833 7.686425 8.173261 9.517833 32 H 5.126001 6.543432 7.597556 7.827068 9.177714 33 O 2.852390 2.217080 2.963537 3.795751 4.988379 34 H 3.439426 2.442748 2.749563 3.537645 4.537832 11 12 13 14 15 11 C 0.000000 12 C 1.403869 0.000000 13 C 2.431060 1.404119 0.000000 14 C 2.793256 2.406522 1.373702 0.000000 15 H 3.872995 3.379563 2.117847 1.080102 0.000000 16 H 3.405502 2.150809 1.080667 2.136863 2.444922 17 N 2.446725 1.420916 2.446880 3.702810 4.562903 18 O 2.732463 2.300996 3.572395 4.706701 5.652705 19 O 3.572382 2.301256 2.733055 4.105737 4.747485 20 H 1.080526 2.153042 3.407185 3.873672 4.953307 21 H 2.123405 3.379879 3.865604 3.404913 4.308625 22 H 3.954084 4.768752 4.552790 3.433899 3.814895 23 H 5.810128 6.248903 5.550167 4.187596 3.942534 24 C 5.423899 5.311491 4.336189 3.263780 2.783584 25 C 6.489865 6.173528 5.104227 4.243979 3.616470 26 H 6.688533 6.322811 5.360869 4.711039 4.232264 27 H 4.699886 4.726072 3.979835 3.017085 2.907300 28 H 7.226637 7.134441 5.988000 4.734923 3.888772 29 H 8.668976 8.297865 7.001366 5.974457 4.972809 30 H 10.564182 9.950688 8.688540 8.036063 7.128840 31 H 10.255123 9.822399 8.555043 7.663897 6.722290 32 H 9.738942 9.096051 7.750316 7.042845 6.035188 33 O 6.038940 6.158969 5.252869 4.012103 3.515340 34 H 5.601806 5.866400 5.140715 3.964453 3.711288 16 17 18 19 20 16 H 0.000000 17 N 2.660214 0.000000 18 O 3.899765 1.246318 0.000000 19 O 2.422333 1.246244 2.177736 0.000000 20 H 4.292603 2.664095 2.425828 3.903700 0.000000 21 H 4.945885 4.567634 4.757087 5.655099 2.455421 22 H 5.516655 6.161236 6.676869 7.011295 4.628559 23 H 6.259389 7.664327 8.418985 8.260743 6.660015 24 C 4.720312 6.524976 7.477492 6.806118 6.397709 25 C 5.238043 7.235247 8.251590 7.320224 7.461954 26 H 5.439375 7.256163 8.228799 7.296095 7.594976 27 H 4.520422 5.935795 6.782063 6.348605 5.600645 28 H 6.257181 8.412317 9.432955 8.622041 8.247864 29 H 6.970901 9.411690 10.542023 9.364321 9.729380 30 H 8.390274 10.779525 11.924462 10.473575 11.575617 31 H 8.429666 10.832336 11.959716 10.689981 11.286292 32 H 7.431843 9.974232 11.165317 9.665900 10.795362 33 O 5.737204 7.471157 8.354741 7.869601 6.972666 34 H 5.737362 7.176064 7.960565 7.683162 6.458372 21 22 23 24 25 21 H 0.000000 22 H 2.324093 0.000000 23 H 4.538757 2.300924 0.000000 24 C 5.137407 4.033869 3.237932 0.000000 25 C 6.431483 5.417907 4.420833 1.385029 0.000000 26 H 6.787654 6.064492 5.312630 2.151107 1.083458 27 H 4.400730 3.669923 3.478452 1.082779 2.131531 28 H 6.630324 4.708048 2.784802 3.369010 3.851857 29 H 8.416746 6.746918 4.881298 3.858045 3.399221 30 H 10.704268 9.474384 7.905904 5.626661 4.360604 31 H 10.080101 8.542296 6.703661 5.034779 4.019095 32 H 9.892835 8.569242 6.966864 5.040120 4.025708 33 O 5.288859 3.417064 2.323410 4.193976 5.187121 34 H 4.738539 2.977650 2.529619 4.686762 5.813125 26 27 28 29 30 26 H 0.000000 27 H 2.463703 0.000000 28 H 4.935282 4.268477 0.000000 29 H 4.292017 4.940655 2.461067 0.000000 30 H 4.430668 6.491858 5.970155 3.625550 0.000000 31 H 4.450704 6.016476 4.685652 2.344785 1.780248 32 H 4.462955 6.028809 4.679766 2.338769 1.780151 33 O 6.198269 4.682070 2.261056 4.642823 8.048404 34 H 6.768019 4.983983 3.204132 5.585144 8.931439 31 32 33 34 31 H 0.000000 32 H 1.785990 0.000000 33 O 6.902048 6.687141 0.000000 34 H 7.823502 7.590517 0.964876 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.613338 -2.204713 0.393963 2 8 0 4.453367 -2.147990 -0.436295 3 6 0 3.638165 -1.057616 -0.336262 4 6 0 3.851720 0.015423 0.530717 5 6 0 2.953424 1.079071 0.549152 6 6 0 1.823833 1.103945 -0.272380 7 6 0 0.933872 2.288711 -0.343751 8 6 0 -0.417766 2.293979 -0.631450 9 6 0 -1.414028 1.303159 -0.375276 10 6 0 -2.721953 1.492720 -0.905644 11 6 0 -3.737864 0.594653 -0.689867 12 6 0 -3.498395 -0.546653 0.091750 13 6 0 -2.230791 -0.754329 0.658847 14 6 0 -1.219160 0.146810 0.431670 15 1 0 -0.258108 -0.020895 0.895215 16 1 0 -2.065447 -1.621269 1.282481 17 7 0 -4.542037 -1.483243 0.321132 18 8 0 -5.664914 -1.273543 -0.177346 19 8 0 -4.309818 -2.492332 1.014628 20 1 0 -4.718949 0.754639 -1.113437 21 1 0 -2.915368 2.373774 -1.506613 22 1 0 -0.806918 3.226983 -1.029239 23 1 0 1.452154 3.204616 -0.592957 24 6 0 1.636278 0.019220 -1.143912 25 6 0 2.522558 -1.044566 -1.178153 26 1 0 2.367874 -1.873037 -1.859027 27 1 0 0.788154 0.017083 -1.817033 28 1 0 3.104522 1.903103 1.232109 29 1 0 4.705426 0.034284 1.193740 30 1 0 6.107741 -3.141841 0.149541 31 1 0 6.288878 -1.371211 0.186128 32 1 0 5.341774 -2.201326 1.452486 33 8 0 1.222834 3.060184 1.714592 34 1 0 0.391391 3.548366 1.677635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542923 0.1543960 0.1310954 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1418.9341385961 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.02D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.29D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000069 0.000033 -0.000027 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20845488. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1017. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1277 487. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 717. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-14 for 1830 1804. Error on total polarization charges = 0.02541 SCF Done: E(RB3LYP) = -935.941710851 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 0.000003136 -0.000000299 -0.000001001 2 8 -0.000006304 0.000000006 0.000003330 3 6 0.000005184 0.000003045 -0.000002857 4 6 -0.000000068 -0.000001628 -0.000005834 5 6 -0.000009581 -0.000011898 0.000013588 6 6 -0.000059931 0.000097022 0.000054942 7 6 0.000004341 -0.000069990 0.000012529 8 6 0.000022073 0.000055379 -0.000043942 9 6 0.000009094 -0.000052609 0.000020212 10 6 0.000001857 0.000017832 -0.000003847 11 6 0.000014121 0.000011027 -0.000013463 12 6 -0.000018160 -0.000012005 0.000016581 13 6 0.000014056 0.000010505 -0.000008593 14 6 -0.000017643 -0.000040227 0.000010570 15 1 0.000014443 0.000004987 -0.000002528 16 1 -0.000000361 0.000000755 0.000000131 17 7 0.000018635 0.000012394 -0.000014614 18 8 0.000003431 0.000007863 -0.000003641 19 8 -0.000004289 -0.000001766 0.000003855 20 1 -0.000006745 -0.000009218 0.000002324 21 1 -0.000013222 -0.000018988 0.000006476 22 1 0.000002065 -0.000001346 -0.000002162 23 1 0.000027497 0.000013605 -0.000018843 24 6 0.000004790 -0.000000149 -0.000002875 25 6 -0.000002245 0.000002422 -0.000007106 26 1 0.000001743 0.000000018 -0.000008076 27 1 0.000003452 -0.000000967 -0.000007620 28 1 0.000008862 -0.000010845 -0.000027468 29 1 0.000000040 0.000000583 0.000000281 30 1 0.000000692 0.000002584 -0.000002368 31 1 0.000000159 0.000001824 -0.000000535 32 1 0.000000626 0.000003236 -0.000000550 33 8 -0.000016541 -0.000022969 0.000004766 34 1 -0.000005209 0.000009818 0.000028339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097022 RMS 0.000019920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117057 RMS 0.000017231 Search for a saddle point. Step number 91 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 35 36 41 42 43 44 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 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 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 --- -0.01671 0.00166 0.00194 0.00428 0.00547 Eigenvalues --- 0.00640 0.01274 0.01484 0.01518 0.01724 Eigenvalues --- 0.01743 0.01793 0.01822 0.01865 0.02012 Eigenvalues --- 0.02084 0.02267 0.02288 0.02326 0.02427 Eigenvalues --- 0.02538 0.02553 0.02684 0.02793 0.02918 Eigenvalues --- 0.03056 0.03098 0.03599 0.04357 0.05701 Eigenvalues --- 0.08520 0.08557 0.09746 0.10849 0.10905 Eigenvalues --- 0.10976 0.11232 0.11251 0.11562 0.11793 Eigenvalues --- 0.12421 0.12538 0.12732 0.12818 0.14591 Eigenvalues --- 0.17347 0.17539 0.17577 0.18272 0.18381 Eigenvalues --- 0.18974 0.19148 0.19780 0.20040 0.21882 Eigenvalues --- 0.21972 0.23265 0.24875 0.25266 0.27249 Eigenvalues --- 0.27979 0.31622 0.32105 0.32449 0.32882 Eigenvalues --- 0.33067 0.33817 0.34173 0.34722 0.35135 Eigenvalues --- 0.35340 0.35492 0.35524 0.35594 0.35866 Eigenvalues --- 0.36132 0.36508 0.36524 0.37172 0.38714 Eigenvalues --- 0.39247 0.40357 0.40758 0.42805 0.43495 Eigenvalues --- 0.43705 0.44264 0.45512 0.46117 0.48493 Eigenvalues --- 0.48556 0.51836 0.51878 0.52130 0.64428 Eigenvalues --- 1.01505 Eigenvectors required to have negative eigenvalues: R16 R32 D23 D32 D36 1 0.80673 0.23340 -0.20119 -0.17267 -0.16919 D26 D33 D37 D35 D41 1 -0.16815 -0.14223 -0.13875 0.12026 0.11755 RFO step: Lambda0=2.558948293D-09 Lambda=-8.40640916D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033841 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69780 -0.00000 0.00000 -0.00000 -0.00000 2.69779 R2 2.05484 -0.00000 0.00000 -0.00000 -0.00000 2.05484 R3 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R4 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R5 2.57965 0.00000 0.00000 0.00000 0.00000 2.57965 R6 2.63796 -0.00000 0.00000 -0.00001 -0.00001 2.63795 R7 2.64125 -0.00001 0.00000 -0.00000 -0.00000 2.64124 R8 2.63115 0.00000 0.00000 0.00001 0.00001 2.63115 R9 2.04298 0.00000 0.00000 -0.00000 -0.00000 2.04298 R10 2.63988 -0.00001 0.00000 -0.00000 -0.00000 2.63988 R11 2.04256 -0.00001 0.00000 -0.00000 -0.00000 2.04255 R12 2.80342 0.00002 0.00000 0.00001 0.00001 2.80343 R13 2.65328 0.00000 0.00000 0.00001 0.00001 2.65329 R14 2.61146 0.00004 0.00000 0.00004 0.00004 2.61151 R15 2.04370 -0.00000 0.00000 -0.00001 -0.00001 2.04369 R16 4.18967 -0.00001 0.00000 -0.00063 -0.00063 4.18904 R17 2.69900 0.00003 0.00000 -0.00001 -0.00001 2.69898 R18 2.05292 -0.00000 0.00000 -0.00000 -0.00000 2.05291 R19 2.69105 -0.00000 0.00000 0.00001 0.00001 2.69105 R20 2.68998 0.00000 0.00000 0.00001 0.00001 2.68999 R21 2.59462 0.00000 0.00000 -0.00000 -0.00000 2.59461 R22 2.04827 -0.00000 0.00000 0.00000 0.00000 2.04827 R23 2.65293 -0.00001 0.00000 0.00001 0.00001 2.65294 R24 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 R25 2.65340 -0.00001 0.00000 0.00001 0.00001 2.65341 R26 2.68514 0.00001 0.00000 -0.00002 -0.00002 2.68512 R27 2.59592 0.00000 0.00000 -0.00001 -0.00001 2.59591 R28 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R29 2.04110 -0.00001 0.00000 -0.00000 -0.00000 2.04110 R30 2.35520 -0.00000 0.00000 0.00001 0.00001 2.35521 R31 2.35506 -0.00000 0.00000 0.00001 0.00001 2.35507 R32 4.39061 -0.00002 0.00000 -0.00090 -0.00090 4.38971 R33 2.61733 0.00000 0.00000 -0.00000 -0.00000 2.61733 R34 2.04616 0.00000 0.00000 -0.00000 -0.00000 2.04615 R35 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R36 1.82335 -0.00000 0.00000 -0.00000 -0.00000 1.82335 A1 1.84726 0.00000 0.00000 -0.00000 -0.00000 1.84726 A2 1.94052 0.00000 0.00000 0.00000 0.00000 1.94053 A3 1.94045 0.00000 0.00000 0.00000 0.00000 1.94045 A4 1.91082 0.00000 0.00000 -0.00000 -0.00000 1.91081 A5 1.91069 -0.00000 0.00000 0.00000 0.00000 1.91069 A6 1.91289 -0.00000 0.00000 -0.00000 -0.00000 1.91289 A7 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 A8 2.17504 0.00000 0.00000 0.00001 0.00001 2.17505 A9 2.02637 0.00000 0.00000 -0.00000 -0.00000 2.02636 A10 2.08177 -0.00000 0.00000 -0.00000 -0.00000 2.08177 A11 2.09063 0.00000 0.00000 0.00000 0.00000 2.09064 A12 2.11193 -0.00000 0.00000 -0.00000 -0.00000 2.11193 A13 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08061 A14 2.12645 0.00001 0.00000 0.00000 0.00000 2.12646 A15 2.09506 -0.00000 0.00000 -0.00001 -0.00001 2.09505 A16 2.06127 -0.00000 0.00000 0.00000 0.00000 2.06127 A17 2.12656 0.00004 0.00000 0.00003 0.00003 2.12659 A18 2.04800 -0.00001 0.00000 -0.00001 -0.00001 2.04799 A19 2.10249 -0.00003 0.00000 -0.00001 -0.00001 2.10248 A20 2.21407 0.00007 0.00000 0.00000 0.00000 2.21407 A21 1.98226 -0.00002 0.00000 0.00001 0.00001 1.98226 A22 1.72647 -0.00004 0.00000 0.00013 0.00013 1.72660 A23 2.00152 -0.00004 0.00000 -0.00002 -0.00002 2.00150 A24 1.89593 0.00001 0.00000 0.00003 0.00003 1.89596 A25 2.26825 0.00012 0.00000 0.00003 0.00003 2.26828 A26 2.01515 -0.00006 0.00000 -0.00001 -0.00001 2.01514 A27 1.99501 -0.00006 0.00000 0.00001 0.00001 1.99502 A28 2.07318 -0.00003 0.00000 0.00003 0.00003 2.07321 A29 2.17698 0.00003 0.00000 -0.00003 -0.00003 2.17695 A30 2.03197 -0.00001 0.00000 -0.00001 -0.00001 2.03196 A31 2.13410 0.00001 0.00000 -0.00000 -0.00000 2.13410 A32 2.06985 -0.00000 0.00000 0.00000 0.00000 2.06985 A33 2.07920 -0.00000 0.00000 0.00000 0.00000 2.07920 A34 2.08638 -0.00000 0.00000 0.00001 0.00001 2.08638 A35 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A36 2.08691 0.00000 0.00000 -0.00001 -0.00001 2.08690 A37 2.09336 -0.00000 0.00000 -0.00001 -0.00001 2.09335 A38 2.09492 0.00000 0.00000 0.00001 0.00001 2.09493 A39 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A40 2.09556 0.00000 0.00000 -0.00000 -0.00000 2.09556 A41 2.08272 0.00000 0.00000 -0.00000 -0.00000 2.08272 A42 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A43 2.12448 0.00001 0.00000 0.00001 0.00001 2.12449 A44 2.08429 -0.00000 0.00000 -0.00004 -0.00004 2.08426 A45 2.07422 -0.00000 0.00000 0.00002 0.00002 2.07424 A46 2.07861 0.00000 0.00000 0.00001 0.00001 2.07862 A47 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A48 2.12549 0.00000 0.00000 -0.00001 -0.00001 2.12548 A49 2.12145 0.00001 0.00000 0.00001 0.00001 2.12146 A50 2.08522 -0.00000 0.00000 0.00000 0.00000 2.08522 A51 2.07640 -0.00000 0.00000 -0.00001 -0.00001 2.07640 A52 2.09790 0.00000 0.00000 -0.00000 -0.00000 2.09790 A53 2.07756 -0.00000 0.00000 0.00000 0.00000 2.07756 A54 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A55 1.59899 -0.00000 0.00000 0.00007 0.00007 1.59905 A56 1.58635 -0.00001 0.00000 0.00008 0.00008 1.58643 D1 -3.13869 -0.00000 0.00000 -0.00006 -0.00006 -3.13875 D2 -1.06524 -0.00000 0.00000 -0.00006 -0.00006 -1.06530 D3 1.07124 -0.00000 0.00000 -0.00006 -0.00006 1.07118 D4 -0.00566 -0.00000 0.00000 0.00013 0.00013 -0.00552 D5 3.13232 0.00000 0.00000 0.00014 0.00014 3.13246 D6 3.14091 -0.00000 0.00000 -0.00004 -0.00004 3.14087 D7 -0.00360 -0.00000 0.00000 -0.00005 -0.00005 -0.00365 D8 0.00304 -0.00000 0.00000 -0.00005 -0.00005 0.00299 D9 -3.14147 -0.00001 0.00000 -0.00006 -0.00006 -3.14153 D10 3.13807 0.00000 0.00000 0.00003 0.00003 3.13810 D11 -0.01094 0.00000 0.00000 0.00006 0.00006 -0.01087 D12 -0.00693 0.00000 0.00000 0.00004 0.00004 -0.00689 D13 3.12725 0.00001 0.00000 0.00007 0.00007 3.12732 D14 0.01067 -0.00000 0.00000 0.00001 0.00001 0.01068 D15 3.12126 -0.00002 0.00000 -0.00008 -0.00008 3.12118 D16 -3.12805 0.00000 0.00000 0.00002 0.00002 -3.12804 D17 -0.01746 -0.00001 0.00000 -0.00007 -0.00007 -0.01753 D18 -3.04295 -0.00001 0.00000 -0.00002 -0.00002 -3.04297 D19 -0.01970 0.00001 0.00000 0.00004 0.00004 -0.01965 D20 0.12907 0.00001 0.00000 0.00006 0.00006 0.12913 D21 -3.13087 0.00002 0.00000 0.00013 0.00013 -3.13074 D22 -2.64287 0.00001 0.00000 -0.00005 -0.00005 -2.64292 D23 0.95782 -0.00000 0.00000 -0.00001 -0.00001 0.95781 D24 -0.52316 0.00003 0.00000 0.00012 0.00012 -0.52304 D25 0.62070 -0.00001 0.00000 -0.00012 -0.00012 0.62058 D26 -2.06180 -0.00002 0.00000 -0.00008 -0.00008 -2.06188 D27 2.74040 0.00001 0.00000 0.00005 0.00005 2.74045 D28 0.01567 -0.00001 0.00000 -0.00005 -0.00005 0.01562 D29 -3.10995 -0.00001 0.00000 -0.00005 -0.00005 -3.11001 D30 3.04065 0.00001 0.00000 0.00002 0.00002 3.04066 D31 -0.08498 0.00001 0.00000 0.00001 0.00001 -0.08497 D32 0.52906 -0.00001 0.00000 -0.00040 -0.00040 0.52866 D33 -2.72468 -0.00001 0.00000 -0.00003 -0.00003 -2.72471 D34 -3.07592 0.00000 0.00000 -0.00043 -0.00043 -3.07635 D35 -0.04648 0.00001 0.00000 -0.00006 -0.00006 -0.04653 D36 -1.51656 -0.00001 0.00000 -0.00062 -0.00062 -1.51718 D37 1.51288 -0.00001 0.00000 -0.00025 -0.00025 1.51263 D38 -2.76547 -0.00004 0.00000 0.00002 0.00002 -2.76545 D39 -0.42816 0.00002 0.00000 0.00011 0.00011 -0.42804 D40 -3.02373 -0.00001 0.00000 0.00054 0.00054 -3.02319 D41 0.16908 0.00001 0.00000 0.00063 0.00063 0.16971 D42 0.22897 -0.00001 0.00000 0.00017 0.00017 0.22914 D43 -2.86141 0.00000 0.00000 0.00026 0.00026 -2.86115 D44 -3.12735 0.00003 0.00000 0.00014 0.00014 -3.12721 D45 0.02317 0.00002 0.00000 0.00018 0.00018 0.02336 D46 -0.03275 0.00001 0.00000 0.00005 0.00005 -0.03269 D47 3.11777 0.00001 0.00000 0.00010 0.00010 3.11787 D48 3.11839 -0.00003 0.00000 -0.00015 -0.00015 3.11823 D49 -0.00215 -0.00001 0.00000 0.00005 0.00005 -0.00210 D50 0.02691 -0.00001 0.00000 -0.00006 -0.00006 0.02685 D51 -3.09363 0.00001 0.00000 0.00014 0.00014 -3.09349 D52 0.01352 -0.00000 0.00000 -0.00001 -0.00001 0.01351 D53 -3.12817 -0.00000 0.00000 0.00004 0.00004 -3.12813 D54 -3.13705 -0.00000 0.00000 -0.00006 -0.00006 -3.13711 D55 0.00445 -0.00000 0.00000 -0.00001 -0.00001 0.00444 D56 0.01286 -0.00001 0.00000 -0.00002 -0.00002 0.01284 D57 -3.14099 -0.00001 0.00000 -0.00012 -0.00012 -3.14111 D58 -3.12864 -0.00001 0.00000 -0.00007 -0.00007 -3.12870 D59 0.00070 -0.00002 0.00000 -0.00017 -0.00017 0.00053 D60 -0.01845 0.00001 0.00000 0.00000 0.00000 -0.01844 D61 3.11063 -0.00000 0.00000 -0.00007 -0.00007 3.11055 D62 3.13540 0.00001 0.00000 0.00011 0.00011 3.13551 D63 -0.01871 0.00001 0.00000 0.00003 0.00003 -0.01868 D64 -0.00270 -0.00000 0.00000 0.00004 0.00004 -0.00266 D65 3.13829 -0.00000 0.00000 0.00004 0.00004 3.13834 D66 3.12663 -0.00001 0.00000 -0.00006 -0.00006 3.12657 D67 -0.01556 -0.00001 0.00000 -0.00006 -0.00006 -0.01562 D68 -0.00224 0.00000 0.00000 0.00004 0.00004 -0.00220 D69 3.11842 -0.00002 0.00000 -0.00017 -0.00017 3.11825 D70 -3.13115 0.00001 0.00000 0.00012 0.00012 -3.13104 D71 -0.01050 -0.00001 0.00000 -0.00008 -0.00008 -0.01058 D72 1.60201 0.00002 0.00000 0.00000 0.00000 1.60201 D73 -0.00268 0.00000 0.00000 0.00001 0.00001 -0.00266 D74 -3.13673 -0.00000 0.00000 -0.00002 -0.00002 -3.13675 D75 3.12303 0.00001 0.00000 0.00001 0.00001 3.12304 D76 -0.01102 0.00000 0.00000 -0.00002 -0.00002 -0.01104 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001142 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-4.075255D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4276 -DE/DX = 0.0 ! ! R2 R(1,30) 1.0874 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3651 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3959 -DE/DX = 0.0 ! ! R7 R(3,25) 1.3977 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3923 -DE/DX = 0.0 ! ! R9 R(4,29) 1.0811 -DE/DX = 0.0 ! ! R10 R(5,6) 1.397 -DE/DX = 0.0 ! ! R11 R(5,28) 1.0809 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4835 -DE/DX = 0.0 ! ! R13 R(6,24) 1.4041 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3819 -DE/DX = 0.0 ! ! R15 R(7,23) 1.0815 -DE/DX = 0.0 ! ! R16 R(7,33) 2.2171 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4282 -DE/DX = 0.0 ! ! R18 R(8,22) 1.0864 -DE/DX = 0.0 ! ! R19 R(9,10) 1.424 -DE/DX = 0.0 ! ! R20 R(9,14) 1.4235 -DE/DX = 0.0 ! ! R21 R(10,11) 1.373 -DE/DX = 0.0 ! ! R22 R(10,21) 1.0839 -DE/DX = 0.0 ! ! R23 R(11,12) 1.4039 -DE/DX = 0.0 ! ! R24 R(11,20) 1.0805 -DE/DX = 0.0 ! ! R25 R(12,13) 1.4041 -DE/DX = 0.0 ! ! R26 R(12,17) 1.4209 -DE/DX = 0.0 ! ! R27 R(13,14) 1.3737 -DE/DX = 0.0 ! ! R28 R(13,16) 1.0807 -DE/DX = 0.0 ! ! R29 R(14,15) 1.0801 -DE/DX = 0.0 ! ! R30 R(17,18) 1.2463 -DE/DX = 0.0 ! ! R31 R(17,19) 1.2462 -DE/DX = 0.0 ! ! R32 R(23,33) 2.3234 -DE/DX = 0.0 ! ! R33 R(24,25) 1.385 -DE/DX = 0.0 ! ! R34 R(24,27) 1.0828 -DE/DX = 0.0 ! ! R35 R(25,26) 1.0835 -DE/DX = 0.0 ! ! R36 R(33,34) 0.9649 -DE/DX = 0.0 ! ! A1 A(2,1,30) 105.84 -DE/DX = 0.0 ! ! A2 A(2,1,31) 111.1838 -DE/DX = 0.0 ! ! A3 A(2,1,32) 111.1794 -DE/DX = 0.0 ! ! A4 A(30,1,31) 109.4816 -DE/DX = 0.0 ! ! A5 A(30,1,32) 109.4745 -DE/DX = 0.0 ! ! A6 A(31,1,32) 109.6007 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3165 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.6208 -DE/DX = 0.0 ! ! A9 A(2,3,25) 116.1022 -DE/DX = 0.0 ! ! A10 A(4,3,25) 119.2767 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.7845 -DE/DX = 0.0 ! ! A12 A(3,4,29) 121.0047 -DE/DX = 0.0 ! ! A13 A(5,4,29) 119.2105 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.8368 -DE/DX = 0.0 ! ! A15 A(4,5,28) 120.0381 -DE/DX = 0.0 ! ! A16 A(6,5,28) 118.1022 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.8432 -DE/DX = 0.0 ! ! A18 A(5,6,24) 117.3417 -DE/DX = 0.0 ! ! A19 A(7,6,24) 120.4637 -DE/DX = 0.0 ! ! A20 A(6,7,8) 126.8566 -DE/DX = 0.0001 ! ! A21 A(6,7,23) 113.5749 -DE/DX = 0.0 ! ! A22 A(6,7,33) 98.9193 -DE/DX = 0.0 ! ! A23 A(8,7,23) 114.6786 -DE/DX = 0.0 ! ! A24 A(8,7,33) 108.6286 -DE/DX = 0.0 ! ! A25 A(7,8,9) 129.9611 -DE/DX = 0.0001 ! ! A26 A(7,8,22) 115.4594 -DE/DX = -0.0001 ! ! A27 A(9,8,22) 114.3058 -DE/DX = -0.0001 ! ! A28 A(8,9,10) 118.7846 -DE/DX = 0.0 ! ! A29 A(8,9,14) 124.7318 -DE/DX = 0.0 ! ! A30 A(10,9,14) 116.4232 -DE/DX = 0.0 ! ! A31 A(9,10,11) 122.275 -DE/DX = 0.0 ! ! A32 A(9,10,21) 118.5938 -DE/DX = 0.0 ! ! A33 A(11,10,21) 119.1293 -DE/DX = 0.0 ! ! A34 A(10,11,12) 119.5405 -DE/DX = 0.0 ! ! A35 A(10,11,20) 120.8885 -DE/DX = 0.0 ! ! A36 A(12,11,20) 119.5711 -DE/DX = 0.0 ! ! A37 A(11,12,13) 119.9405 -DE/DX = 0.0 ! ! A38 A(11,12,17) 120.0303 -DE/DX = 0.0 ! ! A39 A(13,12,17) 120.0255 -DE/DX = 0.0 ! ! A40 A(12,13,14) 120.0669 -DE/DX = 0.0 ! ! A41 A(12,13,16) 119.3309 -DE/DX = 0.0 ! ! A42 A(14,13,16) 120.5983 -DE/DX = 0.0 ! ! A43 A(9,14,13) 121.7239 -DE/DX = 0.0 ! ! A44 A(9,14,15) 119.4212 -DE/DX = 0.0 ! ! A45 A(13,14,15) 118.8441 -DE/DX = 0.0 ! ! A46 A(12,17,18) 119.0955 -DE/DX = 0.0 ! ! A47 A(12,17,19) 119.1229 -DE/DX = 0.0 ! ! A48 A(18,17,19) 121.7816 -DE/DX = 0.0 ! ! A49 A(6,24,25) 121.5501 -DE/DX = 0.0 ! ! A50 A(6,24,27) 119.4746 -DE/DX = 0.0 ! ! A51 A(25,24,27) 118.9692 -DE/DX = 0.0 ! ! A52 A(3,25,24) 120.2011 -DE/DX = 0.0 ! ! A53 A(3,25,26) 119.0351 -DE/DX = 0.0 ! ! A54 A(24,25,26) 120.7624 -DE/DX = 0.0 ! ! A55 A(7,33,34) 91.6151 -DE/DX = 0.0 ! ! A56 A(23,33,34) 90.8914 -DE/DX = 0.0 ! ! D1 D(30,1,2,3) -179.8336 -DE/DX = 0.0 ! ! D2 D(31,1,2,3) -61.0339 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 61.3776 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -0.3241 -DE/DX = 0.0 ! ! D5 D(1,2,3,25) 179.4688 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.9611 -DE/DX = 0.0 ! ! D7 D(2,3,4,29) -0.2063 -DE/DX = 0.0 ! ! D8 D(25,3,4,5) 0.1742 -DE/DX = 0.0 ! ! D9 D(25,3,4,29) -179.9932 -DE/DX = 0.0 ! ! D10 D(2,3,25,24) 179.7982 -DE/DX = 0.0 ! ! D11 D(2,3,25,26) -0.6265 -DE/DX = 0.0 ! ! D12 D(4,3,25,24) -0.3971 -DE/DX = 0.0 ! ! D13 D(4,3,25,26) 179.1781 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.6113 -DE/DX = 0.0 ! ! D15 D(3,4,5,28) 178.8351 -DE/DX = 0.0 ! ! D16 D(29,4,5,6) -179.2243 -DE/DX = 0.0 ! ! D17 D(29,4,5,28) -1.0005 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -174.3482 -DE/DX = 0.0 ! ! D19 D(4,5,6,24) -1.1286 -DE/DX = 0.0 ! ! D20 D(28,5,6,7) 7.3949 -DE/DX = 0.0 ! ! D21 D(28,5,6,24) -179.3855 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -151.4251 -DE/DX = 0.0 ! ! D23 D(5,6,7,23) 54.8791 -DE/DX = 0.0 ! ! D24 D(5,6,7,33) -29.9749 -DE/DX = 0.0 ! ! D25 D(24,6,7,8) 35.5635 -DE/DX = 0.0 ! ! D26 D(24,6,7,23) -118.1323 -DE/DX = 0.0 ! ! D27 D(24,6,7,33) 157.0136 -DE/DX = 0.0 ! ! D28 D(5,6,24,25) 0.8981 -DE/DX = 0.0 ! ! D29 D(5,6,24,27) -178.1871 -DE/DX = 0.0 ! ! D30 D(7,6,24,25) 174.2161 -DE/DX = 0.0 ! ! D31 D(7,6,24,27) -4.869 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 30.3127 -DE/DX = 0.0 ! ! D33 D(6,7,8,22) -156.1129 -DE/DX = 0.0 ! ! D34 D(23,7,8,9) -176.2372 -DE/DX = 0.0 ! ! D35 D(23,7,8,22) -2.6629 -DE/DX = 0.0 ! ! D36 D(33,7,8,9) -86.8926 -DE/DX = 0.0 ! ! D37 D(33,7,8,22) 86.6817 -DE/DX = 0.0 ! ! D38 D(6,7,33,34) -158.4495 -DE/DX = 0.0 ! ! D39 D(8,7,33,34) -24.5315 -DE/DX = 0.0 ! ! D40 D(7,8,9,10) -173.2468 -DE/DX = 0.0 ! ! D41 D(7,8,9,14) 9.6874 -DE/DX = 0.0 ! ! D42 D(22,8,9,10) 13.1189 -DE/DX = 0.0 ! ! D43 D(22,8,9,14) -163.9469 -DE/DX = 0.0 ! ! D44 D(8,9,10,11) -179.1838 -DE/DX = 0.0 ! ! D45 D(8,9,10,21) 1.3278 -DE/DX = 0.0 ! ! D46 D(14,9,10,11) -1.8763 -DE/DX = 0.0 ! ! D47 D(14,9,10,21) 178.6353 -DE/DX = 0.0 ! ! D48 D(8,9,14,13) 178.6703 -DE/DX = 0.0 ! ! D49 D(8,9,14,15) -0.1234 -DE/DX = 0.0 ! ! D50 D(10,9,14,13) 1.5419 -DE/DX = 0.0 ! ! D51 D(10,9,14,15) -177.2519 -DE/DX = 0.0 ! ! D52 D(9,10,11,12) 0.7747 -DE/DX = 0.0 ! ! D53 D(9,10,11,20) -179.231 -DE/DX = 0.0 ! ! D54 D(21,10,11,12) -179.7395 -DE/DX = 0.0 ! ! D55 D(21,10,11,20) 0.2548 -DE/DX = 0.0 ! ! D56 D(10,11,12,13) 0.7367 -DE/DX = 0.0 ! ! D57 D(10,11,12,17) -179.9655 -DE/DX = 0.0 ! ! D58 D(20,11,12,13) -179.2577 -DE/DX = 0.0 ! ! D59 D(20,11,12,17) 0.0401 -DE/DX = 0.0 ! ! D60 D(11,12,13,14) -1.0569 -DE/DX = 0.0 ! ! D61 D(11,12,13,16) 178.2259 -DE/DX = 0.0 ! ! D62 D(17,12,13,14) 179.6452 -DE/DX = 0.0 ! ! D63 D(17,12,13,16) -1.0719 -DE/DX = 0.0 ! ! D64 D(11,12,17,18) -0.1546 -DE/DX = 0.0 ! ! D65 D(11,12,17,19) 179.811 -DE/DX = 0.0 ! ! D66 D(13,12,17,18) 179.1426 -DE/DX = 0.0 ! ! D67 D(13,12,17,19) -0.8917 -DE/DX = 0.0 ! ! D68 D(12,13,14,9) -0.1282 -DE/DX = 0.0 ! ! D69 D(12,13,14,15) 178.6723 -DE/DX = 0.0 ! ! D70 D(16,13,14,9) -179.4018 -DE/DX = 0.0 ! ! D71 D(16,13,14,15) -0.6014 -DE/DX = 0.0 ! ! D72 D(34,23,33,7) 91.7886 -DE/DX = 0.0 ! ! D73 D(6,24,25,3) -0.1535 -DE/DX = 0.0 ! ! D74 D(6,24,25,26) -179.7213 -DE/DX = 0.0 ! ! D75 D(27,24,25,3) 178.9362 -DE/DX = 0.0 ! ! D76 D(27,24,25,26) -0.6316 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.169222 0.293385 1.000456 2 8 0 -0.240235 -0.706310 1.419590 3 6 0 0.957363 -0.301974 1.935096 4 6 0 1.349632 1.029945 2.079277 5 6 0 2.597475 1.328803 2.619826 6 6 0 3.487474 0.327884 3.016782 7 6 0 4.763465 0.642946 3.704808 8 6 0 5.930398 -0.096322 3.666434 9 6 0 6.454590 -0.929945 2.631936 10 6 0 7.619451 -1.704188 2.899398 11 6 0 8.193100 -2.516612 1.952797 12 6 0 7.632487 -2.584678 0.667522 13 6 0 6.502184 -1.812800 0.354202 14 6 0 5.931803 -1.007992 1.310239 15 1 0 5.076024 -0.406174 1.041767 16 1 0 6.096001 -1.850833 -0.646503 17 7 0 8.217244 -3.422581 -0.319889 18 8 0 9.229765 -4.087978 -0.027731 19 8 0 7.703606 -3.472822 -1.454250 20 1 0 9.070084 -3.104031 2.183827 21 1 0 8.060281 -1.653457 3.888299 22 1 0 6.600868 0.045297 4.509395 23 1 0 4.637708 1.242257 4.596219 24 6 0 3.066340 -1.003755 2.872725 25 6 0 1.826657 -1.318318 2.341176 26 1 0 1.512802 -2.350369 2.239940 27 1 0 3.716885 -1.806305 3.196939 28 1 0 2.913044 2.358111 2.715920 29 1 0 0.699373 1.838091 1.774593 30 1 0 -2.039263 -0.245394 0.632853 31 1 0 -1.463304 0.934133 1.835461 32 1 0 -0.753803 0.906251 0.196684 33 8 0 5.155533 2.632247 2.807919 34 1 0 6.096517 2.568981 3.011716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427613 0.000000 3 C 2.397992 1.365091 0.000000 4 C 2.837428 2.444881 1.395948 0.000000 5 C 4.228765 3.692540 2.412107 1.392344 0.000000 6 C 5.074601 4.185259 2.822805 2.437657 1.396965 7 C 6.529355 5.663896 4.302460 3.800838 2.517756 8 C 7.593676 6.595234 5.269811 4.977043 3.772896 9 C 7.891816 6.807384 5.576687 5.496107 4.469835 10 C 9.210703 8.059793 6.876009 6.889028 5.873452 11 C 9.821207 8.641912 7.567089 7.708899 6.822255 12 C 9.266292 8.128569 7.167619 7.384634 6.669196 13 C 7.981486 6.915171 5.960442 6.132363 5.499952 14 C 7.225933 6.180375 5.063000 5.073549 4.277075 15 H 6.284439 5.338112 4.215716 4.126119 3.412275 16 H 7.752006 6.762142 5.955604 6.185206 5.746188 17 N 10.181230 9.051678 8.217604 8.529072 7.924606 18 O 11.331038 10.159297 9.306941 9.629595 8.963166 19 O 9.946706 8.889160 8.188635 8.551825 8.107174 20 H 10.852934 9.644437 8.586596 8.758199 7.857148 21 H 9.864763 8.711497 7.489522 7.450235 6.351783 22 H 8.529273 7.544038 6.212630 5.869454 4.609232 23 H 6.895672 6.138584 4.796995 4.146265 2.841860 24 C 4.809152 3.624019 2.412349 2.777153 2.392618 25 C 3.656557 2.344338 1.397687 2.410494 2.771111 26 H 3.964720 2.539497 2.144146 3.388061 3.854495 27 H 5.753892 4.475238 3.386771 3.859710 3.378615 28 H 4.885775 4.584137 3.392702 2.147928 1.080875 29 H 2.545006 2.735483 2.161527 1.081097 2.139295 30 H 1.087376 2.016903 3.267844 3.899134 5.284458 31 H 1.092829 2.088037 2.719837 2.825108 4.154626 32 H 1.092808 2.087967 2.722127 2.825579 4.157070 33 O 6.981384 6.495208 5.195777 4.193229 2.877152 34 H 7.874926 7.308681 5.984346 5.076514 3.732950 6 7 8 9 10 6 C 0.000000 7 C 1.483508 0.000000 8 C 2.563178 1.381928 0.000000 9 C 3.245616 2.546555 1.428247 0.000000 10 C 4.606120 3.783436 2.454888 1.424040 0.000000 11 C 5.600549 4.981441 3.730171 2.449727 1.373011 12 C 5.584190 5.279579 4.252351 2.825687 2.399312 13 C 4.556352 4.503376 3.774137 2.443311 2.781745 14 C 3.266742 3.134417 2.526419 1.423474 2.420386 15 H 2.638754 2.879259 2.777560 2.168737 3.406561 16 H 4.997087 5.189267 4.659093 3.424147 3.862100 17 N 6.897108 6.682461 5.673132 4.246582 3.697842 18 O 7.857659 7.500755 6.361288 4.974796 4.104101 19 O 7.225737 7.224947 6.384859 4.972242 4.699936 20 H 6.605860 5.907638 4.593698 3.430490 2.139144 21 H 5.059231 4.021956 2.647696 2.163368 1.083895 22 H 3.464243 2.092988 1.086357 2.120695 2.586562 23 H 2.157252 1.081481 2.080226 3.446437 4.522337 24 C 1.404055 2.506835 3.107449 3.397597 4.606750 25 C 2.434078 3.785616 4.482218 4.653293 5.832407 26 H 3.416994 4.655381 5.160500 5.156795 6.176050 27 H 2.154031 2.711474 2.836213 2.929550 3.915225 28 H 2.131269 2.709935 4.004016 4.833313 6.219824 29 H 3.405475 4.655205 5.889366 6.443569 7.854961 30 H 6.046204 7.516858 8.528794 8.752741 10.027765 31 H 5.125744 6.507833 7.686425 8.173261 9.517833 32 H 5.126001 6.543432 7.597556 7.827068 9.177714 33 O 2.852390 2.217080 2.963537 3.795751 4.988379 34 H 3.439426 2.442748 2.749563 3.537645 4.537832 11 12 13 14 15 11 C 0.000000 12 C 1.403869 0.000000 13 C 2.431060 1.404119 0.000000 14 C 2.793256 2.406522 1.373702 0.000000 15 H 3.872995 3.379563 2.117847 1.080102 0.000000 16 H 3.405502 2.150809 1.080667 2.136863 2.444922 17 N 2.446725 1.420916 2.446880 3.702810 4.562903 18 O 2.732463 2.300996 3.572395 4.706701 5.652705 19 O 3.572382 2.301256 2.733055 4.105737 4.747485 20 H 1.080526 2.153042 3.407185 3.873672 4.953307 21 H 2.123405 3.379879 3.865604 3.404913 4.308625 22 H 3.954084 4.768752 4.552790 3.433899 3.814895 23 H 5.810128 6.248903 5.550167 4.187596 3.942534 24 C 5.423899 5.311491 4.336189 3.263780 2.783584 25 C 6.489865 6.173528 5.104227 4.243979 3.616470 26 H 6.688533 6.322811 5.360869 4.711039 4.232264 27 H 4.699886 4.726072 3.979835 3.017085 2.907300 28 H 7.226637 7.134441 5.988000 4.734923 3.888772 29 H 8.668976 8.297865 7.001366 5.974457 4.972809 30 H 10.564182 9.950688 8.688540 8.036063 7.128840 31 H 10.255123 9.822399 8.555043 7.663897 6.722290 32 H 9.738942 9.096051 7.750316 7.042845 6.035188 33 O 6.038940 6.158969 5.252869 4.012103 3.515340 34 H 5.601806 5.866400 5.140715 3.964453 3.711288 16 17 18 19 20 16 H 0.000000 17 N 2.660214 0.000000 18 O 3.899765 1.246318 0.000000 19 O 2.422333 1.246244 2.177736 0.000000 20 H 4.292603 2.664095 2.425828 3.903700 0.000000 21 H 4.945885 4.567634 4.757087 5.655099 2.455421 22 H 5.516655 6.161236 6.676869 7.011295 4.628559 23 H 6.259389 7.664327 8.418985 8.260743 6.660015 24 C 4.720312 6.524976 7.477492 6.806118 6.397709 25 C 5.238043 7.235247 8.251590 7.320224 7.461954 26 H 5.439375 7.256163 8.228799 7.296095 7.594976 27 H 4.520422 5.935795 6.782063 6.348605 5.600645 28 H 6.257181 8.412317 9.432955 8.622041 8.247864 29 H 6.970901 9.411690 10.542023 9.364321 9.729380 30 H 8.390274 10.779525 11.924462 10.473575 11.575617 31 H 8.429666 10.832336 11.959716 10.689981 11.286292 32 H 7.431843 9.974232 11.165317 9.665900 10.795362 33 O 5.737204 7.471157 8.354741 7.869601 6.972666 34 H 5.737362 7.176064 7.960565 7.683162 6.458372 21 22 23 24 25 21 H 0.000000 22 H 2.324093 0.000000 23 H 4.538757 2.300924 0.000000 24 C 5.137407 4.033869 3.237932 0.000000 25 C 6.431483 5.417907 4.420833 1.385029 0.000000 26 H 6.787654 6.064492 5.312630 2.151107 1.083458 27 H 4.400730 3.669923 3.478452 1.082779 2.131531 28 H 6.630324 4.708048 2.784802 3.369010 3.851857 29 H 8.416746 6.746918 4.881298 3.858045 3.399221 30 H 10.704268 9.474384 7.905904 5.626661 4.360604 31 H 10.080101 8.542296 6.703661 5.034779 4.019095 32 H 9.892835 8.569242 6.966864 5.040120 4.025708 33 O 5.288859 3.417064 2.323410 4.193976 5.187121 34 H 4.738539 2.977650 2.529619 4.686762 5.813125 26 27 28 29 30 26 H 0.000000 27 H 2.463703 0.000000 28 H 4.935282 4.268477 0.000000 29 H 4.292017 4.940655 2.461067 0.000000 30 H 4.430668 6.491858 5.970155 3.625550 0.000000 31 H 4.450704 6.016476 4.685652 2.344785 1.780248 32 H 4.462955 6.028809 4.679766 2.338769 1.780151 33 O 6.198269 4.682070 2.261056 4.642823 8.048404 34 H 6.768019 4.983983 3.204132 5.585144 8.931439 31 32 33 34 31 H 0.000000 32 H 1.785990 0.000000 33 O 6.902048 6.687141 0.000000 34 H 7.823502 7.590517 0.964876 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.613338 -2.204713 0.393963 2 8 0 4.453367 -2.147990 -0.436295 3 6 0 3.638165 -1.057616 -0.336262 4 6 0 3.851720 0.015423 0.530717 5 6 0 2.953424 1.079071 0.549152 6 6 0 1.823833 1.103945 -0.272380 7 6 0 0.933872 2.288711 -0.343751 8 6 0 -0.417766 2.293979 -0.631450 9 6 0 -1.414028 1.303159 -0.375276 10 6 0 -2.721953 1.492720 -0.905644 11 6 0 -3.737864 0.594653 -0.689867 12 6 0 -3.498395 -0.546653 0.091750 13 6 0 -2.230791 -0.754329 0.658847 14 6 0 -1.219160 0.146810 0.431670 15 1 0 -0.258108 -0.020895 0.895215 16 1 0 -2.065447 -1.621269 1.282481 17 7 0 -4.542037 -1.483243 0.321132 18 8 0 -5.664914 -1.273543 -0.177346 19 8 0 -4.309818 -2.492332 1.014628 20 1 0 -4.718949 0.754639 -1.113437 21 1 0 -2.915368 2.373774 -1.506613 22 1 0 -0.806918 3.226983 -1.029239 23 1 0 1.452154 3.204616 -0.592957 24 6 0 1.636278 0.019220 -1.143912 25 6 0 2.522558 -1.044566 -1.178153 26 1 0 2.367874 -1.873037 -1.859027 27 1 0 0.788154 0.017083 -1.817033 28 1 0 3.104522 1.903103 1.232109 29 1 0 4.705426 0.034284 1.193740 30 1 0 6.107741 -3.141841 0.149541 31 1 0 6.288878 -1.371211 0.186128 32 1 0 5.341774 -2.201326 1.452486 33 8 0 1.222834 3.060184 1.714592 34 1 0 0.391391 3.548366 1.677635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542923 0.1543960 0.1310954 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16034 -19.14515 -19.14511 -19.02997 -14.53865 Alpha occ. eigenvalues -- -10.23700 -10.22079 -10.21971 -10.19838 -10.19837 Alpha occ. eigenvalues -- -10.18942 -10.18930 -10.17871 -10.17738 -10.17709 Alpha occ. eigenvalues -- -10.17589 -10.17255 -10.17109 -10.17048 -10.15576 Alpha occ. eigenvalues -- -1.21170 -1.07188 -1.03599 -0.88359 -0.87068 Alpha occ. eigenvalues -- -0.85899 -0.82021 -0.78331 -0.76318 -0.75569 Alpha occ. eigenvalues -- -0.74355 -0.70976 -0.68040 -0.62467 -0.61445 Alpha occ. eigenvalues -- -0.61176 -0.58836 -0.56190 -0.55241 -0.53655 Alpha occ. eigenvalues -- -0.52529 -0.51580 -0.49590 -0.49241 -0.47323 Alpha occ. eigenvalues -- -0.47210 -0.45653 -0.44980 -0.43680 -0.43384 Alpha occ. eigenvalues -- -0.42801 -0.42153 -0.41230 -0.39015 -0.38584 Alpha occ. eigenvalues -- -0.38139 -0.36476 -0.35784 -0.35669 -0.34409 Alpha occ. eigenvalues -- -0.33371 -0.32561 -0.31648 -0.31245 -0.30903 Alpha occ. eigenvalues -- -0.28957 -0.27278 -0.26517 -0.25826 -0.22243 Alpha occ. eigenvalues -- -0.22035 -0.18494 Alpha virt. eigenvalues -- -0.09868 -0.03399 -0.02402 -0.01027 0.00137 Alpha virt. eigenvalues -- 0.00334 0.01179 0.01798 0.02531 0.02720 Alpha virt. eigenvalues -- 0.03011 0.03826 0.04107 0.04568 0.04967 Alpha virt. eigenvalues -- 0.05531 0.05549 0.05942 0.06687 0.06969 Alpha virt. eigenvalues -- 0.07377 0.08077 0.08342 0.09091 0.09681 Alpha virt. eigenvalues -- 0.09803 0.10569 0.10867 0.11403 0.11788 Alpha virt. eigenvalues -- 0.12173 0.12472 0.12808 0.13394 0.13911 Alpha virt. eigenvalues -- 0.14225 0.14282 0.14683 0.15066 0.15182 Alpha virt. eigenvalues -- 0.15641 0.15841 0.16012 0.16621 0.17090 Alpha virt. eigenvalues -- 0.17278 0.17450 0.17928 0.18048 0.18399 Alpha virt. eigenvalues -- 0.18830 0.19049 0.19737 0.20096 0.20178 Alpha virt. eigenvalues -- 0.20501 0.20974 0.21095 0.21294 0.21346 Alpha virt. eigenvalues -- 0.21491 0.21994 0.22240 0.22373 0.22765 Alpha virt. eigenvalues -- 0.23290 0.23341 0.23845 0.24160 0.24481 Alpha virt. eigenvalues -- 0.25147 0.25284 0.25624 0.26114 0.26396 Alpha virt. eigenvalues -- 0.26549 0.26817 0.26952 0.27376 0.27839 Alpha virt. eigenvalues -- 0.28247 0.28401 0.28601 0.29016 0.29428 Alpha virt. eigenvalues -- 0.29808 0.30319 0.30779 0.30991 0.31070 Alpha virt. eigenvalues -- 0.31569 0.31952 0.32107 0.32595 0.33011 Alpha virt. eigenvalues -- 0.33733 0.33893 0.34366 0.34765 0.35041 Alpha virt. eigenvalues -- 0.35329 0.36231 0.36846 0.37656 0.38379 Alpha virt. eigenvalues -- 0.38699 0.39126 0.39965 0.40458 0.41713 Alpha virt. eigenvalues -- 0.42334 0.43691 0.43781 0.44670 0.45517 Alpha virt. eigenvalues -- 0.45959 0.47542 0.49011 0.49298 0.50303 Alpha virt. eigenvalues -- 0.50919 0.51137 0.52004 0.52305 0.52798 Alpha virt. eigenvalues -- 0.53452 0.53560 0.54246 0.54700 0.55274 Alpha virt. eigenvalues -- 0.55530 0.56243 0.56958 0.57912 0.58578 Alpha virt. eigenvalues -- 0.58968 0.59458 0.60297 0.60703 0.61011 Alpha virt. eigenvalues -- 0.61463 0.61829 0.62189 0.62589 0.63112 Alpha virt. eigenvalues -- 0.63459 0.63867 0.64505 0.64848 0.65434 Alpha virt. eigenvalues -- 0.65780 0.66183 0.66968 0.67452 0.68199 Alpha virt. eigenvalues -- 0.68547 0.69363 0.69809 0.70348 0.70448 Alpha virt. eigenvalues -- 0.71227 0.71289 0.72037 0.72548 0.73132 Alpha virt. eigenvalues -- 0.73779 0.74439 0.74822 0.74985 0.76194 Alpha virt. eigenvalues -- 0.76641 0.77022 0.78019 0.78603 0.79458 Alpha virt. eigenvalues -- 0.79964 0.80725 0.81209 0.81912 0.82255 Alpha virt. eigenvalues -- 0.82584 0.83011 0.83727 0.84202 0.84856 Alpha virt. eigenvalues -- 0.84963 0.85262 0.86251 0.86507 0.86585 Alpha virt. eigenvalues -- 0.87357 0.87540 0.88153 0.88466 0.89828 Alpha virt. eigenvalues -- 0.90860 0.91815 0.92083 0.92879 0.93387 Alpha virt. eigenvalues -- 0.94584 0.95796 0.97455 0.98255 0.99694 Alpha virt. eigenvalues -- 1.01027 1.01471 1.02983 1.03471 1.04458 Alpha virt. eigenvalues -- 1.05128 1.06311 1.07033 1.07265 1.08271 Alpha virt. eigenvalues -- 1.08914 1.10468 1.11069 1.11408 1.12632 Alpha virt. eigenvalues -- 1.13356 1.14299 1.15036 1.15559 1.16620 Alpha virt. eigenvalues -- 1.16852 1.17596 1.17950 1.18613 1.19667 Alpha virt. eigenvalues -- 1.19761 1.21112 1.21414 1.22243 1.22633 Alpha virt. eigenvalues -- 1.24261 1.24922 1.25531 1.26205 1.26677 Alpha virt. eigenvalues -- 1.27080 1.28845 1.29392 1.30552 1.31006 Alpha virt. eigenvalues -- 1.31663 1.32405 1.33581 1.33685 1.34432 Alpha virt. eigenvalues -- 1.34915 1.36429 1.37080 1.37495 1.37979 Alpha virt. eigenvalues -- 1.38563 1.39345 1.39963 1.40615 1.41713 Alpha virt. eigenvalues -- 1.42492 1.42786 1.44290 1.44863 1.47449 Alpha virt. eigenvalues -- 1.48600 1.51452 1.52619 1.52659 1.53380 Alpha virt. eigenvalues -- 1.53947 1.56157 1.56478 1.58979 1.60370 Alpha virt. eigenvalues -- 1.60506 1.62733 1.63146 1.63491 1.64753 Alpha virt. eigenvalues -- 1.65839 1.66590 1.66913 1.69225 1.69866 Alpha virt. eigenvalues -- 1.70425 1.72588 1.73754 1.74834 1.75543 Alpha virt. eigenvalues -- 1.75869 1.76920 1.78404 1.78855 1.79518 Alpha virt. eigenvalues -- 1.80855 1.81702 1.83643 1.83943 1.84932 Alpha virt. eigenvalues -- 1.86136 1.86604 1.87396 1.87553 1.90168 Alpha virt. eigenvalues -- 1.90995 1.91126 1.92135 1.94925 1.95640 Alpha virt. eigenvalues -- 1.98118 1.99662 2.01149 2.01828 2.04395 Alpha virt. eigenvalues -- 2.05896 2.07125 2.14191 2.15855 2.17624 Alpha virt. eigenvalues -- 2.18427 2.18679 2.20277 2.22372 2.22404 Alpha virt. eigenvalues -- 2.25132 2.25895 2.29115 2.29540 2.32533 Alpha virt. eigenvalues -- 2.33319 2.34887 2.37926 2.38290 2.39699 Alpha virt. eigenvalues -- 2.40243 2.41691 2.45403 2.50005 2.52472 Alpha virt. eigenvalues -- 2.53397 2.54044 2.59213 2.59621 2.61976 Alpha virt. eigenvalues -- 2.62736 2.64038 2.64306 2.65045 2.66723 Alpha virt. eigenvalues -- 2.67381 2.69313 2.70246 2.72693 2.75259 Alpha virt. eigenvalues -- 2.76919 2.77851 2.78154 2.79847 2.81164 Alpha virt. eigenvalues -- 2.81333 2.82601 2.83793 2.84573 2.85251 Alpha virt. eigenvalues -- 2.85451 2.86249 2.88314 2.89558 2.90125 Alpha virt. eigenvalues -- 2.92798 2.93734 2.94456 2.96840 2.97415 Alpha virt. eigenvalues -- 2.99934 3.04080 3.04802 3.06086 3.06913 Alpha virt. eigenvalues -- 3.07336 3.09121 3.10050 3.11442 3.12277 Alpha virt. eigenvalues -- 3.12629 3.14460 3.15023 3.15979 3.16351 Alpha virt. eigenvalues -- 3.17324 3.19273 3.19906 3.21889 3.23529 Alpha virt. eigenvalues -- 3.25020 3.25980 3.27407 3.27913 3.29578 Alpha virt. eigenvalues -- 3.30968 3.32505 3.33425 3.35028 3.35872 Alpha virt. eigenvalues -- 3.36794 3.37183 3.37621 3.38440 3.39545 Alpha virt. eigenvalues -- 3.40710 3.42969 3.43450 3.44247 3.45858 Alpha virt. eigenvalues -- 3.47504 3.49154 3.49705 3.50510 3.51105 Alpha virt. eigenvalues -- 3.52091 3.53538 3.54906 3.56331 3.57051 Alpha virt. eigenvalues -- 3.57991 3.58279 3.58973 3.59977 3.60806 Alpha virt. eigenvalues -- 3.61307 3.62331 3.63052 3.63895 3.64386 Alpha virt. eigenvalues -- 3.64887 3.65494 3.66347 3.68234 3.69372 Alpha virt. eigenvalues -- 3.69603 3.70621 3.72919 3.73890 3.75438 Alpha virt. eigenvalues -- 3.76417 3.77529 3.79298 3.79837 3.80284 Alpha virt. eigenvalues -- 3.81430 3.82756 3.83337 3.83679 3.85561 Alpha virt. eigenvalues -- 3.87025 3.88376 3.91234 3.93043 3.94742 Alpha virt. eigenvalues -- 3.95573 3.95927 3.97454 3.98948 3.99949 Alpha virt. eigenvalues -- 4.01120 4.04096 4.06547 4.07959 4.11658 Alpha virt. eigenvalues -- 4.12452 4.15301 4.16408 4.17663 4.17830 Alpha virt. eigenvalues -- 4.20855 4.25259 4.28581 4.36470 4.41561 Alpha virt. eigenvalues -- 4.47265 4.56009 4.57465 4.63564 4.67609 Alpha virt. eigenvalues -- 4.69393 4.76796 4.78981 4.82678 4.85233 Alpha virt. eigenvalues -- 4.86526 4.87796 5.01716 5.02795 5.04047 Alpha virt. eigenvalues -- 5.06496 5.07283 5.11133 5.14136 5.17815 Alpha virt. eigenvalues -- 5.22206 5.27414 5.28681 5.49597 5.51232 Alpha virt. eigenvalues -- 5.55273 5.74625 5.89152 6.00978 6.30688 Alpha virt. eigenvalues -- 6.73832 6.75348 6.82217 6.85660 6.91165 Alpha virt. eigenvalues -- 6.92821 6.94467 6.96682 6.97951 6.99539 Alpha virt. eigenvalues -- 7.03274 7.05724 7.06042 7.08083 7.16922 Alpha virt. eigenvalues -- 7.20394 7.27497 7.30465 7.44535 7.51836 Alpha virt. eigenvalues -- 23.70122 23.73626 23.93152 23.99148 23.99878 Alpha virt. eigenvalues -- 24.04558 24.06460 24.07930 24.08362 24.11238 Alpha virt. eigenvalues -- 24.14208 24.15563 24.17977 24.21129 24.23760 Alpha virt. eigenvalues -- 35.56602 49.95545 50.01517 50.04888 50.07124 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.880088 0.209153 -0.049544 -0.170102 -0.074773 0.001859 2 O 0.209153 8.470778 0.516359 0.057246 0.060372 -0.092105 3 C -0.049544 0.516359 7.421504 -0.837306 1.025422 -1.443410 4 C -0.170102 0.057246 -0.837306 12.443346 -5.254783 0.754797 5 C -0.074773 0.060372 1.025422 -5.254783 13.912662 1.093893 6 C 0.001859 -0.092105 -1.443410 0.754797 1.093893 16.054956 7 C -0.011921 -0.006274 -0.476863 0.724750 -1.971833 -2.705708 8 C -0.003076 -0.001274 -0.024497 -0.740253 -0.202081 -1.592877 9 C -0.002772 0.000176 0.019043 0.018281 -0.175940 -1.386150 10 C -0.000726 0.000014 0.028017 -0.216536 0.095673 -1.402707 11 C 0.000028 0.000048 -0.012889 0.056081 -0.092388 -0.395989 12 C 0.000233 0.000300 -0.016633 0.028213 -0.042453 0.004676 13 C 0.000459 0.003094 -0.099066 0.407460 -0.443349 -1.174137 14 C 0.002607 -0.003856 -0.057932 0.234661 -0.140278 3.019321 15 H 0.000082 0.000054 0.004441 0.002376 0.016422 0.006809 16 H -0.000001 -0.000000 -0.000150 -0.000169 -0.000079 -0.001074 17 N 0.000001 -0.000001 0.000306 -0.000064 -0.000163 0.002960 18 O -0.000000 -0.000000 0.000006 -0.000014 -0.000004 -0.000303 19 O -0.000001 0.000000 -0.000106 -0.000070 0.000194 -0.000616 20 H 0.000000 -0.000000 0.000006 -0.000009 0.000032 0.000275 21 H -0.000000 0.000000 0.000034 -0.000106 -0.000258 0.001162 22 H -0.000001 0.000000 -0.000313 -0.000264 -0.005035 -0.018586 23 H -0.000017 -0.000020 -0.008079 0.059073 -0.024655 -0.141125 24 C 0.031096 0.113652 1.482047 -2.407841 0.182605 -5.673437 25 C 0.127154 -0.725930 -1.537690 0.573066 -2.159137 0.376247 26 H -0.001933 0.008319 -0.102618 0.027335 -0.012531 0.019635 27 H 0.000080 -0.000939 0.032206 -0.007379 0.008361 -0.058485 28 H 0.000559 -0.000460 0.016170 -0.000854 0.358732 -0.052588 29 H -0.004298 -0.007147 -0.155411 0.435669 0.029893 0.045620 30 H 0.407366 -0.046227 0.016382 -0.003051 0.000635 -0.001273 31 H 0.412917 -0.033410 -0.021936 0.011632 -0.005529 -0.000089 32 H 0.413356 -0.032634 -0.045145 0.017191 0.016899 0.003929 33 O -0.000150 0.000024 0.033308 -0.103936 0.092814 -0.242209 34 H -0.000006 0.000000 0.000140 -0.019010 -0.030606 0.036658 7 8 9 10 11 12 1 C -0.011921 -0.003076 -0.002772 -0.000726 0.000028 0.000233 2 O -0.006274 -0.001274 0.000176 0.000014 0.000048 0.000300 3 C -0.476863 -0.024497 0.019043 0.028017 -0.012889 -0.016633 4 C 0.724750 -0.740253 0.018281 -0.216536 0.056081 0.028213 5 C -1.971833 -0.202081 -0.175940 0.095673 -0.092388 -0.042453 6 C -2.705708 -1.592877 -1.386150 -1.402707 -0.395989 0.004676 7 C 9.197267 -0.128915 -0.354051 -0.895682 0.204337 -0.198662 8 C -0.128915 10.609471 -2.284604 2.527583 -1.193110 -0.410112 9 C -0.354051 -2.284604 11.669078 -1.542010 0.617832 -1.950867 10 C -0.895682 2.527583 -1.542010 11.656266 -0.839841 -0.686834 11 C 0.204337 -1.193110 0.617832 -0.839841 9.564637 0.198124 12 C -0.198662 -0.410112 -1.950867 -0.686834 0.198124 10.331550 13 C 1.269471 -1.097139 0.015069 -1.416752 -0.787632 0.412180 14 C -0.662594 -0.618232 -0.132496 -2.389982 -1.640561 -1.402280 15 H -0.015569 0.000821 -0.106004 0.017667 0.000661 0.032831 16 H 0.000516 -0.000015 0.037917 -0.002903 -0.008874 -0.127205 17 N -0.000799 -0.008563 -0.011875 -0.006361 -0.078104 0.118135 18 O 0.000690 0.007616 0.035936 0.107957 0.189490 -0.469621 19 O 0.002350 0.009668 0.049547 0.029576 0.065867 -0.484677 20 H 0.001493 0.008865 0.012727 -0.002791 0.448401 -0.105936 21 H -0.006782 0.000515 -0.093155 0.442757 -0.044423 0.024783 22 H 0.011675 0.441812 -0.131798 -0.006203 0.019770 0.001485 23 H 0.446962 -0.047826 0.062027 -0.004834 0.002277 -0.000206 24 C 1.057767 1.062273 0.676322 0.730147 0.099194 -0.036820 25 C 0.858355 -0.069787 -0.022867 -0.069230 0.075825 0.022365 26 H 0.008212 0.001523 -0.001696 -0.000151 0.000161 -0.000096 27 H -0.021027 0.008356 0.003248 -0.011992 0.000100 -0.002173 28 H -0.017954 0.000497 0.006733 0.000309 0.000216 0.000091 29 H 0.006340 0.001885 -0.000477 -0.000020 -0.000010 0.000005 30 H -0.000066 -0.000004 0.000001 -0.000000 0.000000 0.000000 31 H -0.000040 -0.000067 -0.000020 -0.000002 -0.000000 0.000003 32 H 0.000406 0.000070 0.000118 0.000007 0.000000 -0.000016 33 O -0.019180 0.109525 0.039326 0.113835 -0.006241 -0.000242 34 H 0.019464 0.015810 -0.042327 0.003858 -0.003130 0.000185 13 14 15 16 17 18 1 C 0.000459 0.002607 0.000082 -0.000001 0.000001 -0.000000 2 O 0.003094 -0.003856 0.000054 -0.000000 -0.000001 -0.000000 3 C -0.099066 -0.057932 0.004441 -0.000150 0.000306 0.000006 4 C 0.407460 0.234661 0.002376 -0.000169 -0.000064 -0.000014 5 C -0.443349 -0.140278 0.016422 -0.000079 -0.000163 -0.000004 6 C -1.174137 3.019321 0.006809 -0.001074 0.002960 -0.000303 7 C 1.269471 -0.662594 -0.015569 0.000516 -0.000799 0.000690 8 C -1.097139 -0.618232 0.000821 -0.000015 -0.008563 0.007616 9 C 0.015069 -0.132496 -0.106004 0.037917 -0.011875 0.035936 10 C -1.416752 -2.389982 0.017667 -0.002903 -0.006361 0.107957 11 C -0.787632 -1.640561 0.000661 -0.008874 -0.078104 0.189490 12 C 0.412180 -1.402280 0.032831 -0.127205 0.118135 -0.469621 13 C 12.255911 -3.787695 -0.065986 0.462695 -0.054015 0.017365 14 C -3.787695 15.257593 0.475332 -0.010234 0.073354 0.048600 15 H -0.065986 0.475332 0.540439 -0.005642 -0.000676 0.000057 16 H 0.462695 -0.010234 -0.005642 0.527195 -0.007316 -0.000050 17 N -0.054015 0.073354 -0.000676 -0.007316 6.250170 0.389997 18 O 0.017365 0.048600 0.000057 -0.000050 0.389997 8.014831 19 O 0.211587 0.052790 0.000219 0.000600 0.391427 -0.075661 20 H -0.001799 -0.009453 0.000092 -0.000353 -0.007310 0.000619 21 H 0.001214 0.013390 -0.000465 0.000084 -0.000399 0.000116 22 H -0.002403 0.005576 -0.000185 0.000029 -0.000044 0.000002 23 H 0.007203 0.005180 0.000154 -0.000002 -0.000000 -0.000000 24 C 0.183382 -1.690797 -0.016176 -0.000347 -0.001080 0.000157 25 C 0.304101 0.041929 -0.016269 0.001105 -0.000414 0.000084 26 H 0.001661 -0.000556 0.000009 -0.000000 -0.000000 -0.000000 27 H -0.020175 0.005579 0.000379 0.000020 0.000050 -0.000002 28 H 0.001763 -0.001275 -0.000029 -0.000000 -0.000000 -0.000000 29 H -0.000201 0.000411 -0.000007 -0.000000 0.000000 0.000000 30 H 0.000003 -0.000008 0.000000 0.000000 0.000000 0.000000 31 H 0.000060 -0.000011 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000202 0.000118 -0.000002 0.000000 0.000000 0.000000 33 O -0.011511 -0.199707 0.002242 0.000014 -0.000057 0.000001 34 H -0.000280 0.003218 -0.000215 0.000004 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000001 0.000000 -0.000000 -0.000001 -0.000017 0.031096 2 O 0.000000 -0.000000 0.000000 0.000000 -0.000020 0.113652 3 C -0.000106 0.000006 0.000034 -0.000313 -0.008079 1.482047 4 C -0.000070 -0.000009 -0.000106 -0.000264 0.059073 -2.407841 5 C 0.000194 0.000032 -0.000258 -0.005035 -0.024655 0.182605 6 C -0.000616 0.000275 0.001162 -0.018586 -0.141125 -5.673437 7 C 0.002350 0.001493 -0.006782 0.011675 0.446962 1.057767 8 C 0.009668 0.008865 0.000515 0.441812 -0.047826 1.062273 9 C 0.049547 0.012727 -0.093155 -0.131798 0.062027 0.676322 10 C 0.029576 -0.002791 0.442757 -0.006203 -0.004834 0.730147 11 C 0.065867 0.448401 -0.044423 0.019770 0.002277 0.099194 12 C -0.484677 -0.105936 0.024783 0.001485 -0.000206 -0.036820 13 C 0.211587 -0.001799 0.001214 -0.002403 0.007203 0.183382 14 C 0.052790 -0.009453 0.013390 0.005576 0.005180 -1.690797 15 H 0.000219 0.000092 -0.000465 -0.000185 0.000154 -0.016176 16 H 0.000600 -0.000353 0.000084 0.000029 -0.000002 -0.000347 17 N 0.391427 -0.007310 -0.000399 -0.000044 -0.000000 -0.001080 18 O -0.075661 0.000619 0.000116 0.000002 -0.000000 0.000157 19 O 8.013634 -0.000210 0.000055 0.000001 -0.000000 0.000051 20 H -0.000210 0.527511 -0.006485 -0.000064 -0.000001 0.000031 21 H 0.000055 -0.006485 0.556243 0.006377 -0.000068 -0.000504 22 H 0.000001 -0.000064 0.006377 0.593750 -0.013602 0.012288 23 H -0.000000 -0.000001 -0.000068 -0.013602 0.618046 -0.042326 24 C 0.000051 0.000031 -0.000504 0.012288 -0.042326 12.176272 25 C 0.000127 -0.000037 -0.000050 -0.000424 0.010350 -1.976998 26 H 0.000000 -0.000000 -0.000000 -0.000002 0.000020 -0.116935 27 H -0.000003 -0.000001 0.000019 -0.000443 0.000385 0.525608 28 H -0.000000 -0.000000 0.000000 -0.000049 0.003579 0.055726 29 H 0.000000 0.000000 -0.000000 -0.000001 -0.000012 -0.021852 30 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.001981 31 H 0.000000 -0.000000 -0.000000 0.000000 0.000002 -0.004620 32 H -0.000000 -0.000000 0.000000 -0.000000 -0.000001 -0.003867 33 O -0.000002 -0.000000 -0.000044 -0.000388 -0.056758 0.204077 34 H 0.000000 -0.000000 0.000034 -0.000544 -0.000612 0.020846 25 26 27 28 29 30 1 C 0.127154 -0.001933 0.000080 0.000559 -0.004298 0.407366 2 O -0.725930 0.008319 -0.000939 -0.000460 -0.007147 -0.046227 3 C -1.537690 -0.102618 0.032206 0.016170 -0.155411 0.016382 4 C 0.573066 0.027335 -0.007379 -0.000854 0.435669 -0.003051 5 C -2.159137 -0.012531 0.008361 0.358732 0.029893 0.000635 6 C 0.376247 0.019635 -0.058485 -0.052588 0.045620 -0.001273 7 C 0.858355 0.008212 -0.021027 -0.017954 0.006340 -0.000066 8 C -0.069787 0.001523 0.008356 0.000497 0.001885 -0.000004 9 C -0.022867 -0.001696 0.003248 0.006733 -0.000477 0.000001 10 C -0.069230 -0.000151 -0.011992 0.000309 -0.000020 -0.000000 11 C 0.075825 0.000161 0.000100 0.000216 -0.000010 0.000000 12 C 0.022365 -0.000096 -0.002173 0.000091 0.000005 0.000000 13 C 0.304101 0.001661 -0.020175 0.001763 -0.000201 0.000003 14 C 0.041929 -0.000556 0.005579 -0.001275 0.000411 -0.000008 15 H -0.016269 0.000009 0.000379 -0.000029 -0.000007 0.000000 16 H 0.001105 -0.000000 0.000020 -0.000000 -0.000000 0.000000 17 N -0.000414 -0.000000 0.000050 -0.000000 0.000000 0.000000 18 O 0.000084 -0.000000 -0.000002 -0.000000 0.000000 0.000000 19 O 0.000127 0.000000 -0.000003 -0.000000 0.000000 -0.000000 20 H -0.000037 -0.000000 -0.000001 -0.000000 0.000000 -0.000000 21 H -0.000050 -0.000000 0.000019 0.000000 -0.000000 0.000000 22 H -0.000424 -0.000002 -0.000443 -0.000049 -0.000001 -0.000000 23 H 0.010350 0.000020 0.000385 0.003579 -0.000012 0.000000 24 C -1.976998 -0.116935 0.525608 0.055726 -0.021852 0.001981 25 C 10.097762 0.519506 -0.120579 -0.018463 0.013438 -0.005097 26 H 0.519506 0.552679 -0.005637 0.000092 -0.000352 -0.000039 27 H -0.120579 -0.005637 0.553188 -0.000486 0.000122 -0.000001 28 H -0.018463 0.000092 -0.000486 0.532194 -0.005485 -0.000002 29 H 0.013438 -0.000352 0.000122 -0.005485 0.554406 0.000303 30 H -0.005097 -0.000039 -0.000001 -0.000002 0.000303 0.533323 31 H 0.017230 0.000094 -0.000001 0.000050 -0.001718 -0.025651 32 H 0.006244 0.000074 -0.000002 0.000042 -0.001494 -0.025602 33 O -0.045255 0.000023 -0.000350 -0.014527 0.000079 -0.000000 34 H 0.001384 -0.000000 -0.000035 0.001054 -0.000005 -0.000000 31 32 33 34 1 C 0.412917 0.413356 -0.000150 -0.000006 2 O -0.033410 -0.032634 0.000024 0.000000 3 C -0.021936 -0.045145 0.033308 0.000140 4 C 0.011632 0.017191 -0.103936 -0.019010 5 C -0.005529 0.016899 0.092814 -0.030606 6 C -0.000089 0.003929 -0.242209 0.036658 7 C -0.000040 0.000406 -0.019180 0.019464 8 C -0.000067 0.000070 0.109525 0.015810 9 C -0.000020 0.000118 0.039326 -0.042327 10 C -0.000002 0.000007 0.113835 0.003858 11 C -0.000000 0.000000 -0.006241 -0.003130 12 C 0.000003 -0.000016 -0.000242 0.000185 13 C 0.000060 -0.000202 -0.011511 -0.000280 14 C -0.000011 0.000118 -0.199707 0.003218 15 H 0.000000 -0.000002 0.002242 -0.000215 16 H -0.000000 0.000000 0.000014 0.000004 17 N -0.000000 0.000000 -0.000057 0.000000 18 O -0.000000 0.000000 0.000001 0.000000 19 O 0.000000 -0.000000 -0.000002 0.000000 20 H -0.000000 -0.000000 -0.000000 -0.000000 21 H -0.000000 0.000000 -0.000044 0.000034 22 H 0.000000 -0.000000 -0.000388 -0.000544 23 H 0.000002 -0.000001 -0.056758 -0.000612 24 C -0.004620 -0.003867 0.204077 0.020846 25 C 0.017230 0.006244 -0.045255 0.001384 26 H 0.000094 0.000074 0.000023 -0.000000 27 H -0.000001 -0.000002 -0.000350 -0.000035 28 H 0.000050 0.000042 -0.014527 0.001054 29 H -0.001718 -0.001494 0.000079 -0.000005 30 H -0.025651 -0.025602 -0.000000 -0.000000 31 H 0.549258 -0.045230 -0.000004 0.000000 32 H -0.045230 0.549299 0.000006 -0.000000 33 O -0.000004 0.000006 8.741622 0.223694 34 H 0.000000 -0.000000 0.223694 0.543137 Mulliken charges: 1 1 C -0.167717 2 O -0.489313 3 C 0.294196 4 C -0.089430 5 C -0.258733 6 C 0.960068 7 C -0.316134 8 C -0.383859 9 C 0.975727 10 C -0.258111 11 C -0.439856 12 C 0.759675 13 C -0.592337 14 C -0.491715 15 H 0.126137 16 H 0.134235 17 N -0.049158 18 O -0.267866 19 O -0.266349 20 H 0.134398 21 H 0.105956 22 H 0.087583 23 H 0.124886 24 C -0.621922 25 C -0.278047 26 H 0.103200 27 H 0.112010 28 H 0.134366 29 H 0.110318 30 H 0.147027 31 H 0.147078 32 H 0.146436 33 O -0.860032 34 H 0.227281 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.272824 2 O -0.489313 3 C 0.294196 4 C 0.020888 5 C -0.124367 6 C 0.960068 7 C -0.191248 8 C -0.296276 9 C 0.975727 10 C -0.152155 11 C -0.305458 12 C 0.759675 13 C -0.458102 14 C -0.365577 17 N -0.049158 18 O -0.267866 19 O -0.266349 24 C -0.509912 25 C -0.174847 33 O -0.632750 Electronic spatial extent (au): = 7996.7780 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.6501 Y= -3.4795 Z= -5.7889 Tot= 10.2050 Quadrupole moment (field-independent basis, Debye-Ang): XX= -168.1024 YY= -153.3420 ZZ= -133.6669 XY= -42.3671 XZ= 5.6830 YZ= -17.4586 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3986 YY= -1.6382 ZZ= 18.0368 XY= -42.3671 XZ= 5.6830 YZ= -17.4586 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 431.4638 YYY= -63.6241 ZZZ= -22.1466 XYY= 9.7519 XXY= 72.3530 XXZ= 5.1448 XZZ= -18.2304 YZZ= -44.5220 YYZ= -64.3046 XYZ= -46.3070 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9070.7668 YYYY= -2377.5060 ZZZZ= -674.0289 XXXY= -969.8847 XXXZ= 286.1645 YYYX= -321.6961 YYYZ= -169.1184 ZZZX= -32.4695 ZZZY= -74.4346 XXYY= -1935.4202 XXZZ= -1471.9725 YYZZ= -563.0486 XXYZ= -46.7806 YYXZ= -8.8998 ZZXY= -81.0417 N-N= 1.418934138596D+03 E-N=-5.041032215362D+03 KE= 9.321978990904D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FTS\RB3LYP\6-311+G(2d,p)\C15H14N1O4(1-)\ESSELMAN\ 31-Mar-2025\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) SCRF =(PCM,Solvent=Water) freq\\C15H14O4N(-1) (Z) intermediate E1cB TS2 (H2 O)\\-1,1\C,-1.1692216966,0.2933845971,1.0004561805\O,-0.2402351019,-0. 7063098617,1.4195900009\C,0.957362817,-0.3019742876,1.9350963239\C,1.3 496320928,1.0299445164,2.0792774029\C,2.5974750319,1.3288032669,2.6198 257533\C,3.487473519,0.3278843549,3.0167821412\C,4.7634645558,0.642946 1062,3.7048076154\C,5.9303982306,-0.0963221124,3.6664335942\C,6.454590 035,-0.9299447515,2.6319360996\C,7.6194514082,-1.7041880086,2.89939774 29\C,8.1931001974,-2.5166121338,1.9527965545\C,7.6324873628,-2.5846780 246,0.6675224136\C,6.5021840203,-1.8128004524,0.3542023434\C,5.9318034 398,-1.0079917951,1.3102393436\H,5.0760235864,-0.4061744154,1.04176656 2\H,6.0960008286,-1.8508334188,-0.6465025027\N,8.2172439228,-3.4225812 601,-0.3198888001\O,9.2297645109,-4.087978402,-0.027731196\O,7.7036057 194,-3.4728222109,-1.4542504717\H,9.0700835882,-3.1040307425,2.1838269 5\H,8.0602807052,-1.6534567118,3.8882986885\H,6.6008684974,0.045297223 7,4.5093951214\H,4.6377078773,1.2422566193,4.5962188566\C,3.0663396324 ,-1.0037553872,2.8727246187\C,1.8266569369,-1.3183182861,2.3411763563\ H,1.5128023258,-2.3503688225,2.2399404888\H,3.7168850348,-1.8063047859 ,3.1969391315\H,2.9130436553,2.3581107531,2.7159198216\H,0.6993733899, 1.8380911236,1.7745928221\H,-2.0392627373,-0.2453944345,0.6328525308\H ,-1.463303815,0.9341331776,1.8354609903\H,-0.7538025886,0.9062512635,0 .1966839525\O,5.1555328647,2.6322465235,2.8079185837\H,6.0965167619,2. 5689814986,3.0117156156\\Version=ES64L-G16RevC.01\State=1-A\HF=-935.94 17109\RMSD=3.428e-09\RMSF=1.992e-05\Dipole=-3.6303913,-1.1693413,1.254 1189\Quadrupole=10.7474676,-20.2597202,9.5122526,10.3159234,22.04063,- 21.0489475\PG=C01 [X(C15H14N1O4)]\\@ The archive entry for this job was punched. LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 4 days 4 hours 34 minutes 9.0 seconds. Elapsed time: 0 days 6 hours 20 minutes 1.5 seconds. File lengths (MBytes): RWF= 1256 Int= 0 D2E= 0 Chk= 45 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 31 03:41:55 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-1704971/237323/Gau-570290.chk" --------------------------------------------- C15H14O4N(-1) (Z) intermediate E1cB TS2 (H2O) --------------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-1.1692216966,0.2933845971,1.0004561805 O,0,-0.2402351019,-0.7063098617,1.4195900009 C,0,0.957362817,-0.3019742876,1.9350963239 C,0,1.3496320928,1.0299445164,2.0792774029 C,0,2.5974750319,1.3288032669,2.6198257533 C,0,3.487473519,0.3278843549,3.0167821412 C,0,4.7634645558,0.6429461062,3.7048076154 C,0,5.9303982306,-0.0963221124,3.6664335942 C,0,6.454590035,-0.9299447515,2.6319360996 C,0,7.6194514082,-1.7041880086,2.8993977429 C,0,8.1931001974,-2.5166121338,1.9527965545 C,0,7.6324873628,-2.5846780246,0.6675224136 C,0,6.5021840203,-1.8128004524,0.3542023434 C,0,5.9318034398,-1.0079917951,1.3102393436 H,0,5.0760235864,-0.4061744154,1.041766562 H,0,6.0960008286,-1.8508334188,-0.6465025027 N,0,8.2172439228,-3.4225812601,-0.3198888001 O,0,9.2297645109,-4.087978402,-0.027731196 O,0,7.7036057194,-3.4728222109,-1.4542504717 H,0,9.0700835882,-3.1040307425,2.18382695 H,0,8.0602807052,-1.6534567118,3.8882986885 H,0,6.6008684974,0.0452972237,4.5093951214 H,0,4.6377078773,1.2422566193,4.5962188566 C,0,3.0663396324,-1.0037553872,2.8727246187 C,0,1.8266569369,-1.3183182861,2.3411763563 H,0,1.5128023258,-2.3503688225,2.2399404888 H,0,3.7168850348,-1.8063047859,3.1969391315 H,0,2.9130436553,2.3581107531,2.7159198216 H,0,0.6993733899,1.8380911236,1.7745928221 H,0,-2.0392627373,-0.2453944345,0.6328525308 H,0,-1.463303815,0.9341331776,1.8354609903 H,0,-0.7538025886,0.9062512635,0.1966839525 O,0,5.1555328647,2.6322465235,2.8079185837 H,0,6.0965167619,2.5689814986,3.0117156156 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4276 calculate D2E/DX2 analytically ! ! R2 R(1,30) 1.0874 calculate D2E/DX2 analytically ! ! R3 R(1,31) 1.0928 calculate D2E/DX2 analytically ! ! R4 R(1,32) 1.0928 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3651 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3959 calculate D2E/DX2 analytically ! ! R7 R(3,25) 1.3977 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3923 calculate D2E/DX2 analytically ! ! R9 R(4,29) 1.0811 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.397 calculate D2E/DX2 analytically ! ! R11 R(5,28) 1.0809 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4835 calculate D2E/DX2 analytically ! ! R13 R(6,24) 1.4041 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3819 calculate D2E/DX2 analytically ! ! R15 R(7,23) 1.0815 calculate D2E/DX2 analytically ! ! R16 R(7,33) 2.2171 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.4282 calculate D2E/DX2 analytically ! ! R18 R(8,22) 1.0864 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.424 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.4235 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.373 calculate D2E/DX2 analytically ! ! R22 R(10,21) 1.0839 calculate D2E/DX2 analytically ! ! R23 R(11,12) 1.4039 calculate D2E/DX2 analytically ! ! R24 R(11,20) 1.0805 calculate D2E/DX2 analytically ! ! R25 R(12,13) 1.4041 calculate D2E/DX2 analytically ! ! R26 R(12,17) 1.4209 calculate D2E/DX2 analytically ! ! R27 R(13,14) 1.3737 calculate D2E/DX2 analytically ! ! R28 R(13,16) 1.0807 calculate D2E/DX2 analytically ! ! R29 R(14,15) 1.0801 calculate D2E/DX2 analytically ! ! R30 R(17,18) 1.2463 calculate D2E/DX2 analytically ! ! R31 R(17,19) 1.2462 calculate D2E/DX2 analytically ! ! R32 R(23,33) 2.3234 calculate D2E/DX2 analytically ! ! R33 R(24,25) 1.385 calculate D2E/DX2 analytically ! ! R34 R(24,27) 1.0828 calculate D2E/DX2 analytically ! ! R35 R(25,26) 1.0835 calculate D2E/DX2 analytically ! ! R36 R(33,34) 0.9649 calculate D2E/DX2 analytically ! ! A1 A(2,1,30) 105.84 calculate D2E/DX2 analytically ! ! A2 A(2,1,31) 111.1838 calculate D2E/DX2 analytically ! ! A3 A(2,1,32) 111.1794 calculate D2E/DX2 analytically ! ! A4 A(30,1,31) 109.4816 calculate D2E/DX2 analytically ! ! A5 A(30,1,32) 109.4745 calculate D2E/DX2 analytically ! ! A6 A(31,1,32) 109.6007 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.3165 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 124.6208 calculate D2E/DX2 analytically ! ! A9 A(2,3,25) 116.1022 calculate D2E/DX2 analytically ! ! A10 A(4,3,25) 119.2767 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.7845 calculate D2E/DX2 analytically ! ! A12 A(3,4,29) 121.0047 calculate D2E/DX2 analytically ! ! A13 A(5,4,29) 119.2105 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.8368 calculate D2E/DX2 analytically ! ! A15 A(4,5,28) 120.0381 calculate D2E/DX2 analytically ! ! A16 A(6,5,28) 118.1022 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 121.8432 calculate D2E/DX2 analytically ! ! A18 A(5,6,24) 117.3417 calculate D2E/DX2 analytically ! ! A19 A(7,6,24) 120.4637 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 126.8566 calculate D2E/DX2 analytically ! ! A21 A(6,7,23) 113.5749 calculate D2E/DX2 analytically ! ! A22 A(6,7,33) 98.9193 calculate D2E/DX2 analytically ! ! A23 A(8,7,23) 114.6786 calculate D2E/DX2 analytically ! ! A24 A(8,7,33) 108.6286 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 129.9611 calculate D2E/DX2 analytically ! ! A26 A(7,8,22) 115.4594 calculate D2E/DX2 analytically ! ! A27 A(9,8,22) 114.3058 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 118.7846 calculate D2E/DX2 analytically ! ! A29 A(8,9,14) 124.7318 calculate D2E/DX2 analytically ! ! A30 A(10,9,14) 116.4232 calculate D2E/DX2 analytically ! ! A31 A(9,10,11) 122.275 calculate D2E/DX2 analytically ! ! A32 A(9,10,21) 118.5938 calculate D2E/DX2 analytically ! ! A33 A(11,10,21) 119.1293 calculate D2E/DX2 analytically ! ! A34 A(10,11,12) 119.5405 calculate D2E/DX2 analytically ! ! A35 A(10,11,20) 120.8885 calculate D2E/DX2 analytically ! ! A36 A(12,11,20) 119.5711 calculate D2E/DX2 analytically ! ! A37 A(11,12,13) 119.9405 calculate D2E/DX2 analytically ! ! A38 A(11,12,17) 120.0303 calculate D2E/DX2 analytically ! ! A39 A(13,12,17) 120.0255 calculate D2E/DX2 analytically ! ! A40 A(12,13,14) 120.0669 calculate D2E/DX2 analytically ! ! A41 A(12,13,16) 119.3309 calculate D2E/DX2 analytically ! ! A42 A(14,13,16) 120.5983 calculate D2E/DX2 analytically ! ! A43 A(9,14,13) 121.7239 calculate D2E/DX2 analytically ! ! A44 A(9,14,15) 119.4212 calculate D2E/DX2 analytically ! ! A45 A(13,14,15) 118.8441 calculate D2E/DX2 analytically ! ! A46 A(12,17,18) 119.0955 calculate D2E/DX2 analytically ! ! A47 A(12,17,19) 119.1229 calculate D2E/DX2 analytically ! ! A48 A(18,17,19) 121.7816 calculate D2E/DX2 analytically ! ! A49 A(6,24,25) 121.5501 calculate D2E/DX2 analytically ! ! A50 A(6,24,27) 119.4746 calculate D2E/DX2 analytically ! ! A51 A(25,24,27) 118.9692 calculate D2E/DX2 analytically ! ! A52 A(3,25,24) 120.2011 calculate D2E/DX2 analytically ! ! A53 A(3,25,26) 119.0351 calculate D2E/DX2 analytically ! ! A54 A(24,25,26) 120.7624 calculate D2E/DX2 analytically ! ! A55 A(7,33,34) 91.6151 calculate D2E/DX2 analytically ! ! A56 A(23,33,34) 90.8914 calculate D2E/DX2 analytically ! ! D1 D(30,1,2,3) -179.8336 calculate D2E/DX2 analytically ! ! D2 D(31,1,2,3) -61.0339 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) 61.3776 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -0.3241 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,25) 179.4688 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 179.9611 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,29) -0.2063 calculate D2E/DX2 analytically ! ! D8 D(25,3,4,5) 0.1742 calculate D2E/DX2 analytically ! ! D9 D(25,3,4,29) -179.9932 calculate D2E/DX2 analytically ! ! D10 D(2,3,25,24) 179.7982 calculate D2E/DX2 analytically ! ! D11 D(2,3,25,26) -0.6265 calculate D2E/DX2 analytically ! ! D12 D(4,3,25,24) -0.3971 calculate D2E/DX2 analytically ! ! D13 D(4,3,25,26) 179.1781 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.6113 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,28) 178.8351 calculate D2E/DX2 analytically ! ! D16 D(29,4,5,6) -179.2243 calculate D2E/DX2 analytically ! ! D17 D(29,4,5,28) -1.0005 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) -174.3482 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,24) -1.1286 calculate D2E/DX2 analytically ! ! D20 D(28,5,6,7) 7.3949 calculate D2E/DX2 analytically ! ! D21 D(28,5,6,24) -179.3855 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) -151.4251 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,23) 54.8791 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,33) -29.9749 calculate D2E/DX2 analytically ! ! D25 D(24,6,7,8) 35.5635 calculate D2E/DX2 analytically ! ! D26 D(24,6,7,23) -118.1323 calculate D2E/DX2 analytically ! ! D27 D(24,6,7,33) 157.0136 calculate D2E/DX2 analytically ! ! D28 D(5,6,24,25) 0.8981 calculate D2E/DX2 analytically ! ! D29 D(5,6,24,27) -178.1871 calculate D2E/DX2 analytically ! ! D30 D(7,6,24,25) 174.2161 calculate D2E/DX2 analytically ! ! D31 D(7,6,24,27) -4.869 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) 30.3127 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,22) -156.1129 calculate D2E/DX2 analytically ! ! D34 D(23,7,8,9) -176.2372 calculate D2E/DX2 analytically ! ! D35 D(23,7,8,22) -2.6629 calculate D2E/DX2 analytically ! ! D36 D(33,7,8,9) -86.8926 calculate D2E/DX2 analytically ! ! D37 D(33,7,8,22) 86.6817 calculate D2E/DX2 analytically ! ! D38 D(6,7,33,34) -158.4495 calculate D2E/DX2 analytically ! ! D39 D(8,7,33,34) -24.5315 calculate D2E/DX2 analytically ! ! D40 D(7,8,9,10) -173.2468 calculate D2E/DX2 analytically ! ! D41 D(7,8,9,14) 9.6874 calculate D2E/DX2 analytically ! ! D42 D(22,8,9,10) 13.1189 calculate D2E/DX2 analytically ! ! D43 D(22,8,9,14) -163.9469 calculate D2E/DX2 analytically ! ! D44 D(8,9,10,11) -179.1838 calculate D2E/DX2 analytically ! ! D45 D(8,9,10,21) 1.3278 calculate D2E/DX2 analytically ! ! D46 D(14,9,10,11) -1.8763 calculate D2E/DX2 analytically ! ! D47 D(14,9,10,21) 178.6353 calculate D2E/DX2 analytically ! ! D48 D(8,9,14,13) 178.6703 calculate D2E/DX2 analytically ! ! D49 D(8,9,14,15) -0.1234 calculate D2E/DX2 analytically ! ! D50 D(10,9,14,13) 1.5419 calculate D2E/DX2 analytically ! ! D51 D(10,9,14,15) -177.2519 calculate D2E/DX2 analytically ! ! D52 D(9,10,11,12) 0.7747 calculate D2E/DX2 analytically ! ! D53 D(9,10,11,20) -179.231 calculate D2E/DX2 analytically ! ! D54 D(21,10,11,12) -179.7395 calculate D2E/DX2 analytically ! ! D55 D(21,10,11,20) 0.2548 calculate D2E/DX2 analytically ! ! D56 D(10,11,12,13) 0.7367 calculate D2E/DX2 analytically ! ! D57 D(10,11,12,17) -179.9655 calculate D2E/DX2 analytically ! ! D58 D(20,11,12,13) -179.2577 calculate D2E/DX2 analytically ! ! D59 D(20,11,12,17) 0.0401 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,14) -1.0569 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,16) 178.2259 calculate D2E/DX2 analytically ! ! D62 D(17,12,13,14) 179.6452 calculate D2E/DX2 analytically ! ! D63 D(17,12,13,16) -1.0719 calculate D2E/DX2 analytically ! ! D64 D(11,12,17,18) -0.1546 calculate D2E/DX2 analytically ! ! D65 D(11,12,17,19) 179.811 calculate D2E/DX2 analytically ! ! D66 D(13,12,17,18) 179.1426 calculate D2E/DX2 analytically ! ! D67 D(13,12,17,19) -0.8917 calculate D2E/DX2 analytically ! ! D68 D(12,13,14,9) -0.1282 calculate D2E/DX2 analytically ! ! D69 D(12,13,14,15) 178.6723 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,9) -179.4018 calculate D2E/DX2 analytically ! ! D71 D(16,13,14,15) -0.6014 calculate D2E/DX2 analytically ! ! D72 D(34,23,33,7) 91.7886 calculate D2E/DX2 analytically ! ! D73 D(6,24,25,3) -0.1535 calculate D2E/DX2 analytically ! ! D74 D(6,24,25,26) -179.7213 calculate D2E/DX2 analytically ! ! D75 D(27,24,25,3) 178.9362 calculate D2E/DX2 analytically ! ! D76 D(27,24,25,26) -0.6316 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 -1.169222 0.293385 1.000456 2 8 0 -0.240235 -0.706310 1.419590 3 6 0 0.957363 -0.301974 1.935096 4 6 0 1.349632 1.029945 2.079277 5 6 0 2.597475 1.328803 2.619826 6 6 0 3.487474 0.327884 3.016782 7 6 0 4.763465 0.642946 3.704808 8 6 0 5.930398 -0.096322 3.666434 9 6 0 6.454590 -0.929945 2.631936 10 6 0 7.619451 -1.704188 2.899398 11 6 0 8.193100 -2.516612 1.952797 12 6 0 7.632487 -2.584678 0.667522 13 6 0 6.502184 -1.812800 0.354202 14 6 0 5.931803 -1.007992 1.310239 15 1 0 5.076024 -0.406174 1.041767 16 1 0 6.096001 -1.850833 -0.646503 17 7 0 8.217244 -3.422581 -0.319889 18 8 0 9.229765 -4.087978 -0.027731 19 8 0 7.703606 -3.472822 -1.454250 20 1 0 9.070084 -3.104031 2.183827 21 1 0 8.060281 -1.653457 3.888299 22 1 0 6.600868 0.045297 4.509395 23 1 0 4.637708 1.242257 4.596219 24 6 0 3.066340 -1.003755 2.872725 25 6 0 1.826657 -1.318318 2.341176 26 1 0 1.512802 -2.350369 2.239940 27 1 0 3.716885 -1.806305 3.196939 28 1 0 2.913044 2.358111 2.715920 29 1 0 0.699373 1.838091 1.774593 30 1 0 -2.039263 -0.245394 0.632853 31 1 0 -1.463304 0.934133 1.835461 32 1 0 -0.753803 0.906251 0.196684 33 8 0 5.155533 2.632247 2.807919 34 1 0 6.096517 2.568981 3.011716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427613 0.000000 3 C 2.397992 1.365091 0.000000 4 C 2.837428 2.444881 1.395948 0.000000 5 C 4.228765 3.692540 2.412107 1.392344 0.000000 6 C 5.074601 4.185259 2.822805 2.437657 1.396965 7 C 6.529355 5.663896 4.302460 3.800838 2.517756 8 C 7.593676 6.595234 5.269811 4.977043 3.772896 9 C 7.891816 6.807384 5.576687 5.496107 4.469835 10 C 9.210703 8.059793 6.876009 6.889028 5.873452 11 C 9.821207 8.641912 7.567089 7.708899 6.822255 12 C 9.266292 8.128569 7.167619 7.384634 6.669196 13 C 7.981486 6.915171 5.960442 6.132363 5.499952 14 C 7.225933 6.180375 5.063000 5.073549 4.277075 15 H 6.284439 5.338112 4.215716 4.126119 3.412275 16 H 7.752006 6.762142 5.955604 6.185206 5.746188 17 N 10.181230 9.051678 8.217604 8.529072 7.924606 18 O 11.331038 10.159297 9.306941 9.629595 8.963166 19 O 9.946706 8.889160 8.188635 8.551825 8.107174 20 H 10.852934 9.644437 8.586596 8.758199 7.857148 21 H 9.864763 8.711497 7.489522 7.450235 6.351783 22 H 8.529273 7.544038 6.212630 5.869454 4.609232 23 H 6.895672 6.138584 4.796995 4.146265 2.841860 24 C 4.809152 3.624019 2.412349 2.777153 2.392618 25 C 3.656557 2.344338 1.397687 2.410494 2.771111 26 H 3.964720 2.539497 2.144146 3.388061 3.854495 27 H 5.753892 4.475238 3.386771 3.859710 3.378615 28 H 4.885775 4.584137 3.392702 2.147928 1.080875 29 H 2.545006 2.735483 2.161527 1.081097 2.139295 30 H 1.087376 2.016903 3.267844 3.899134 5.284458 31 H 1.092829 2.088037 2.719837 2.825108 4.154626 32 H 1.092808 2.087967 2.722127 2.825579 4.157070 33 O 6.981384 6.495208 5.195777 4.193229 2.877152 34 H 7.874926 7.308681 5.984346 5.076514 3.732950 6 7 8 9 10 6 C 0.000000 7 C 1.483508 0.000000 8 C 2.563178 1.381928 0.000000 9 C 3.245616 2.546555 1.428247 0.000000 10 C 4.606120 3.783436 2.454888 1.424040 0.000000 11 C 5.600549 4.981441 3.730171 2.449727 1.373011 12 C 5.584190 5.279579 4.252351 2.825687 2.399312 13 C 4.556352 4.503376 3.774137 2.443311 2.781745 14 C 3.266742 3.134417 2.526419 1.423474 2.420386 15 H 2.638754 2.879259 2.777560 2.168737 3.406561 16 H 4.997087 5.189267 4.659093 3.424147 3.862100 17 N 6.897108 6.682461 5.673132 4.246582 3.697842 18 O 7.857659 7.500755 6.361288 4.974796 4.104101 19 O 7.225737 7.224947 6.384859 4.972242 4.699936 20 H 6.605860 5.907638 4.593698 3.430490 2.139144 21 H 5.059231 4.021956 2.647696 2.163368 1.083895 22 H 3.464243 2.092988 1.086357 2.120695 2.586562 23 H 2.157252 1.081481 2.080226 3.446437 4.522337 24 C 1.404055 2.506835 3.107449 3.397597 4.606750 25 C 2.434078 3.785616 4.482218 4.653293 5.832407 26 H 3.416994 4.655381 5.160500 5.156795 6.176050 27 H 2.154031 2.711474 2.836213 2.929550 3.915225 28 H 2.131269 2.709935 4.004016 4.833313 6.219824 29 H 3.405475 4.655205 5.889366 6.443569 7.854961 30 H 6.046204 7.516858 8.528794 8.752741 10.027765 31 H 5.125744 6.507833 7.686425 8.173261 9.517833 32 H 5.126001 6.543432 7.597556 7.827068 9.177714 33 O 2.852390 2.217080 2.963537 3.795751 4.988379 34 H 3.439426 2.442748 2.749563 3.537645 4.537832 11 12 13 14 15 11 C 0.000000 12 C 1.403869 0.000000 13 C 2.431060 1.404119 0.000000 14 C 2.793256 2.406522 1.373702 0.000000 15 H 3.872995 3.379563 2.117847 1.080102 0.000000 16 H 3.405502 2.150809 1.080667 2.136863 2.444922 17 N 2.446725 1.420916 2.446880 3.702810 4.562903 18 O 2.732463 2.300996 3.572395 4.706701 5.652705 19 O 3.572382 2.301256 2.733055 4.105737 4.747485 20 H 1.080526 2.153042 3.407185 3.873672 4.953307 21 H 2.123405 3.379879 3.865604 3.404913 4.308625 22 H 3.954084 4.768752 4.552790 3.433899 3.814895 23 H 5.810128 6.248903 5.550167 4.187596 3.942534 24 C 5.423899 5.311491 4.336189 3.263780 2.783584 25 C 6.489865 6.173528 5.104227 4.243979 3.616470 26 H 6.688533 6.322811 5.360869 4.711039 4.232264 27 H 4.699886 4.726072 3.979835 3.017085 2.907300 28 H 7.226637 7.134441 5.988000 4.734923 3.888772 29 H 8.668976 8.297865 7.001366 5.974457 4.972809 30 H 10.564182 9.950688 8.688540 8.036063 7.128840 31 H 10.255123 9.822399 8.555043 7.663897 6.722290 32 H 9.738942 9.096051 7.750316 7.042845 6.035188 33 O 6.038940 6.158969 5.252869 4.012103 3.515340 34 H 5.601806 5.866400 5.140715 3.964453 3.711288 16 17 18 19 20 16 H 0.000000 17 N 2.660214 0.000000 18 O 3.899765 1.246318 0.000000 19 O 2.422333 1.246244 2.177736 0.000000 20 H 4.292603 2.664095 2.425828 3.903700 0.000000 21 H 4.945885 4.567634 4.757087 5.655099 2.455421 22 H 5.516655 6.161236 6.676869 7.011295 4.628559 23 H 6.259389 7.664327 8.418985 8.260743 6.660015 24 C 4.720312 6.524976 7.477492 6.806118 6.397709 25 C 5.238043 7.235247 8.251590 7.320224 7.461954 26 H 5.439375 7.256163 8.228799 7.296095 7.594976 27 H 4.520422 5.935795 6.782063 6.348605 5.600645 28 H 6.257181 8.412317 9.432955 8.622041 8.247864 29 H 6.970901 9.411690 10.542023 9.364321 9.729380 30 H 8.390274 10.779525 11.924462 10.473575 11.575617 31 H 8.429666 10.832336 11.959716 10.689981 11.286292 32 H 7.431843 9.974232 11.165317 9.665900 10.795362 33 O 5.737204 7.471157 8.354741 7.869601 6.972666 34 H 5.737362 7.176064 7.960565 7.683162 6.458372 21 22 23 24 25 21 H 0.000000 22 H 2.324093 0.000000 23 H 4.538757 2.300924 0.000000 24 C 5.137407 4.033869 3.237932 0.000000 25 C 6.431483 5.417907 4.420833 1.385029 0.000000 26 H 6.787654 6.064492 5.312630 2.151107 1.083458 27 H 4.400730 3.669923 3.478452 1.082779 2.131531 28 H 6.630324 4.708048 2.784802 3.369010 3.851857 29 H 8.416746 6.746918 4.881298 3.858045 3.399221 30 H 10.704268 9.474384 7.905904 5.626661 4.360604 31 H 10.080101 8.542296 6.703661 5.034779 4.019095 32 H 9.892835 8.569242 6.966864 5.040120 4.025708 33 O 5.288859 3.417064 2.323410 4.193976 5.187121 34 H 4.738539 2.977650 2.529619 4.686762 5.813125 26 27 28 29 30 26 H 0.000000 27 H 2.463703 0.000000 28 H 4.935282 4.268477 0.000000 29 H 4.292017 4.940655 2.461067 0.000000 30 H 4.430668 6.491858 5.970155 3.625550 0.000000 31 H 4.450704 6.016476 4.685652 2.344785 1.780248 32 H 4.462955 6.028809 4.679766 2.338769 1.780151 33 O 6.198269 4.682070 2.261056 4.642823 8.048404 34 H 6.768019 4.983983 3.204132 5.585144 8.931439 31 32 33 34 31 H 0.000000 32 H 1.785990 0.000000 33 O 6.902048 6.687141 0.000000 34 H 7.823502 7.590517 0.964876 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 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 5.613338 -2.204713 0.393963 2 8 0 4.453367 -2.147990 -0.436295 3 6 0 3.638165 -1.057616 -0.336262 4 6 0 3.851720 0.015423 0.530717 5 6 0 2.953424 1.079071 0.549152 6 6 0 1.823833 1.103945 -0.272380 7 6 0 0.933872 2.288711 -0.343751 8 6 0 -0.417766 2.293979 -0.631450 9 6 0 -1.414028 1.303159 -0.375276 10 6 0 -2.721953 1.492720 -0.905644 11 6 0 -3.737864 0.594653 -0.689867 12 6 0 -3.498395 -0.546653 0.091750 13 6 0 -2.230791 -0.754329 0.658847 14 6 0 -1.219160 0.146810 0.431670 15 1 0 -0.258108 -0.020895 0.895215 16 1 0 -2.065447 -1.621269 1.282481 17 7 0 -4.542037 -1.483243 0.321132 18 8 0 -5.664914 -1.273543 -0.177346 19 8 0 -4.309818 -2.492332 1.014628 20 1 0 -4.718949 0.754639 -1.113437 21 1 0 -2.915368 2.373774 -1.506613 22 1 0 -0.806918 3.226983 -1.029239 23 1 0 1.452154 3.204616 -0.592957 24 6 0 1.636278 0.019220 -1.143912 25 6 0 2.522558 -1.044566 -1.178153 26 1 0 2.367874 -1.873037 -1.859027 27 1 0 0.788154 0.017083 -1.817033 28 1 0 3.104522 1.903103 1.232109 29 1 0 4.705426 0.034284 1.193740 30 1 0 6.107741 -3.141841 0.149541 31 1 0 6.288878 -1.371211 0.186128 32 1 0 5.341774 -2.201326 1.452486 33 8 0 1.222834 3.060184 1.714592 34 1 0 0.391391 3.548366 1.677635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542923 0.1543960 0.1310954 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1418.9341385961 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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= 34. 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= 624 RedAO= T EigKep= 1.02D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 5.29D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237323/Gau-570290.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= 20845488. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1017. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1277 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1017. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-14 for 1847 1804. Error on total polarization charges = 0.02541 SCF Done: E(RB3LYP) = -935.941710851 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 622 NBasis= 624 NAE= 72 NBE= 72 NFC= 0 NFV= 0 NROrb= 622 NOA= 72 NOB= 72 NVA= 550 NVB= 550 **** Warning!!: The largest alpha MO coefficient is 0.21724115D+03 **** Warning!!: The smallest alpha delta epsilon is 0.86250790D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 35 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=1111111111111111111111111111111111 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.96D-14 1.00D-09 XBig12= 1.35D+03 3.26D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.96D-14 1.00D-09 XBig12= 2.58D+02 3.99D+00. 102 vectors produced by pass 2 Test12= 3.96D-14 1.00D-09 XBig12= 3.23D+00 1.72D-01. 102 vectors produced by pass 3 Test12= 3.96D-14 1.00D-09 XBig12= 1.97D-02 1.04D-02. 102 vectors produced by pass 4 Test12= 3.96D-14 1.00D-09 XBig12= 7.13D-05 7.20D-04. 97 vectors produced by pass 5 Test12= 3.96D-14 1.00D-09 XBig12= 1.32D-07 3.48D-05. 50 vectors produced by pass 6 Test12= 3.96D-14 1.00D-09 XBig12= 2.10D-10 1.48D-06. 3 vectors produced by pass 7 Test12= 3.96D-14 1.00D-09 XBig12= 3.46D-13 6.80D-08. 2 vectors produced by pass 8 Test12= 3.96D-14 1.00D-09 XBig12= 5.76D-16 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 662 with 105 vectors. Isotropic polarizability for W= 0.000000 450.00 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16034 -19.14515 -19.14511 -19.02997 -14.53865 Alpha occ. eigenvalues -- -10.23700 -10.22079 -10.21971 -10.19838 -10.19837 Alpha occ. eigenvalues -- -10.18942 -10.18930 -10.17871 -10.17738 -10.17709 Alpha occ. eigenvalues -- -10.17589 -10.17255 -10.17109 -10.17048 -10.15576 Alpha occ. eigenvalues -- -1.21170 -1.07188 -1.03599 -0.88359 -0.87068 Alpha occ. eigenvalues -- -0.85899 -0.82021 -0.78331 -0.76318 -0.75569 Alpha occ. eigenvalues -- -0.74355 -0.70976 -0.68040 -0.62467 -0.61445 Alpha occ. eigenvalues -- -0.61176 -0.58836 -0.56190 -0.55241 -0.53655 Alpha occ. eigenvalues -- -0.52529 -0.51580 -0.49590 -0.49241 -0.47323 Alpha occ. eigenvalues -- -0.47210 -0.45653 -0.44980 -0.43680 -0.43384 Alpha occ. eigenvalues -- -0.42801 -0.42153 -0.41230 -0.39015 -0.38584 Alpha occ. eigenvalues -- -0.38139 -0.36476 -0.35784 -0.35669 -0.34409 Alpha occ. eigenvalues -- -0.33371 -0.32561 -0.31648 -0.31245 -0.30903 Alpha occ. eigenvalues -- -0.28957 -0.27278 -0.26517 -0.25826 -0.22243 Alpha occ. eigenvalues -- -0.22035 -0.18494 Alpha virt. eigenvalues -- -0.09868 -0.03399 -0.02402 -0.01027 0.00137 Alpha virt. eigenvalues -- 0.00334 0.01179 0.01798 0.02531 0.02720 Alpha virt. eigenvalues -- 0.03011 0.03826 0.04107 0.04568 0.04967 Alpha virt. eigenvalues -- 0.05531 0.05549 0.05942 0.06687 0.06969 Alpha virt. eigenvalues -- 0.07377 0.08077 0.08342 0.09091 0.09681 Alpha virt. eigenvalues -- 0.09803 0.10569 0.10867 0.11403 0.11788 Alpha virt. eigenvalues -- 0.12173 0.12472 0.12808 0.13394 0.13911 Alpha virt. eigenvalues -- 0.14225 0.14282 0.14683 0.15066 0.15182 Alpha virt. eigenvalues -- 0.15641 0.15841 0.16012 0.16621 0.17090 Alpha virt. eigenvalues -- 0.17278 0.17450 0.17928 0.18048 0.18399 Alpha virt. eigenvalues -- 0.18830 0.19049 0.19737 0.20096 0.20178 Alpha virt. eigenvalues -- 0.20501 0.20974 0.21095 0.21294 0.21346 Alpha virt. eigenvalues -- 0.21491 0.21994 0.22240 0.22373 0.22765 Alpha virt. eigenvalues -- 0.23290 0.23341 0.23845 0.24160 0.24481 Alpha virt. eigenvalues -- 0.25147 0.25284 0.25624 0.26114 0.26396 Alpha virt. eigenvalues -- 0.26549 0.26817 0.26952 0.27376 0.27839 Alpha virt. eigenvalues -- 0.28247 0.28401 0.28601 0.29016 0.29428 Alpha virt. eigenvalues -- 0.29808 0.30319 0.30779 0.30991 0.31070 Alpha virt. eigenvalues -- 0.31569 0.31952 0.32107 0.32595 0.33011 Alpha virt. eigenvalues -- 0.33733 0.33893 0.34366 0.34765 0.35041 Alpha virt. eigenvalues -- 0.35329 0.36231 0.36846 0.37656 0.38379 Alpha virt. eigenvalues -- 0.38699 0.39126 0.39965 0.40458 0.41713 Alpha virt. eigenvalues -- 0.42334 0.43691 0.43781 0.44670 0.45517 Alpha virt. eigenvalues -- 0.45959 0.47542 0.49011 0.49298 0.50303 Alpha virt. eigenvalues -- 0.50919 0.51137 0.52004 0.52305 0.52798 Alpha virt. eigenvalues -- 0.53452 0.53560 0.54246 0.54700 0.55274 Alpha virt. eigenvalues -- 0.55530 0.56243 0.56958 0.57912 0.58578 Alpha virt. eigenvalues -- 0.58968 0.59458 0.60297 0.60703 0.61011 Alpha virt. eigenvalues -- 0.61463 0.61829 0.62189 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-0.000612 0.020846 25 26 27 28 29 30 1 C 0.127154 -0.001933 0.000080 0.000559 -0.004298 0.407366 2 O -0.725930 0.008319 -0.000939 -0.000460 -0.007147 -0.046227 3 C -1.537690 -0.102618 0.032206 0.016170 -0.155411 0.016382 4 C 0.573066 0.027335 -0.007379 -0.000854 0.435669 -0.003051 5 C -2.159137 -0.012531 0.008361 0.358732 0.029893 0.000635 6 C 0.376247 0.019635 -0.058485 -0.052588 0.045620 -0.001273 7 C 0.858355 0.008212 -0.021027 -0.017954 0.006340 -0.000066 8 C -0.069787 0.001523 0.008356 0.000497 0.001885 -0.000004 9 C -0.022867 -0.001696 0.003248 0.006733 -0.000477 0.000001 10 C -0.069230 -0.000151 -0.011992 0.000309 -0.000020 -0.000000 11 C 0.075825 0.000161 0.000100 0.000216 -0.000010 0.000000 12 C 0.022365 -0.000096 -0.002173 0.000091 0.000005 0.000000 13 C 0.304101 0.001661 -0.020175 0.001763 -0.000201 0.000003 14 C 0.041929 -0.000556 0.005579 -0.001275 0.000411 -0.000008 15 H -0.016269 0.000009 0.000379 -0.000029 -0.000007 0.000000 16 H 0.001105 -0.000000 0.000020 -0.000000 -0.000000 0.000000 17 N -0.000414 -0.000000 0.000050 -0.000000 0.000000 0.000000 18 O 0.000084 -0.000000 -0.000002 -0.000000 0.000000 0.000000 19 O 0.000127 0.000000 -0.000003 -0.000000 0.000000 -0.000000 20 H -0.000037 -0.000000 -0.000001 -0.000000 0.000000 -0.000000 21 H -0.000050 -0.000000 0.000019 0.000000 -0.000000 0.000000 22 H -0.000424 -0.000002 -0.000443 -0.000049 -0.000001 -0.000000 23 H 0.010350 0.000020 0.000385 0.003579 -0.000012 0.000000 24 C -1.976998 -0.116935 0.525608 0.055726 -0.021852 0.001981 25 C 10.097762 0.519506 -0.120579 -0.018463 0.013438 -0.005097 26 H 0.519506 0.552679 -0.005637 0.000092 -0.000352 -0.000039 27 H -0.120579 -0.005637 0.553188 -0.000486 0.000122 -0.000001 28 H -0.018463 0.000092 -0.000486 0.532194 -0.005485 -0.000002 29 H 0.013438 -0.000352 0.000122 -0.005485 0.554406 0.000303 30 H -0.005097 -0.000039 -0.000001 -0.000002 0.000303 0.533323 31 H 0.017230 0.000094 -0.000001 0.000050 -0.001718 -0.025651 32 H 0.006244 0.000074 -0.000002 0.000042 -0.001494 -0.025602 33 O -0.045255 0.000023 -0.000350 -0.014527 0.000079 -0.000000 34 H 0.001384 -0.000000 -0.000035 0.001054 -0.000005 -0.000000 31 32 33 34 1 C 0.412917 0.413356 -0.000150 -0.000006 2 O -0.033410 -0.032634 0.000024 0.000000 3 C -0.021936 -0.045145 0.033308 0.000140 4 C 0.011632 0.017191 -0.103936 -0.019010 5 C -0.005529 0.016899 0.092814 -0.030606 6 C -0.000089 0.003929 -0.242209 0.036658 7 C -0.000040 0.000406 -0.019180 0.019464 8 C -0.000067 0.000070 0.109525 0.015810 9 C -0.000020 0.000118 0.039326 -0.042327 10 C -0.000002 0.000007 0.113835 0.003858 11 C -0.000000 0.000000 -0.006241 -0.003130 12 C 0.000003 -0.000016 -0.000242 0.000185 13 C 0.000060 -0.000202 -0.011511 -0.000280 14 C -0.000011 0.000118 -0.199707 0.003218 15 H 0.000000 -0.000002 0.002242 -0.000215 16 H -0.000000 0.000000 0.000014 0.000004 17 N -0.000000 0.000000 -0.000057 0.000000 18 O -0.000000 0.000000 0.000001 0.000000 19 O 0.000000 -0.000000 -0.000002 0.000000 20 H -0.000000 -0.000000 -0.000000 -0.000000 21 H -0.000000 0.000000 -0.000044 0.000034 22 H 0.000000 -0.000000 -0.000388 -0.000544 23 H 0.000002 -0.000001 -0.056758 -0.000612 24 C -0.004620 -0.003867 0.204077 0.020846 25 C 0.017230 0.006244 -0.045255 0.001384 26 H 0.000094 0.000074 0.000023 -0.000000 27 H -0.000001 -0.000002 -0.000350 -0.000035 28 H 0.000050 0.000042 -0.014527 0.001054 29 H -0.001718 -0.001494 0.000079 -0.000005 30 H -0.025651 -0.025602 -0.000000 -0.000000 31 H 0.549258 -0.045230 -0.000004 0.000000 32 H -0.045230 0.549299 0.000006 -0.000000 33 O -0.000004 0.000006 8.741622 0.223694 34 H 0.000000 -0.000000 0.223694 0.543137 Mulliken charges: 1 1 C -0.167717 2 O -0.489313 3 C 0.294196 4 C -0.089430 5 C -0.258733 6 C 0.960068 7 C -0.316134 8 C -0.383859 9 C 0.975727 10 C -0.258111 11 C -0.439856 12 C 0.759675 13 C -0.592337 14 C -0.491715 15 H 0.126137 16 H 0.134235 17 N -0.049158 18 O -0.267866 19 O -0.266349 20 H 0.134398 21 H 0.105956 22 H 0.087583 23 H 0.124886 24 C -0.621922 25 C -0.278047 26 H 0.103200 27 H 0.112010 28 H 0.134366 29 H 0.110318 30 H 0.147027 31 H 0.147078 32 H 0.146436 33 O -0.860032 34 H 0.227281 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.272824 2 O -0.489313 3 C 0.294196 4 C 0.020888 5 C -0.124367 6 C 0.960068 7 C -0.191248 8 C -0.296277 9 C 0.975727 10 C -0.152155 11 C -0.305458 12 C 0.759675 13 C -0.458102 14 C -0.365577 17 N -0.049158 18 O -0.267866 19 O -0.266349 24 C -0.509912 25 C -0.174847 33 O -0.632750 APT charges: 1 1 C 0.670271 2 O -1.268475 3 C 0.875374 4 C -0.286144 5 C 0.187039 6 C -0.283523 7 C 1.883901 8 C -1.768262 9 C 1.401802 10 C -0.712903 11 C 0.540349 12 C -1.522200 13 C 0.630857 14 C -0.565100 15 H 0.076384 16 H 0.100913 17 N 3.462692 18 O -1.662637 19 O -1.363836 20 H 0.103682 21 H 0.042536 22 H -0.032388 23 H -0.068017 24 C 0.017151 25 C -0.246279 26 H 0.058408 27 H 0.057715 28 H 0.119203 29 H 0.056691 30 H -0.008427 31 H -0.043487 32 H -0.041059 33 O -1.597673 34 H 0.185441 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.577299 2 O -1.268475 3 C 0.875374 4 C -0.229453 5 C 0.306242 6 C -0.283523 7 C 1.815884 8 C -1.800650 9 C 1.401802 10 C -0.670367 11 C 0.644030 12 C -1.522200 13 C 0.731770 14 C -0.488715 17 N 3.462692 18 O -1.662637 19 O -1.363836 24 C 0.074867 25 C -0.187872 33 O -1.412232 Electronic spatial extent (au): = 7996.7780 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.6501 Y= -3.4795 Z= -5.7889 Tot= 10.2050 Quadrupole moment (field-independent basis, Debye-Ang): XX= -168.1024 YY= -153.3420 ZZ= -133.6669 XY= -42.3671 XZ= 5.6830 YZ= -17.4586 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3986 YY= -1.6382 ZZ= 18.0368 XY= -42.3671 XZ= 5.6830 YZ= -17.4586 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 431.4639 YYY= -63.6241 ZZZ= -22.1466 XYY= 9.7519 XXY= 72.3530 XXZ= 5.1448 XZZ= -18.2304 YZZ= -44.5220 YYZ= -64.3046 XYZ= -46.3070 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9070.7668 YYYY= -2377.5060 ZZZZ= -674.0289 XXXY= -969.8847 XXXZ= 286.1645 YYYX= -321.6961 YYYZ= -169.1184 ZZZX= -32.4695 ZZZY= -74.4346 XXYY= -1935.4202 XXZZ= -1471.9725 YYZZ= -563.0486 XXYZ= -46.7806 YYXZ= -8.8998 ZZXY= -81.0417 N-N= 1.418934138596D+03 E-N=-5.041032216108D+03 KE= 9.321978993120D+02 Exact polarizability: 651.467 173.172 442.581 57.646 11.922 255.951 Approx polarizability: 721.148 223.599 536.845 67.860 2.178 300.024 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 --- -241.4229 -20.7000 -5.6228 -0.8521 -0.0004 0.0003 Low frequencies --- 0.0006 21.2140 30.0355 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1157.6186466 722.3932359 301.2398688 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 -- -241.4223 20.6502 29.1525 Red. masses -- 11.0424 5.0889 5.2409 Frc consts -- 0.3792 0.0013 0.0026 IR Inten -- 2121.5545 5.5398 0.5243 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.23 0.15 -0.10 -0.01 -0.00 0.13 2 8 0.02 -0.00 0.02 0.14 0.05 0.00 0.08 0.05 0.01 3 6 -0.00 -0.02 0.00 0.10 0.01 0.01 0.06 0.03 -0.00 4 6 -0.05 0.02 -0.02 0.13 0.07 -0.07 -0.04 -0.03 0.09 5 6 -0.06 0.01 -0.08 0.09 0.03 -0.06 -0.06 -0.04 0.07 6 6 -0.04 -0.05 -0.14 0.02 -0.05 0.03 0.02 -0.00 -0.03 7 6 -0.04 -0.12 -0.39 0.00 -0.07 0.03 -0.00 -0.02 -0.04 8 6 0.02 0.00 -0.06 0.01 -0.07 -0.00 0.00 -0.04 -0.06 9 6 -0.04 -0.06 -0.05 -0.02 -0.05 -0.02 0.01 -0.05 -0.07 10 6 0.00 -0.01 -0.02 -0.01 -0.01 -0.03 -0.03 0.02 0.05 11 6 -0.02 -0.02 0.00 -0.04 0.02 -0.03 -0.05 0.05 0.09 12 6 0.02 0.02 -0.00 -0.08 0.02 -0.01 -0.02 -0.00 -0.00 13 6 -0.01 -0.01 -0.01 -0.09 -0.02 -0.01 0.03 -0.09 -0.14 14 6 -0.00 -0.00 -0.05 -0.06 -0.05 -0.02 0.04 -0.12 -0.17 15 1 0.01 0.01 -0.07 -0.06 -0.09 -0.01 0.07 -0.19 -0.27 16 1 -0.02 0.00 -0.00 -0.12 -0.02 -0.00 0.05 -0.14 -0.22 17 7 -0.04 -0.03 0.01 -0.12 0.07 0.00 -0.05 0.04 0.06 18 8 0.01 -0.01 0.01 -0.11 0.10 -0.01 -0.10 0.15 0.24 19 8 -0.01 0.01 -0.01 -0.16 0.07 0.03 -0.01 -0.04 -0.06 20 1 -0.02 -0.02 0.02 -0.03 0.05 -0.03 -0.08 0.12 0.19 21 1 0.00 -0.01 -0.01 0.02 -0.01 -0.04 -0.05 0.07 0.12 22 1 -0.06 0.09 0.23 0.02 -0.06 -0.00 -0.01 -0.03 -0.02 23 1 -0.03 0.00 0.12 -0.00 -0.06 0.06 -0.02 -0.00 -0.01 24 6 0.00 -0.10 -0.08 -0.00 -0.11 0.10 0.12 0.05 -0.12 25 6 0.01 -0.08 -0.02 0.04 -0.08 0.10 0.14 0.07 -0.11 26 1 0.06 -0.10 0.01 0.02 -0.12 0.15 0.22 0.11 -0.18 27 1 0.03 -0.13 -0.12 -0.05 -0.18 0.16 0.18 0.08 -0.20 28 1 -0.14 0.04 -0.10 0.11 0.08 -0.11 -0.14 -0.08 0.14 29 1 -0.06 0.04 0.01 0.18 0.14 -0.13 -0.10 -0.06 0.17 30 1 0.02 0.02 0.03 0.25 0.16 -0.09 0.03 0.02 0.13 31 1 0.00 0.02 0.02 0.16 0.17 -0.21 0.01 0.02 0.27 32 1 0.01 0.02 0.02 0.32 0.20 -0.08 -0.13 -0.08 0.10 33 8 0.16 0.32 0.60 -0.06 -0.12 0.06 -0.09 -0.04 -0.01 34 1 0.05 0.09 0.28 -0.12 -0.22 0.09 -0.10 -0.06 -0.05 4 5 6 A A A Frequencies -- 42.3411 61.6577 74.4816 Red. masses -- 6.4829 4.4079 4.9465 Frc consts -- 0.0068 0.0099 0.0162 IR Inten -- 2.7741 3.9105 4.6353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 0.12 0.07 -0.08 0.11 0.09 -0.20 2 8 0.05 0.05 -0.11 0.09 0.03 -0.05 -0.05 -0.04 0.02 3 6 0.02 0.02 -0.05 0.03 -0.02 0.01 -0.07 -0.05 0.06 4 6 -0.06 -0.07 0.08 -0.07 -0.09 0.12 -0.09 -0.08 0.10 5 6 -0.07 -0.08 0.12 -0.09 -0.11 0.14 -0.07 -0.07 0.10 6 6 -0.00 -0.00 0.03 -0.02 -0.07 0.05 -0.04 -0.03 0.06 7 6 -0.00 0.00 0.05 -0.00 -0.05 -0.02 0.00 0.00 0.01 8 6 0.01 -0.01 -0.03 -0.01 -0.03 0.02 0.02 0.02 -0.06 9 6 0.02 -0.03 -0.07 -0.03 -0.01 0.06 0.02 0.02 -0.07 10 6 0.05 -0.09 -0.16 -0.03 0.02 0.07 0.04 -0.05 -0.16 11 6 0.05 -0.08 -0.14 -0.03 0.02 0.05 0.05 -0.05 -0.13 12 6 0.02 -0.00 -0.01 -0.05 0.01 0.03 0.04 0.01 -0.03 13 6 -0.01 0.04 0.05 -0.06 -0.00 0.05 0.02 0.08 0.04 14 6 0.00 0.02 0.00 -0.05 -0.01 0.06 0.00 0.09 0.03 15 1 -0.01 0.06 0.05 -0.05 -0.02 0.06 -0.02 0.16 0.11 16 1 -0.03 0.10 0.13 -0.07 -0.01 0.04 0.01 0.13 0.12 17 7 -0.01 0.04 0.07 -0.05 -0.01 -0.03 0.05 0.02 0.02 18 8 0.05 -0.07 -0.10 -0.02 -0.02 -0.10 -0.02 0.10 0.22 19 8 -0.09 0.20 0.33 -0.08 -0.00 -0.02 0.13 -0.07 -0.13 20 1 0.07 -0.13 -0.20 -0.03 0.03 0.04 0.07 -0.11 -0.19 21 1 0.07 -0.14 -0.24 -0.01 0.02 0.08 0.06 -0.11 -0.25 22 1 0.02 -0.01 -0.04 0.00 -0.05 -0.02 0.04 0.01 -0.11 23 1 0.00 0.02 0.12 0.01 -0.09 -0.14 0.04 -0.01 0.04 24 6 0.07 0.08 -0.09 0.04 -0.02 -0.03 -0.04 -0.01 0.04 25 6 0.08 0.10 -0.13 0.07 0.00 -0.05 -0.05 -0.02 0.04 26 1 0.14 0.17 -0.23 0.14 0.05 -0.12 -0.04 -0.00 0.02 27 1 0.12 0.15 -0.15 0.08 0.01 -0.08 -0.02 0.02 0.01 28 1 -0.13 -0.14 0.22 -0.16 -0.15 0.20 -0.09 -0.09 0.13 29 1 -0.12 -0.13 0.15 -0.12 -0.12 0.19 -0.11 -0.11 0.13 30 1 0.02 0.01 -0.10 0.21 0.14 -0.18 0.16 0.14 -0.29 31 1 -0.02 0.01 0.11 0.03 0.16 -0.03 -0.03 0.17 -0.32 32 1 -0.10 -0.15 -0.05 0.15 -0.05 -0.08 0.31 0.05 -0.14 33 8 -0.12 -0.10 0.12 0.15 0.20 -0.15 -0.08 0.01 0.04 34 1 -0.12 -0.10 0.09 0.29 0.43 -0.24 -0.07 0.01 -0.01 7 8 9 A A A Frequencies -- 90.5132 102.3716 119.8588 Red. masses -- 4.1437 4.7805 2.1263 Frc consts -- 0.0200 0.0295 0.0180 IR Inten -- 3.6468 5.7663 118.7737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.10 0.12 -0.02 -0.00 -0.10 -0.01 -0.07 -0.04 2 8 0.09 0.08 -0.12 -0.13 -0.03 0.05 -0.00 -0.01 -0.04 3 6 0.06 0.05 -0.07 -0.06 0.03 0.04 0.01 -0.00 -0.01 4 6 0.07 0.05 -0.06 0.01 0.03 0.01 0.03 -0.01 -0.00 5 6 0.04 0.02 -0.02 0.05 0.07 0.02 0.03 -0.00 0.02 6 6 0.01 0.00 0.03 0.03 0.09 0.04 0.02 0.00 0.03 7 6 -0.01 -0.01 0.04 0.01 0.07 0.08 0.02 0.00 0.01 8 6 -0.01 -0.03 0.04 -0.00 -0.01 0.09 0.02 -0.02 0.01 9 6 -0.01 -0.03 0.03 0.05 -0.09 -0.01 0.03 -0.03 0.02 10 6 0.04 -0.11 -0.12 0.06 -0.10 -0.05 0.03 -0.02 0.02 11 6 0.03 -0.09 -0.12 0.05 -0.09 -0.09 0.02 -0.01 0.01 12 6 -0.03 -0.02 0.00 0.02 -0.10 -0.10 0.01 -0.01 0.00 13 6 -0.07 0.04 0.12 0.04 -0.16 -0.14 0.01 -0.03 0.00 14 6 -0.06 0.04 0.14 0.05 -0.16 -0.10 0.02 -0.03 0.01 15 1 -0.10 0.10 0.25 0.05 -0.20 -0.12 0.02 -0.05 0.01 16 1 -0.12 0.10 0.22 0.03 -0.19 -0.18 0.00 -0.04 -0.00 17 7 -0.05 -0.00 -0.00 -0.05 -0.00 0.01 -0.01 0.00 -0.01 18 8 -0.08 0.09 0.10 -0.05 0.07 0.05 0.00 0.03 -0.01 19 8 -0.04 -0.07 -0.11 -0.11 0.03 0.09 -0.03 -0.00 -0.01 20 1 0.07 -0.15 -0.23 0.06 -0.06 -0.08 0.03 0.00 0.01 21 1 0.09 -0.17 -0.23 0.07 -0.08 -0.02 0.04 -0.01 0.02 22 1 -0.01 -0.05 0.00 -0.06 -0.02 0.12 0.01 -0.03 -0.00 23 1 -0.02 -0.01 0.01 -0.05 0.09 0.05 0.01 -0.00 -0.01 24 6 0.00 0.01 0.02 -0.01 0.10 0.05 0.00 0.01 0.03 25 6 0.03 0.04 -0.03 -0.06 0.06 0.05 -0.00 0.00 0.01 26 1 0.03 0.04 -0.04 -0.10 0.06 0.06 -0.02 0.01 0.01 27 1 -0.03 -0.01 0.06 -0.02 0.13 0.06 -0.01 0.02 0.04 28 1 0.05 0.02 -0.02 0.09 0.07 0.01 0.05 -0.01 0.02 29 1 0.09 0.06 -0.09 0.03 0.01 -0.01 0.04 -0.02 -0.02 30 1 -0.13 -0.12 0.15 -0.07 -0.03 -0.10 -0.04 -0.07 -0.06 31 1 0.03 -0.15 0.34 -0.03 -0.03 -0.24 0.02 -0.08 -0.01 32 1 -0.33 -0.15 0.06 0.12 0.07 -0.06 -0.02 -0.09 -0.04 33 8 0.09 0.04 -0.00 0.15 0.10 -0.01 -0.10 0.21 -0.04 34 1 0.17 0.17 -0.01 0.36 0.47 -0.06 -0.63 -0.68 0.14 10 11 12 A A A Frequencies -- 137.6762 164.9584 181.5703 Red. masses -- 4.3013 2.3426 5.2871 Frc consts -- 0.0480 0.0376 0.1027 IR Inten -- 3.0640 50.4106 2.1042 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.02 -0.00 0.08 0.05 -0.07 0.19 0.09 2 8 -0.12 -0.09 0.18 0.03 0.02 0.01 0.03 0.09 -0.07 3 6 -0.02 -0.00 0.01 -0.02 -0.01 -0.00 -0.10 -0.01 -0.03 4 6 -0.02 0.01 -0.00 -0.04 -0.01 0.00 -0.12 -0.02 -0.02 5 6 0.02 0.04 -0.06 -0.04 -0.03 -0.00 -0.10 -0.02 -0.04 6 6 0.06 0.06 -0.11 -0.04 -0.03 -0.01 -0.06 -0.03 -0.07 7 6 0.01 0.03 -0.05 -0.02 -0.00 0.03 0.02 0.01 -0.06 8 6 0.00 -0.03 0.03 -0.03 0.06 0.08 0.02 -0.01 0.01 9 6 0.02 -0.05 0.06 -0.03 0.05 0.02 0.10 -0.06 0.07 10 6 0.04 -0.06 0.02 -0.02 0.02 -0.02 0.12 -0.05 0.07 11 6 0.02 -0.04 0.02 -0.01 -0.02 -0.07 0.13 -0.04 0.05 12 6 -0.02 -0.00 0.07 0.01 -0.02 -0.07 0.12 -0.05 0.04 13 6 -0.05 0.02 0.15 0.01 -0.01 -0.07 0.11 -0.08 0.06 14 6 -0.02 -0.01 0.13 -0.02 0.02 -0.02 0.12 -0.07 0.07 15 1 -0.03 0.01 0.17 -0.02 0.04 -0.01 0.11 -0.07 0.07 16 1 -0.08 0.05 0.20 0.01 -0.02 -0.08 0.10 -0.08 0.05 17 7 -0.04 -0.00 -0.01 0.01 -0.00 -0.00 0.04 0.05 -0.02 18 8 -0.02 0.05 -0.05 -0.01 -0.02 0.05 0.09 0.19 -0.08 19 8 -0.09 -0.05 -0.07 0.03 0.03 0.04 -0.12 0.00 -0.03 20 1 0.05 -0.05 -0.04 -0.00 -0.03 -0.09 0.13 -0.05 0.05 21 1 0.07 -0.09 -0.04 -0.03 0.02 -0.01 0.13 -0.04 0.08 22 1 -0.05 -0.04 0.04 -0.01 0.08 0.10 -0.05 -0.03 0.04 23 1 -0.05 0.06 -0.04 0.00 -0.02 -0.00 0.04 -0.00 -0.06 24 6 0.11 0.10 -0.18 -0.03 -0.02 -0.01 -0.12 -0.06 -0.01 25 6 0.08 0.07 -0.12 -0.01 -0.02 -0.01 -0.13 -0.08 0.01 26 1 0.12 0.09 -0.15 -0.00 -0.02 -0.02 -0.14 -0.10 0.04 27 1 0.17 0.15 -0.25 -0.02 -0.03 -0.02 -0.13 -0.07 0.01 28 1 -0.01 0.02 -0.03 -0.05 -0.03 0.01 -0.10 -0.01 -0.06 29 1 -0.07 -0.03 0.07 -0.05 -0.01 0.01 -0.12 -0.01 -0.01 30 1 0.00 0.04 0.06 0.07 0.12 0.06 0.15 0.33 0.02 31 1 -0.02 0.05 -0.31 -0.05 0.13 0.09 -0.20 0.35 0.31 32 1 0.24 0.27 0.03 -0.04 0.05 0.04 -0.23 -0.02 0.05 33 8 0.04 -0.07 -0.01 0.20 -0.04 -0.04 -0.06 -0.06 -0.02 34 1 -0.16 -0.40 0.14 -0.25 -0.77 0.38 0.01 0.04 -0.09 13 14 15 A A A Frequencies -- 211.5301 235.8353 255.3898 Red. masses -- 2.9631 1.4503 3.9451 Frc consts -- 0.0781 0.0475 0.1516 IR Inten -- 40.1578 7.8109 27.4009 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.06 -0.03 0.03 0.00 -0.07 0.21 0.09 2 8 0.02 -0.06 0.05 0.00 0.03 -0.03 -0.03 -0.05 0.00 3 6 0.03 -0.04 -0.07 -0.01 0.02 -0.02 -0.05 -0.06 -0.09 4 6 0.02 -0.02 -0.08 -0.01 0.00 0.00 0.02 -0.08 -0.09 5 6 -0.02 -0.06 -0.04 -0.03 -0.02 0.06 0.08 -0.05 -0.01 6 6 -0.04 -0.08 -0.01 -0.03 -0.02 0.05 0.05 -0.01 0.05 7 6 -0.02 -0.04 0.08 -0.00 -0.01 0.01 0.06 -0.01 0.12 8 6 -0.03 0.06 0.14 0.01 -0.03 -0.06 0.07 -0.07 0.03 9 6 -0.03 0.06 0.09 0.02 -0.03 -0.05 0.06 -0.08 -0.05 10 6 -0.01 0.04 0.03 0.01 -0.02 -0.02 0.07 -0.02 -0.06 11 6 0.03 -0.03 -0.08 -0.00 0.02 0.04 -0.02 0.09 0.01 12 6 0.04 -0.04 -0.10 -0.00 0.03 0.05 -0.10 0.11 0.06 13 6 0.02 -0.02 -0.05 0.01 0.01 0.02 -0.09 0.03 0.02 14 6 -0.01 0.04 0.05 0.02 -0.02 -0.03 -0.01 -0.09 -0.05 15 1 -0.03 0.07 0.09 0.03 -0.03 -0.06 -0.01 -0.18 -0.07 16 1 0.02 -0.04 -0.07 0.01 0.01 0.03 -0.15 0.03 0.02 17 7 0.03 0.01 -0.02 0.00 0.01 0.01 -0.02 0.02 0.02 18 8 0.00 0.03 0.04 0.02 0.01 -0.02 -0.05 -0.12 0.01 19 8 0.02 0.04 0.03 -0.00 -0.01 -0.02 0.11 0.02 -0.02 20 1 0.04 -0.06 -0.12 -0.01 0.03 0.07 -0.01 0.16 -0.00 21 1 -0.01 0.06 0.06 0.01 -0.03 -0.04 0.14 -0.03 -0.10 22 1 0.00 0.09 0.19 0.01 -0.05 -0.10 0.07 -0.07 0.03 23 1 0.03 -0.07 0.05 0.01 -0.02 0.01 0.05 0.00 0.15 24 6 0.00 -0.05 -0.06 -0.03 0.00 0.03 -0.01 0.03 0.00 25 6 0.05 -0.03 -0.09 -0.02 0.01 -0.00 -0.05 -0.01 -0.08 26 1 0.06 -0.01 -0.12 -0.01 0.02 -0.01 -0.11 0.03 -0.11 27 1 0.00 -0.07 -0.06 -0.03 0.01 0.03 -0.03 0.10 0.03 28 1 -0.03 -0.06 -0.04 -0.04 -0.03 0.07 0.15 -0.07 0.00 29 1 0.03 0.01 -0.10 0.01 0.01 -0.03 0.04 -0.12 -0.11 30 1 -0.13 -0.11 0.39 -0.32 -0.23 0.42 0.21 0.36 0.08 31 1 0.15 -0.12 -0.27 0.23 -0.26 -0.36 -0.28 0.40 0.18 32 1 0.05 0.49 0.06 -0.02 0.57 -0.00 -0.17 0.09 0.06 33 8 -0.12 0.08 0.01 0.05 -0.01 -0.00 -0.01 0.08 0.03 34 1 0.03 0.32 -0.24 -0.01 -0.10 0.09 0.00 0.10 -0.03 16 17 18 A A A Frequencies -- 293.4766 312.2273 326.7019 Red. masses -- 4.6949 4.8727 4.7517 Frc consts -- 0.2382 0.2799 0.2988 IR Inten -- 24.8374 7.0048 14.7837 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.04 -0.13 -0.05 0.09 -0.03 0.03 2 8 -0.05 -0.09 0.10 -0.02 0.05 0.07 0.13 -0.00 -0.06 3 6 0.05 0.00 -0.07 0.03 0.09 0.04 -0.02 -0.11 0.05 4 6 0.08 0.03 -0.11 -0.03 0.13 -0.00 -0.07 -0.10 0.05 5 6 0.00 -0.03 0.01 -0.14 0.04 -0.05 0.02 -0.01 -0.07 6 6 -0.09 -0.08 0.12 -0.13 -0.07 -0.04 0.06 0.09 -0.14 7 6 -0.09 -0.05 0.16 -0.09 -0.05 0.05 0.02 0.13 0.06 8 6 -0.07 0.03 -0.03 -0.09 -0.02 0.17 -0.03 0.18 0.19 9 6 -0.08 0.04 -0.13 0.03 -0.12 0.03 -0.00 0.06 -0.05 10 6 -0.11 -0.04 -0.10 0.09 -0.06 -0.07 -0.01 -0.05 -0.12 11 6 -0.03 -0.06 0.09 0.01 0.07 -0.02 -0.01 -0.04 0.02 12 6 0.06 -0.01 0.13 -0.04 0.15 0.09 -0.05 0.05 0.17 13 6 0.11 0.02 0.03 -0.05 -0.01 0.04 0.02 0.05 0.03 14 6 0.03 0.07 -0.12 0.05 -0.16 -0.03 0.03 0.00 -0.15 15 1 0.08 0.16 -0.19 0.06 -0.24 -0.09 0.07 -0.04 -0.25 16 1 0.22 0.05 0.04 -0.15 -0.04 0.02 0.10 0.06 0.03 17 7 0.04 0.01 0.04 0.05 0.10 0.01 -0.04 -0.02 0.06 18 8 0.10 0.12 -0.07 0.05 0.01 -0.04 -0.00 -0.03 -0.03 19 8 -0.10 -0.07 -0.02 0.17 0.09 -0.05 -0.08 -0.09 -0.03 20 1 -0.08 -0.15 0.18 0.03 0.08 -0.06 0.00 -0.09 -0.02 21 1 -0.20 -0.09 -0.14 0.22 -0.08 -0.13 -0.04 -0.14 -0.23 22 1 0.02 0.06 -0.07 -0.15 0.00 0.30 -0.07 0.27 0.42 23 1 -0.02 -0.09 0.18 -0.08 -0.06 0.06 -0.01 0.16 0.12 24 6 -0.02 -0.02 0.03 -0.05 -0.08 -0.05 0.04 0.02 -0.06 25 6 0.07 0.04 -0.10 0.06 0.01 -0.01 -0.06 -0.09 0.09 26 1 0.08 0.08 -0.15 0.16 -0.02 0.01 -0.13 -0.12 0.13 27 1 -0.03 -0.03 0.05 -0.04 -0.17 -0.07 0.06 -0.01 -0.09 28 1 0.03 -0.04 0.01 -0.23 0.08 -0.08 0.05 -0.02 -0.07 29 1 0.11 0.06 -0.16 -0.04 0.20 0.01 -0.10 -0.09 0.09 30 1 0.22 0.17 -0.19 -0.04 -0.13 -0.24 -0.01 -0.12 0.17 31 1 -0.19 0.20 0.17 0.08 -0.15 0.01 0.19 -0.13 -0.04 32 1 0.05 -0.27 0.04 0.15 -0.27 -0.02 0.03 0.13 0.01 33 8 0.04 0.05 0.01 0.00 -0.00 -0.05 -0.03 0.03 -0.01 34 1 0.02 0.03 0.14 0.00 -0.00 -0.01 -0.01 0.06 -0.06 19 20 21 A A A Frequencies -- 385.8934 426.0613 429.1370 Red. masses -- 6.6135 3.7966 3.0420 Frc consts -- 0.5803 0.4061 0.3301 IR Inten -- 4.0211 20.5302 19.4303 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.02 -0.15 0.08 -0.07 -0.02 0.01 -0.00 2 8 0.08 -0.04 -0.08 -0.10 0.05 -0.06 -0.02 -0.01 -0.00 3 6 -0.04 -0.12 0.04 -0.00 0.06 0.06 0.01 0.01 -0.01 4 6 -0.02 -0.12 0.04 0.01 -0.02 0.17 0.11 0.08 -0.11 5 6 0.12 0.03 -0.03 0.12 0.07 -0.05 -0.08 -0.08 0.14 6 6 0.11 0.13 -0.04 0.08 -0.08 -0.01 0.01 -0.01 0.02 7 6 -0.15 -0.02 0.03 0.05 -0.13 -0.05 -0.00 -0.01 -0.04 8 6 -0.17 -0.18 0.00 0.02 -0.01 0.10 -0.01 0.01 0.01 9 6 -0.19 -0.13 0.00 -0.05 0.04 0.01 -0.01 0.01 0.01 10 6 -0.18 -0.03 -0.00 -0.07 0.06 0.04 -0.04 0.07 0.11 11 6 -0.12 -0.04 -0.02 0.01 -0.07 -0.10 0.03 -0.07 -0.11 12 6 0.05 0.01 -0.04 -0.00 0.02 0.05 0.00 0.00 0.01 13 6 -0.02 -0.06 0.04 -0.02 0.05 0.07 -0.04 0.07 0.11 14 6 -0.07 -0.06 0.05 0.00 -0.04 -0.13 0.03 -0.07 -0.11 15 1 -0.05 0.05 0.03 0.06 -0.08 -0.25 0.08 -0.14 -0.23 16 1 -0.10 -0.07 0.05 -0.01 0.10 0.14 -0.08 0.15 0.23 17 7 0.13 0.10 -0.03 0.02 0.00 0.02 0.00 0.00 0.00 18 8 0.15 0.18 -0.05 0.04 0.03 -0.01 0.01 0.01 0.00 19 8 0.16 0.12 -0.01 -0.01 -0.02 -0.00 0.00 -0.00 -0.01 20 1 -0.17 -0.13 0.06 0.05 -0.21 -0.23 0.08 -0.17 -0.26 21 1 -0.14 0.01 0.04 -0.11 0.07 0.06 -0.08 0.12 0.20 22 1 -0.19 -0.20 -0.03 0.09 0.07 0.22 -0.02 0.03 0.06 23 1 -0.35 0.08 0.02 0.06 -0.13 -0.04 -0.00 -0.01 -0.05 24 6 0.10 0.11 -0.00 -0.00 -0.11 0.06 0.09 0.07 -0.09 25 6 -0.06 -0.03 0.06 0.11 0.04 -0.04 -0.07 -0.07 0.11 26 1 -0.16 -0.00 0.06 0.26 0.05 -0.08 -0.16 -0.15 0.23 27 1 0.11 0.16 -0.02 -0.07 -0.16 0.16 0.18 0.16 -0.20 28 1 0.22 -0.01 -0.01 0.13 0.17 -0.18 -0.19 -0.17 0.28 29 1 -0.04 -0.16 0.06 -0.06 -0.09 0.26 0.20 0.15 -0.23 30 1 0.04 0.01 0.17 -0.12 0.07 0.01 0.02 0.04 -0.02 31 1 0.03 0.02 -0.01 -0.16 0.08 -0.09 -0.06 0.05 0.02 32 1 -0.07 0.15 -0.00 -0.18 0.14 -0.07 -0.04 -0.02 -0.01 33 8 0.01 0.02 0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 34 1 0.02 0.05 0.17 -0.02 -0.04 -0.21 -0.01 -0.04 -0.10 22 23 24 A A A Frequencies -- 435.5389 448.7617 504.7175 Red. masses -- 3.3840 3.8437 2.6748 Frc consts -- 0.3782 0.4561 0.4014 IR Inten -- 69.1354 252.6316 96.1537 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.06 0.05 -0.03 -0.00 -0.03 0.04 -0.02 0.01 2 8 0.07 -0.02 0.05 -0.01 0.11 -0.01 0.03 0.07 0.01 3 6 -0.00 -0.04 -0.05 -0.08 0.01 0.11 -0.11 -0.05 0.08 4 6 -0.11 -0.07 -0.00 -0.01 0.05 0.04 -0.03 -0.00 -0.01 5 6 0.01 0.03 -0.09 -0.01 0.02 -0.08 0.03 0.03 -0.05 6 6 -0.06 0.05 0.02 0.01 -0.07 -0.08 -0.03 -0.05 0.05 7 6 -0.03 0.09 0.05 0.04 -0.07 0.26 0.01 -0.05 0.07 8 6 -0.01 0.00 -0.09 0.07 -0.08 -0.02 0.03 -0.06 -0.10 9 6 0.05 -0.04 -0.05 0.04 -0.05 -0.15 -0.04 0.09 0.14 10 6 -0.01 0.07 0.15 -0.02 0.04 0.01 -0.01 0.03 0.04 11 6 0.05 -0.05 -0.09 -0.01 0.04 0.05 0.03 -0.04 -0.09 12 6 0.01 -0.03 -0.05 0.04 -0.08 -0.11 -0.04 0.07 0.12 13 6 -0.05 0.08 0.13 -0.00 0.05 0.05 0.02 -0.04 -0.06 14 6 0.05 -0.08 -0.10 -0.02 0.04 0.00 0.00 0.01 0.01 15 1 0.06 -0.14 -0.13 -0.07 0.17 0.16 0.08 -0.15 -0.21 16 1 -0.12 0.22 0.35 -0.04 0.18 0.24 0.11 -0.20 -0.31 17 7 -0.00 -0.01 -0.02 0.02 -0.03 -0.03 -0.01 0.02 0.04 18 8 -0.03 -0.01 0.02 -0.01 0.01 0.02 0.00 -0.01 -0.01 19 8 -0.00 0.00 0.00 -0.03 -0.02 0.03 -0.00 -0.02 -0.01 20 1 0.08 -0.07 -0.17 -0.07 0.14 0.23 0.12 -0.20 -0.35 21 1 -0.06 0.19 0.34 -0.10 0.15 0.19 0.05 -0.08 -0.15 22 1 -0.06 -0.03 -0.10 0.13 -0.03 0.05 0.13 -0.13 -0.36 23 1 -0.03 0.09 0.09 0.04 -0.03 0.45 0.04 -0.09 0.00 24 6 -0.10 -0.01 0.08 0.03 -0.02 -0.18 0.01 0.04 -0.08 25 6 0.01 0.06 -0.10 -0.03 -0.07 0.05 -0.05 -0.02 -0.02 26 1 -0.01 0.14 -0.20 0.09 -0.12 0.07 0.05 0.07 -0.15 27 1 -0.16 -0.07 0.16 0.12 0.03 -0.29 0.10 0.17 -0.19 28 1 0.13 0.06 -0.14 -0.07 0.08 -0.15 0.12 0.12 -0.18 29 1 -0.15 -0.11 0.06 0.03 0.11 -0.02 0.08 0.05 -0.15 30 1 0.06 -0.08 0.02 -0.11 -0.04 -0.07 -0.04 -0.05 -0.05 31 1 0.14 -0.08 0.03 0.05 -0.06 -0.01 0.11 -0.07 0.03 32 1 0.15 -0.07 0.05 -0.01 -0.02 -0.03 0.06 -0.05 0.01 33 8 0.01 0.01 0.01 0.02 0.05 0.00 0.01 0.02 0.02 34 1 0.02 0.06 0.26 0.02 0.07 0.13 0.02 0.05 0.13 25 26 27 A A A Frequencies -- 523.2442 543.7372 545.5209 Red. masses -- 4.1154 5.2105 2.4156 Frc consts -- 0.6638 0.9076 0.4235 IR Inten -- 29.6510 27.5011 193.8384 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.04 -0.05 0.03 -0.02 0.04 -0.01 0.01 2 8 0.01 0.13 0.13 0.00 -0.10 -0.08 0.03 0.03 -0.01 3 6 -0.05 0.09 -0.14 0.05 -0.06 0.07 -0.13 -0.09 0.10 4 6 -0.05 -0.01 -0.05 0.02 0.02 0.02 -0.01 -0.00 -0.04 5 6 0.02 -0.01 0.07 -0.05 -0.00 -0.05 0.05 0.04 0.01 6 6 0.11 0.02 -0.04 -0.09 0.01 0.01 -0.07 -0.05 0.15 7 6 0.12 -0.05 -0.03 -0.05 0.07 0.00 -0.00 -0.05 -0.13 8 6 0.09 -0.07 0.07 -0.03 0.01 -0.04 -0.02 0.05 0.09 9 6 -0.03 -0.01 -0.01 0.06 -0.03 0.04 0.01 -0.04 -0.05 10 6 -0.04 0.04 -0.04 0.08 0.05 -0.00 0.02 -0.01 -0.03 11 6 -0.06 0.04 -0.04 -0.04 0.16 -0.11 -0.01 0.03 0.04 12 6 -0.03 0.01 -0.02 -0.07 0.08 -0.07 0.02 -0.02 -0.05 13 6 -0.09 0.01 -0.03 -0.14 0.07 -0.09 -0.01 0.02 0.03 14 6 -0.09 -0.00 -0.02 -0.03 -0.04 0.02 0.01 -0.01 -0.03 15 1 -0.10 -0.02 -0.01 -0.07 -0.18 0.06 -0.03 0.06 0.08 16 1 -0.12 -0.01 -0.04 -0.28 0.01 -0.13 -0.06 0.11 0.15 17 7 0.07 -0.05 0.05 0.11 -0.10 0.10 0.00 -0.02 -0.01 18 8 0.14 0.08 0.00 0.22 0.07 0.03 0.01 0.00 0.01 19 8 -0.03 -0.10 0.05 -0.12 -0.21 0.09 -0.01 -0.00 0.01 20 1 -0.06 0.05 -0.04 0.01 0.30 -0.18 -0.05 0.11 0.16 21 1 -0.02 0.04 -0.05 0.22 0.10 0.01 0.01 0.04 0.05 22 1 0.13 -0.04 0.12 -0.10 -0.04 -0.09 -0.04 0.08 0.19 23 1 0.06 -0.02 -0.03 -0.03 0.05 -0.03 0.05 -0.10 -0.20 24 6 -0.08 0.02 0.01 0.03 -0.01 0.00 0.03 0.06 0.02 25 6 -0.12 -0.01 -0.10 0.08 0.03 0.07 -0.03 0.02 -0.04 26 1 -0.26 -0.08 0.02 0.15 0.07 -0.00 0.10 0.22 -0.30 27 1 -0.21 0.08 0.18 0.11 -0.07 -0.10 0.17 0.26 -0.17 28 1 -0.08 -0.09 0.19 0.00 0.04 -0.11 0.24 0.17 -0.18 29 1 -0.11 -0.24 0.03 0.04 0.18 -0.02 0.19 0.10 -0.30 30 1 -0.09 -0.11 -0.15 0.09 0.07 0.11 -0.00 -0.02 -0.01 31 1 0.21 -0.15 0.05 -0.13 0.09 -0.03 0.07 -0.04 0.04 32 1 0.24 -0.16 0.08 -0.14 0.10 -0.04 0.03 -0.03 0.01 33 8 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.03 -0.01 34 1 -0.04 -0.12 -0.42 0.03 0.11 0.37 -0.03 -0.12 -0.35 28 29 30 A A A Frequencies -- 603.6263 613.1022 638.5185 Red. masses -- 2.0434 2.1839 6.9626 Frc consts -- 0.4387 0.4837 1.6725 IR Inten -- 47.7491 69.2631 9.0677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.02 -0.01 0.01 2 8 -0.01 0.04 0.03 -0.01 0.03 0.01 0.02 -0.07 -0.03 3 6 -0.03 0.01 -0.05 -0.02 -0.00 0.02 0.03 -0.02 0.01 4 6 -0.02 -0.01 -0.02 0.03 -0.00 -0.01 -0.03 0.03 -0.01 5 6 0.04 0.04 0.06 -0.00 -0.04 0.02 -0.05 0.02 -0.02 6 6 0.06 -0.00 0.02 -0.01 -0.04 0.01 -0.03 0.03 -0.01 7 6 -0.06 -0.09 -0.06 0.11 0.07 -0.06 -0.00 -0.02 -0.02 8 6 -0.06 -0.04 0.05 0.08 0.08 0.01 0.02 -0.08 0.03 9 6 -0.01 -0.02 0.01 0.02 0.04 -0.01 -0.10 0.05 -0.08 10 6 0.03 0.05 -0.03 -0.03 -0.06 0.01 0.07 0.34 -0.17 11 6 0.03 0.06 -0.02 -0.02 -0.07 0.05 0.33 0.09 0.04 12 6 0.04 0.04 -0.02 -0.05 -0.07 0.01 0.10 -0.03 0.07 13 6 0.06 0.04 -0.00 -0.08 -0.05 0.01 -0.04 -0.29 0.15 14 6 0.07 0.02 0.00 -0.11 -0.03 -0.02 -0.31 -0.05 -0.05 15 1 0.08 0.09 0.01 -0.13 -0.08 0.01 -0.24 0.10 -0.14 16 1 0.04 0.05 0.02 -0.05 -0.03 0.03 0.09 -0.26 0.15 17 7 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 18 8 -0.02 -0.05 0.03 0.02 0.07 -0.03 0.00 -0.05 0.03 19 8 -0.06 -0.02 -0.01 0.08 0.03 0.01 -0.02 -0.02 0.01 20 1 0.02 0.06 -0.00 -0.03 -0.06 0.06 0.28 -0.07 0.08 21 1 0.09 0.06 -0.03 -0.12 -0.09 -0.01 -0.02 0.30 -0.20 22 1 -0.06 0.01 0.16 0.05 0.10 0.09 0.05 -0.05 0.05 23 1 -0.12 -0.06 -0.07 0.18 0.02 -0.09 -0.05 0.00 -0.03 24 6 0.06 -0.01 0.02 -0.02 -0.03 -0.01 -0.02 0.04 0.01 25 6 -0.02 -0.07 -0.04 0.01 -0.01 -0.02 0.00 0.05 0.04 26 1 -0.08 -0.09 -0.00 0.09 0.03 -0.08 -0.03 0.07 0.02 27 1 0.02 0.04 0.08 0.03 0.01 -0.07 -0.00 0.02 -0.01 28 1 0.05 0.01 0.10 0.04 0.01 -0.05 -0.05 0.02 -0.02 29 1 -0.02 -0.12 -0.02 0.10 0.04 -0.10 -0.05 0.09 0.02 30 1 -0.05 -0.02 -0.05 -0.03 -0.00 -0.03 0.09 0.01 0.07 31 1 0.03 -0.03 0.00 0.01 -0.01 0.01 -0.03 0.03 -0.00 32 1 0.04 -0.03 0.01 0.01 -0.02 0.00 -0.03 0.03 -0.00 33 8 -0.04 0.00 -0.05 -0.04 0.00 -0.03 -0.00 -0.00 -0.01 34 1 0.07 0.27 0.83 0.07 0.27 0.81 0.00 0.02 0.06 31 32 33 A A A Frequencies -- 653.6120 695.2138 709.3482 Red. masses -- 6.2282 3.6569 3.1578 Frc consts -- 1.5677 1.0414 0.9362 IR Inten -- 3.1065 38.2095 54.9042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.04 -0.05 0.02 -0.03 -0.03 0.01 -0.02 2 8 -0.01 -0.04 -0.03 -0.04 0.15 0.07 -0.02 0.10 0.04 3 6 -0.03 -0.05 -0.07 -0.01 0.03 -0.02 -0.04 -0.02 0.04 4 6 -0.27 0.13 -0.11 0.07 -0.09 0.03 0.08 -0.05 -0.01 5 6 -0.08 0.29 0.11 0.11 -0.08 -0.03 0.04 -0.08 0.03 6 6 0.03 0.05 0.06 0.01 -0.03 0.02 0.03 0.02 -0.02 7 6 0.01 0.04 0.08 -0.12 0.08 0.04 -0.08 0.05 -0.01 8 6 0.04 0.05 -0.05 -0.14 0.15 -0.07 -0.07 0.07 -0.07 9 6 0.03 0.03 -0.01 -0.01 0.07 0.08 0.05 -0.08 -0.13 10 6 0.02 -0.02 0.03 0.08 -0.01 -0.06 0.02 0.05 0.08 11 6 0.02 -0.04 0.02 0.06 0.06 0.07 0.07 -0.04 -0.09 12 6 -0.04 -0.03 0.02 0.01 -0.05 -0.06 -0.03 0.05 0.07 13 6 -0.06 -0.03 -0.01 -0.07 -0.01 0.09 0.01 -0.09 -0.09 14 6 -0.07 -0.00 -0.00 -0.02 -0.08 -0.05 -0.05 0.03 0.08 15 1 -0.08 -0.07 -0.00 0.01 -0.21 -0.17 -0.14 0.19 0.34 16 1 -0.02 -0.04 -0.04 -0.08 -0.01 0.09 -0.03 -0.06 -0.04 17 7 -0.01 -0.01 0.01 0.03 -0.05 -0.07 -0.05 0.07 0.14 18 8 0.02 0.04 -0.02 0.00 0.02 0.02 0.02 -0.02 -0.04 19 8 0.05 0.00 0.01 0.00 0.00 0.03 0.02 -0.03 -0.04 20 1 0.04 -0.01 -0.01 0.06 0.14 0.10 0.07 0.01 -0.07 21 1 -0.04 -0.04 0.02 0.09 -0.06 -0.13 -0.04 0.19 0.31 22 1 0.03 0.05 -0.05 -0.11 -0.04 -0.54 -0.22 0.18 0.34 23 1 0.05 0.05 0.20 -0.07 -0.01 -0.21 -0.10 0.15 0.34 24 6 0.28 -0.12 0.12 0.07 -0.05 -0.04 0.01 -0.05 0.03 25 6 0.10 -0.27 -0.11 0.01 -0.10 -0.03 0.03 -0.03 -0.04 26 1 0.01 -0.24 -0.12 0.01 -0.19 0.09 0.12 0.02 -0.12 27 1 0.26 -0.08 0.15 0.02 -0.09 0.01 0.02 -0.05 0.03 28 1 -0.02 0.25 0.14 0.14 -0.12 0.01 0.09 -0.11 0.06 29 1 -0.26 0.04 -0.12 0.05 -0.24 0.06 0.16 -0.07 -0.12 30 1 -0.01 0.01 0.00 -0.19 -0.02 -0.15 -0.12 -0.01 -0.10 31 1 -0.08 0.02 -0.04 0.04 -0.05 -0.01 0.04 -0.03 0.00 32 1 -0.07 0.02 -0.05 0.04 -0.05 0.00 0.02 -0.04 -0.00 33 8 0.02 0.00 0.01 0.01 0.01 0.04 0.01 -0.00 -0.01 34 1 -0.02 -0.10 -0.30 -0.02 -0.07 -0.19 -0.01 -0.05 -0.15 34 35 36 A A A Frequencies -- 721.3911 736.8677 764.9221 Red. masses -- 3.7801 1.8503 4.3971 Frc consts -- 1.1590 0.5919 1.5158 IR Inten -- 113.9042 198.0400 16.2802 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.02 0.01 -0.00 0.01 0.04 -0.01 0.02 2 8 -0.00 0.05 0.01 0.00 -0.00 -0.00 0.02 -0.04 -0.04 3 6 -0.10 -0.09 0.13 -0.03 -0.02 0.03 -0.11 -0.08 0.13 4 6 0.04 0.03 -0.09 0.03 0.01 -0.01 0.06 0.08 -0.04 5 6 -0.08 -0.08 0.07 0.01 -0.01 0.03 -0.02 0.02 0.08 6 6 0.08 0.09 -0.12 0.03 0.02 -0.03 0.13 0.06 -0.14 7 6 0.08 0.17 0.02 -0.05 -0.06 -0.01 -0.09 -0.13 0.03 8 6 0.03 -0.08 0.04 -0.00 0.00 -0.10 -0.06 -0.03 0.02 9 6 -0.06 -0.02 0.04 -0.00 0.02 0.02 0.01 0.08 0.07 10 6 -0.09 0.05 -0.07 0.03 -0.01 0.04 0.11 -0.06 0.01 11 6 -0.08 0.05 -0.02 0.01 0.02 0.06 0.11 -0.02 0.07 12 6 0.06 0.04 -0.02 -0.02 0.01 0.02 -0.04 -0.12 -0.07 13 6 0.06 -0.02 0.07 -0.03 0.02 0.01 -0.04 0.10 -0.05 14 6 0.06 -0.04 0.02 -0.01 0.01 0.00 -0.03 0.05 -0.10 15 1 0.13 -0.02 -0.12 0.03 -0.12 -0.15 -0.06 0.00 -0.05 16 1 0.01 -0.08 0.00 0.03 -0.07 -0.13 0.05 0.24 0.11 17 7 0.05 0.00 -0.06 0.03 -0.10 -0.13 -0.09 0.03 0.14 18 8 -0.01 -0.05 0.05 -0.01 0.04 0.03 -0.02 0.05 -0.09 19 8 -0.07 0.02 -0.01 0.00 0.02 0.05 0.09 -0.05 0.01 20 1 -0.12 -0.09 0.00 0.11 -0.09 -0.21 0.11 0.23 0.17 21 1 -0.01 0.03 -0.14 0.13 -0.20 -0.27 0.04 -0.04 0.06 22 1 -0.01 -0.18 -0.17 -0.10 0.25 0.56 0.08 -0.12 -0.31 23 1 -0.04 0.20 -0.13 -0.06 0.07 0.50 -0.19 -0.11 -0.10 24 6 -0.04 -0.12 0.09 -0.02 0.00 0.03 -0.08 -0.01 0.02 25 6 0.09 -0.02 -0.08 -0.00 0.03 -0.01 0.01 0.07 -0.07 26 1 0.34 0.15 -0.35 0.03 0.08 -0.08 0.06 0.12 -0.14 27 1 -0.03 -0.16 0.08 -0.03 0.01 0.04 -0.24 -0.09 0.23 28 1 -0.08 -0.11 0.10 -0.03 -0.04 0.07 -0.28 -0.11 0.30 29 1 0.24 0.20 -0.34 0.05 0.01 -0.04 0.05 0.05 -0.03 30 1 -0.06 -0.00 -0.06 0.01 -0.00 0.01 0.08 0.00 0.07 31 1 0.01 -0.01 0.00 0.01 -0.00 0.01 0.01 0.01 0.02 32 1 -0.02 -0.02 -0.02 0.00 -0.00 0.00 -0.01 0.02 0.00 33 8 0.00 0.00 0.02 0.00 -0.00 -0.03 0.00 0.00 0.01 34 1 -0.01 -0.01 -0.03 -0.00 -0.02 -0.05 0.00 0.01 0.02 37 38 39 A A A Frequencies -- 781.7432 810.3512 822.4831 Red. masses -- 3.6152 4.3532 1.2939 Frc consts -- 1.3017 1.6843 0.5157 IR Inten -- 41.9471 28.6982 17.6190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.08 -0.02 0.04 -0.01 0.00 -0.00 2 8 -0.00 -0.01 0.00 0.02 -0.12 -0.07 -0.00 0.02 0.01 3 6 0.02 0.02 -0.02 -0.08 0.02 0.04 0.01 -0.01 -0.00 4 6 -0.01 -0.00 0.01 0.11 0.11 0.10 0.02 0.02 -0.06 5 6 0.01 0.01 0.00 0.08 0.15 0.13 0.02 0.00 -0.05 6 6 -0.02 -0.01 0.02 0.07 -0.07 -0.02 -0.01 0.01 0.01 7 6 0.03 -0.00 -0.00 -0.01 -0.03 0.02 0.00 -0.01 -0.01 8 6 0.04 0.03 -0.15 -0.04 0.19 -0.06 0.01 -0.00 0.00 9 6 -0.06 0.08 0.14 0.03 0.01 -0.03 -0.00 0.00 0.00 10 6 -0.03 -0.01 -0.05 -0.03 -0.03 -0.03 0.01 -0.03 -0.04 11 6 -0.07 0.05 0.03 -0.05 -0.01 -0.07 0.01 -0.03 -0.04 12 6 0.10 -0.07 -0.19 0.01 0.07 0.04 0.01 -0.00 -0.01 13 6 -0.01 -0.05 0.07 -0.02 -0.10 0.06 -0.02 0.03 0.04 14 6 0.03 -0.09 -0.00 0.01 -0.08 0.07 -0.02 0.03 0.04 15 1 0.06 -0.13 -0.08 -0.00 -0.12 0.09 0.10 -0.19 -0.29 16 1 -0.18 0.04 0.24 -0.14 -0.19 -0.04 0.09 -0.17 -0.26 17 7 -0.04 0.15 0.20 0.07 0.02 -0.06 0.00 0.01 0.01 18 8 0.05 -0.08 -0.02 0.04 -0.05 0.06 0.00 -0.01 0.00 19 8 -0.03 -0.01 -0.09 -0.07 0.04 -0.03 -0.00 0.00 -0.01 20 1 -0.11 -0.02 0.08 -0.14 0.06 0.17 -0.09 0.15 0.26 21 1 0.09 -0.18 -0.34 -0.13 0.18 0.30 -0.08 0.15 0.25 22 1 -0.04 0.26 0.46 0.03 0.15 -0.24 0.01 0.02 0.05 23 1 0.08 0.08 0.43 0.13 -0.09 0.07 0.01 0.00 0.08 24 6 0.00 0.00 0.00 -0.12 -0.03 -0.13 -0.01 -0.01 0.05 25 6 -0.01 -0.01 0.01 -0.08 -0.04 -0.13 -0.02 -0.02 0.06 26 1 -0.00 0.01 -0.01 -0.04 -0.15 -0.00 0.21 0.21 -0.27 27 1 0.04 0.05 -0.05 -0.27 0.05 0.06 0.18 0.13 -0.19 28 1 0.04 0.04 -0.04 -0.21 0.15 0.20 -0.14 -0.15 0.18 29 1 0.00 -0.00 0.00 0.05 -0.08 0.19 -0.27 -0.22 0.32 30 1 0.01 0.00 0.00 0.20 0.01 0.16 -0.03 -0.01 -0.01 31 1 -0.00 0.00 0.00 -0.01 0.04 0.02 0.00 -0.01 -0.01 32 1 0.00 0.00 0.00 -0.01 0.05 0.02 0.00 -0.00 -0.00 33 8 0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.01 34 1 -0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 0.01 0.02 40 41 42 A A A Frequencies -- 824.0247 838.7028 852.7699 Red. masses -- 1.2736 2.3605 5.8271 Frc consts -- 0.5095 0.9783 2.4967 IR Inten -- 22.1547 137.8163 14.1907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 -0.00 2 8 0.00 -0.00 -0.00 0.01 0.05 0.00 0.01 0.01 -0.01 3 6 -0.01 -0.01 0.01 -0.06 -0.09 0.10 -0.05 -0.04 0.06 4 6 0.04 0.04 -0.05 -0.02 0.01 -0.13 0.03 0.03 -0.05 5 6 0.02 0.02 -0.03 -0.02 -0.04 -0.08 0.02 0.01 -0.02 6 6 -0.00 -0.01 0.01 -0.03 -0.00 0.02 -0.04 -0.03 0.05 7 6 0.01 0.01 0.01 0.01 -0.07 -0.00 0.03 0.02 -0.02 8 6 -0.00 0.01 0.00 0.04 0.04 -0.01 0.02 0.04 -0.05 9 6 0.01 -0.00 -0.01 0.02 0.02 0.00 -0.02 -0.00 0.02 10 6 -0.02 0.03 0.04 -0.00 -0.04 0.01 -0.07 0.15 -0.14 11 6 -0.02 0.03 0.04 -0.02 -0.02 -0.00 -0.09 0.09 -0.11 12 6 -0.01 0.01 0.01 0.01 0.03 0.01 -0.03 -0.02 0.01 13 6 0.02 -0.04 -0.05 -0.02 -0.02 -0.00 0.10 -0.09 0.10 14 6 0.02 -0.04 -0.04 -0.02 -0.02 -0.01 0.19 -0.08 0.11 15 1 -0.11 0.21 0.33 -0.06 -0.01 0.08 0.24 0.01 0.05 16 1 -0.11 0.18 0.30 -0.08 -0.01 0.04 0.03 -0.14 0.06 17 7 0.01 -0.00 -0.01 0.05 0.03 -0.02 -0.15 -0.14 0.03 18 8 -0.00 -0.00 0.00 0.04 -0.05 0.05 -0.15 0.16 -0.15 19 8 -0.00 0.00 0.00 -0.05 0.04 -0.04 0.18 -0.13 0.14 20 1 0.08 -0.17 -0.28 -0.04 -0.02 0.05 -0.17 0.11 0.04 21 1 0.08 -0.16 -0.26 -0.05 -0.00 0.08 0.02 0.27 -0.01 22 1 0.02 -0.02 -0.09 0.10 0.07 0.01 -0.00 0.12 0.16 23 1 0.02 -0.03 -0.09 0.11 -0.13 -0.02 0.13 -0.00 0.11 24 6 -0.02 -0.02 0.01 0.09 0.07 0.02 0.02 0.02 -0.03 25 6 -0.03 -0.03 0.03 0.10 0.11 -0.02 0.04 0.04 -0.05 26 1 0.17 0.14 -0.22 -0.35 -0.17 0.44 -0.21 -0.18 0.27 27 1 0.11 0.10 -0.15 -0.19 -0.25 0.38 -0.13 -0.12 0.17 28 1 -0.17 -0.13 0.20 -0.12 -0.22 0.15 -0.08 -0.07 0.11 29 1 -0.25 -0.22 0.34 -0.26 -0.13 0.19 -0.19 -0.16 0.24 30 1 -0.00 -0.01 0.01 -0.08 -0.01 -0.05 -0.01 -0.01 0.01 31 1 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.00 -0.00 -0.00 32 1 0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.00 33 8 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 34 1 0.00 0.00 0.01 0.01 0.02 0.05 0.00 -0.00 -0.01 43 44 45 A A A Frequencies -- 862.4460 890.3755 953.6132 Red. masses -- 2.0125 2.6802 1.2363 Frc consts -- 0.8820 1.2519 0.6624 IR Inten -- 35.0116 171.5248 55.5546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 8 -0.01 0.01 0.01 -0.01 0.01 0.02 -0.00 0.00 -0.00 3 6 0.03 0.01 -0.04 0.03 0.01 -0.04 -0.00 -0.01 0.01 4 6 -0.05 -0.03 -0.00 -0.09 -0.04 -0.02 0.03 0.01 -0.01 5 6 -0.03 -0.03 -0.01 -0.03 -0.03 -0.02 -0.01 -0.01 0.02 6 6 0.03 0.02 -0.05 0.08 0.02 -0.09 -0.02 0.01 0.01 7 6 -0.00 -0.06 0.01 -0.02 -0.17 0.01 0.02 -0.00 -0.08 8 6 0.01 0.01 -0.06 -0.02 0.17 0.04 -0.01 -0.00 0.08 9 6 -0.03 0.09 0.12 0.06 -0.01 -0.11 -0.01 0.00 0.02 10 6 0.02 -0.05 -0.08 -0.04 0.04 0.03 0.00 -0.00 -0.01 11 6 0.00 -0.02 -0.05 -0.06 0.03 0.01 0.00 0.00 0.01 12 6 -0.03 0.05 0.08 0.00 -0.01 -0.04 -0.00 -0.00 0.00 13 6 0.01 -0.05 -0.04 -0.01 -0.05 0.06 0.00 0.01 -0.01 14 6 0.04 -0.07 -0.06 0.03 -0.04 0.09 -0.00 -0.00 -0.01 15 1 -0.13 0.22 0.39 0.08 -0.19 -0.05 -0.01 0.01 0.01 16 1 -0.15 0.18 0.33 -0.06 -0.20 -0.12 0.01 0.05 0.04 17 7 0.02 -0.04 -0.06 -0.00 0.02 0.02 0.00 0.00 -0.00 18 8 -0.00 0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 19 8 -0.00 0.01 0.02 0.01 -0.01 0.00 -0.00 -0.00 -0.00 20 1 -0.12 0.20 0.31 0.02 -0.13 -0.24 0.02 -0.03 -0.04 21 1 -0.12 0.23 0.37 0.02 -0.09 -0.18 -0.02 0.03 0.04 22 1 0.08 0.07 0.01 0.23 0.04 -0.48 0.06 -0.19 -0.42 23 1 0.01 -0.03 0.16 0.09 -0.20 0.14 -0.04 0.24 0.74 24 6 0.01 0.01 0.05 0.03 0.03 0.07 -0.02 -0.02 0.02 25 6 -0.01 0.02 0.06 -0.01 0.06 0.10 0.02 0.01 -0.03 26 1 0.09 0.16 -0.14 0.09 0.27 -0.18 -0.13 -0.12 0.15 27 1 0.09 0.06 -0.05 0.06 0.04 0.04 0.13 0.10 -0.16 28 1 0.05 -0.00 -0.06 -0.02 -0.05 0.01 0.12 0.07 -0.11 29 1 0.09 0.13 -0.19 0.12 0.19 -0.30 -0.06 -0.07 0.10 30 1 -0.02 0.00 -0.03 -0.02 0.00 -0.03 -0.00 -0.00 0.00 31 1 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 32 1 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 33 8 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.03 34 1 0.00 0.01 0.01 0.01 0.03 0.06 0.00 0.01 0.01 46 47 48 A A A Frequencies -- 977.4916 985.3867 987.5733 Red. masses -- 1.4213 1.3481 1.3271 Frc consts -- 0.8001 0.7712 0.7626 IR Inten -- 25.8866 0.3900 5.0420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 -0.01 -0.02 0.04 -0.03 -0.04 0.06 0.00 0.00 -0.00 5 6 0.04 0.03 -0.05 0.07 0.06 -0.09 -0.00 -0.00 0.01 6 6 -0.05 -0.01 0.05 -0.02 -0.00 0.02 -0.00 -0.00 0.00 7 6 0.01 0.03 -0.05 0.00 0.01 -0.00 0.00 -0.00 -0.01 8 6 0.01 -0.02 0.03 0.00 -0.00 0.00 -0.00 0.01 0.02 9 6 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.01 -0.01 -0.01 10 6 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.03 0.06 0.09 11 6 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.04 -0.06 -0.10 12 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.02 13 6 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.02 14 6 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 15 1 -0.00 0.02 -0.01 0.00 -0.01 -0.02 0.03 -0.07 -0.08 16 1 0.02 0.03 0.02 0.00 0.02 0.03 -0.06 0.10 0.15 17 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 18 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 20 1 0.01 -0.04 -0.03 -0.02 0.04 0.07 -0.19 0.35 0.59 21 1 -0.01 0.03 0.04 0.02 -0.03 -0.05 0.15 -0.31 -0.52 22 1 -0.01 -0.09 -0.11 -0.01 -0.01 0.01 0.01 -0.03 -0.07 23 1 0.02 0.12 0.32 0.01 0.01 0.00 0.00 0.02 0.07 24 6 0.06 0.05 -0.08 -0.04 -0.04 0.05 0.01 0.01 -0.01 25 6 -0.04 -0.05 0.04 0.03 0.02 -0.05 -0.00 -0.00 0.01 26 1 0.22 0.17 -0.29 -0.17 -0.15 0.21 0.03 0.02 -0.03 27 1 -0.36 -0.33 0.44 0.24 0.21 -0.30 -0.04 -0.04 0.05 28 1 -0.23 -0.19 0.29 -0.42 -0.32 0.48 0.04 0.03 -0.04 29 1 0.14 0.10 -0.15 0.22 0.18 -0.28 -0.02 -0.02 0.02 30 1 -0.00 0.00 -0.01 -0.00 0.00 -0.01 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 -0.01 -0.00 -0.00 0.00 -0.00 0.00 33 8 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 34 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.00 49 50 51 A A A Frequencies -- 994.0583 1012.6489 1028.0775 Red. masses -- 1.3294 2.7486 2.7656 Frc consts -- 0.7740 1.6607 1.7222 IR Inten -- 1.9183 1.2537 14.8125 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 0.03 -0.01 0.01 2 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 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 0.13 0.08 0.14 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.09 -0.11 -0.13 6 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 -0.02 7 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 8 6 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 0.00 9 6 0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 10 6 0.01 -0.01 -0.03 -0.10 0.12 -0.11 0.00 -0.00 0.00 11 6 -0.01 0.01 0.02 0.15 -0.10 0.11 -0.01 -0.00 -0.00 12 6 -0.00 0.01 0.01 -0.02 -0.01 0.01 0.00 0.00 -0.00 13 6 0.03 -0.06 -0.10 -0.11 0.14 -0.12 -0.00 -0.01 0.00 14 6 -0.03 0.06 0.09 0.13 -0.09 0.10 0.00 0.00 0.00 15 1 0.19 -0.36 -0.51 0.01 -0.35 0.27 0.00 -0.01 -0.01 16 1 -0.19 0.38 0.57 -0.42 0.02 -0.20 -0.02 -0.00 0.01 17 7 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 8 -0.00 0.00 0.00 0.01 -0.00 0.01 0.00 0.00 0.00 19 8 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 20 1 0.03 -0.07 -0.09 0.04 -0.43 0.24 -0.01 -0.00 0.00 21 1 -0.05 0.09 0.13 -0.41 0.05 -0.12 0.00 -0.00 -0.00 22 1 -0.00 0.01 0.02 -0.01 0.01 0.05 0.05 0.02 -0.00 23 1 0.00 -0.02 -0.04 -0.01 0.01 -0.01 0.00 -0.03 -0.02 24 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.13 0.06 0.14 25 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.09 -0.10 -0.14 26 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.43 0.08 -0.29 27 1 -0.00 -0.01 0.00 0.00 0.00 0.00 0.04 0.31 0.26 28 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.32 0.05 -0.27 29 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.02 0.38 0.28 30 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.01 0.03 31 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 32 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 33 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.02 52 53 54 A A A Frequencies -- 1040.2257 1121.2671 1129.7084 Red. masses -- 6.8273 2.2877 1.3477 Frc consts -- 4.3526 1.6946 1.0134 IR Inten -- 171.7782 2544.4034 80.9401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.36 0.01 -0.26 0.00 -0.00 -0.00 0.01 -0.02 -0.01 2 8 0.33 -0.01 0.24 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.16 -0.16 0.02 -0.01 0.02 0.01 0.01 0.03 0.03 4 6 0.04 0.02 0.04 -0.01 -0.00 -0.01 -0.06 0.04 -0.02 5 6 -0.01 0.07 0.05 -0.00 -0.01 -0.01 0.02 -0.07 -0.04 6 6 -0.01 0.04 -0.00 0.01 0.01 0.00 0.03 0.02 0.04 7 6 -0.01 -0.04 -0.00 -0.01 0.00 0.02 0.01 -0.01 -0.01 8 6 0.02 0.01 0.00 0.04 0.03 0.00 -0.01 0.00 -0.00 9 6 0.01 0.01 -0.01 -0.07 -0.04 0.00 -0.02 0.01 -0.01 10 6 0.00 0.00 0.00 0.04 -0.05 0.05 -0.01 -0.01 0.00 11 6 -0.01 -0.00 -0.00 0.02 -0.03 0.03 0.02 0.01 0.00 12 6 0.01 0.01 -0.00 0.19 0.18 -0.05 -0.03 -0.02 -0.00 13 6 -0.00 -0.01 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.01 14 6 0.00 -0.00 0.00 -0.04 0.03 -0.04 0.02 -0.00 0.01 15 1 0.00 -0.02 -0.01 0.04 0.24 -0.15 0.04 0.04 -0.02 16 1 -0.02 -0.01 0.01 -0.63 -0.16 -0.09 -0.03 -0.02 0.00 17 7 -0.01 -0.01 0.00 -0.07 -0.06 0.01 0.01 0.01 -0.00 18 8 0.00 0.00 0.00 -0.04 0.02 -0.03 0.01 -0.00 0.00 19 8 0.00 0.00 -0.00 0.02 -0.04 0.03 -0.00 0.00 -0.00 20 1 -0.01 -0.01 0.00 -0.13 -0.45 0.23 0.08 0.17 -0.08 21 1 0.00 -0.00 -0.00 0.21 -0.02 0.07 -0.09 -0.04 -0.01 22 1 0.09 0.03 -0.01 0.11 0.02 -0.10 0.02 0.02 0.01 23 1 -0.01 -0.04 -0.01 0.02 -0.02 0.00 -0.01 0.01 0.02 24 6 -0.13 0.07 -0.06 -0.01 0.00 0.00 -0.05 0.04 -0.01 25 6 -0.05 -0.05 -0.07 0.01 -0.01 -0.00 0.02 -0.06 -0.03 26 1 -0.28 0.07 -0.18 0.13 -0.08 0.05 0.43 -0.28 0.13 27 1 -0.20 0.24 0.02 -0.03 0.09 0.02 -0.18 0.40 0.15 28 1 -0.04 0.14 -0.02 0.03 -0.03 -0.00 0.33 -0.27 0.12 29 1 -0.02 0.18 0.13 -0.02 0.01 -0.00 -0.18 0.39 0.11 30 1 -0.23 0.04 -0.15 0.02 0.00 0.02 0.10 0.00 0.07 31 1 -0.23 -0.02 -0.15 -0.01 0.00 0.00 -0.06 0.04 -0.00 32 1 -0.20 0.01 -0.19 -0.00 0.01 -0.00 -0.05 0.05 -0.02 33 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 34 1 -0.00 -0.00 0.00 0.00 0.01 0.03 0.00 0.00 -0.00 55 56 57 A A A Frequencies -- 1136.2742 1148.5202 1168.6357 Red. masses -- 1.3882 2.4961 1.2719 Frc consts -- 1.0560 1.9399 1.0234 IR Inten -- 63.6704 465.7267 1.7110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.02 0.01 0.02 -0.07 -0.06 0.10 2 8 0.00 -0.00 0.00 -0.03 0.01 -0.01 0.03 0.03 -0.04 3 6 -0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 0.07 -0.04 0.03 -0.00 -0.00 0.00 5 6 -0.01 0.01 0.00 -0.01 0.03 0.02 0.00 0.00 -0.00 6 6 0.01 -0.04 -0.00 -0.13 0.18 0.02 0.00 0.00 -0.00 7 6 0.04 0.03 -0.00 -0.10 -0.07 -0.01 -0.00 0.00 -0.00 8 6 -0.02 -0.01 0.00 0.13 -0.04 0.04 0.00 -0.00 0.00 9 6 -0.09 0.01 -0.03 0.07 0.10 -0.04 0.00 0.00 -0.00 10 6 -0.02 -0.06 0.03 0.01 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.08 0.01 0.02 -0.04 -0.02 -0.00 -0.00 -0.00 0.00 12 6 -0.04 0.02 -0.02 -0.03 -0.00 -0.01 -0.00 -0.00 0.00 13 6 -0.01 -0.03 0.02 -0.01 -0.07 0.04 -0.00 -0.00 0.00 14 6 0.06 0.01 0.02 0.05 0.01 0.01 0.00 0.00 0.00 15 1 0.21 0.32 -0.17 0.08 0.06 -0.01 0.00 0.00 -0.00 16 1 -0.43 -0.15 -0.03 -0.25 -0.14 0.01 -0.00 -0.00 0.00 17 7 0.00 0.01 -0.01 -0.03 -0.03 0.01 -0.00 -0.00 0.00 18 8 0.01 -0.00 0.00 0.04 -0.00 0.01 0.00 -0.00 0.00 19 8 -0.00 -0.01 0.01 0.00 0.03 -0.02 -0.00 0.00 -0.00 20 1 0.27 0.49 -0.21 -0.00 0.10 -0.06 0.00 0.00 -0.00 21 1 -0.36 -0.17 -0.01 -0.19 -0.06 -0.03 -0.00 0.00 -0.00 22 1 -0.01 -0.00 -0.00 0.52 0.11 0.04 0.00 -0.00 0.00 23 1 0.08 0.02 0.03 -0.45 0.09 -0.15 -0.00 0.00 0.00 24 6 0.01 -0.01 0.00 -0.02 -0.01 -0.03 -0.00 -0.00 0.00 25 6 -0.01 0.03 0.01 -0.00 -0.06 -0.04 -0.00 -0.00 0.00 26 1 -0.13 0.09 -0.04 0.08 -0.11 -0.01 0.00 0.00 -0.00 27 1 0.03 -0.07 -0.01 0.06 -0.27 -0.14 0.00 0.00 -0.00 28 1 -0.13 0.07 -0.04 0.22 -0.08 0.10 -0.00 -0.00 0.00 29 1 0.02 -0.06 -0.02 0.09 -0.08 0.01 0.01 0.01 -0.01 30 1 -0.02 -0.00 -0.01 -0.03 -0.00 -0.02 0.15 0.13 -0.20 31 1 0.01 -0.01 -0.00 0.03 -0.01 0.01 -0.42 0.06 -0.52 32 1 0.01 -0.01 0.00 0.02 -0.01 0.02 0.60 0.11 0.27 33 8 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 34 1 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 58 59 60 A A A Frequencies -- 1186.1996 1196.9326 1200.8145 Red. masses -- 1.6246 1.6631 1.5105 Frc consts -- 1.3468 1.4038 1.2833 IR Inten -- 1775.6040 905.1125 97.7783 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.01 0.01 -0.05 -0.02 0.01 -0.11 -0.07 2 8 -0.03 0.02 -0.01 -0.00 0.02 0.01 0.03 0.03 0.04 3 6 0.04 -0.04 0.00 0.00 0.02 0.02 -0.05 0.09 0.03 4 6 -0.01 0.04 0.02 -0.03 0.03 -0.00 -0.00 -0.02 -0.02 5 6 0.04 -0.00 0.03 0.03 -0.02 0.01 -0.01 -0.02 -0.02 6 6 -0.01 0.02 -0.00 0.02 -0.01 0.00 0.00 0.00 0.01 7 6 0.02 -0.02 -0.00 0.01 0.01 0.01 -0.01 -0.00 -0.01 8 6 -0.02 -0.01 -0.00 -0.00 0.02 -0.01 0.00 -0.01 0.00 9 6 0.03 0.02 -0.00 -0.05 -0.04 0.01 0.03 0.03 -0.00 10 6 -0.02 -0.04 0.02 0.03 0.04 -0.01 -0.01 -0.02 0.01 11 6 0.02 0.02 -0.01 -0.01 -0.02 0.01 -0.00 0.01 -0.01 12 6 0.06 0.05 -0.01 -0.07 -0.06 0.01 0.03 0.02 -0.01 13 6 0.02 0.01 -0.00 -0.03 -0.01 -0.01 0.01 -0.00 0.00 14 6 -0.05 -0.02 -0.01 0.05 0.02 0.00 -0.02 -0.01 -0.00 15 1 -0.11 -0.16 0.07 0.16 0.28 -0.14 -0.07 -0.13 0.06 16 1 0.02 0.01 -0.01 -0.09 -0.03 -0.01 0.04 0.01 0.01 17 7 0.07 0.06 -0.01 -0.06 -0.06 0.01 0.02 0.02 -0.00 18 8 -0.08 0.00 -0.03 0.08 -0.00 0.03 -0.03 0.00 -0.01 19 8 0.00 -0.07 0.04 -0.00 0.07 -0.04 0.00 -0.02 0.02 20 1 0.02 0.02 -0.00 -0.05 -0.12 0.06 0.02 0.05 -0.02 21 1 -0.21 -0.10 -0.01 0.39 0.15 0.03 -0.18 -0.07 -0.02 22 1 -0.08 -0.01 0.04 0.00 0.01 -0.04 0.01 -0.00 0.02 23 1 0.04 -0.03 -0.02 0.10 -0.04 0.01 -0.10 0.05 -0.00 24 6 -0.01 -0.04 -0.03 0.01 -0.05 -0.02 0.03 -0.01 0.01 25 6 -0.02 0.01 -0.01 -0.03 0.03 -0.01 -0.02 0.02 -0.01 26 1 -0.37 0.19 -0.16 -0.33 0.18 -0.13 0.01 0.00 0.01 27 1 0.10 -0.34 -0.16 0.11 -0.30 -0.14 0.05 -0.07 -0.01 28 1 0.42 -0.22 0.20 0.29 -0.17 0.13 -0.06 0.01 -0.04 29 1 -0.13 0.42 0.16 -0.09 0.23 0.08 0.08 -0.28 -0.13 30 1 -0.03 -0.01 -0.03 0.21 0.01 0.16 0.54 0.03 0.43 31 1 -0.01 0.01 -0.01 -0.15 0.09 -0.00 -0.33 0.18 -0.01 32 1 -0.02 0.01 -0.00 -0.11 0.12 -0.06 -0.24 0.27 -0.13 33 8 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 -0.00 -0.00 -0.02 0.00 0.01 0.01 -0.00 -0.00 -0.01 61 62 63 A A A Frequencies -- 1238.2820 1255.5665 1256.9661 Red. masses -- 2.0206 2.0957 3.5970 Frc consts -- 1.8255 1.9465 3.3484 IR Inten -- 379.1649 2866.6138 1144.1879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.09 -0.06 0.03 2 8 0.02 -0.01 0.00 0.03 -0.02 0.01 -0.14 0.14 -0.01 3 6 -0.04 0.03 -0.01 -0.06 0.03 -0.03 0.21 -0.18 0.04 4 6 0.04 -0.00 0.03 0.03 0.02 0.03 0.05 -0.11 -0.04 5 6 -0.01 0.01 0.01 0.01 -0.00 0.01 -0.07 0.09 0.02 6 6 -0.10 0.12 -0.05 -0.09 0.06 -0.06 0.01 0.08 0.05 7 6 0.04 -0.03 0.02 0.02 -0.04 -0.00 0.05 -0.03 -0.00 8 6 0.01 0.04 -0.01 -0.03 -0.03 0.00 -0.02 0.02 -0.01 9 6 -0.15 -0.10 0.00 0.07 0.02 0.02 -0.10 -0.02 -0.03 10 6 -0.02 -0.02 0.01 0.01 0.02 -0.01 0.02 -0.01 0.01 11 6 0.05 0.01 0.01 -0.01 -0.00 -0.00 0.02 -0.01 0.02 12 6 0.03 0.03 -0.01 -0.08 -0.08 0.02 -0.05 -0.03 0.00 13 6 0.02 0.06 -0.03 -0.02 -0.02 0.01 0.01 0.03 -0.01 14 6 -0.02 -0.05 0.03 0.02 0.05 -0.02 0.00 -0.03 0.02 15 1 -0.08 -0.17 0.10 0.17 0.39 -0.21 0.04 0.07 -0.03 16 1 0.33 0.15 0.01 -0.35 -0.12 -0.04 -0.03 0.01 -0.03 17 7 -0.03 -0.03 0.01 0.12 0.11 -0.03 0.08 0.07 -0.02 18 8 0.01 0.00 0.00 -0.06 -0.01 -0.02 -0.04 -0.00 -0.01 19 8 0.00 0.01 -0.00 -0.01 -0.05 0.03 -0.00 -0.04 0.02 20 1 0.14 0.23 -0.10 -0.11 -0.25 0.12 0.00 -0.07 0.05 21 1 0.05 -0.01 0.02 0.20 0.08 0.01 0.41 0.11 0.07 22 1 0.22 0.12 -0.05 -0.27 -0.11 0.04 0.21 0.14 0.01 23 1 0.56 -0.32 0.03 0.38 -0.23 0.04 0.09 -0.05 -0.01 24 6 0.00 0.03 0.02 0.01 0.05 0.04 -0.06 -0.00 -0.05 25 6 0.01 -0.04 -0.02 0.02 -0.03 -0.00 0.01 -0.04 -0.02 26 1 0.12 -0.09 0.02 0.14 -0.09 0.05 -0.00 -0.05 -0.03 27 1 0.06 -0.15 -0.06 0.03 -0.02 0.01 -0.17 0.27 0.07 28 1 0.21 -0.09 0.08 0.14 -0.07 0.06 -0.30 0.24 -0.09 29 1 0.12 -0.19 -0.05 0.11 -0.21 -0.06 0.01 0.02 0.02 30 1 0.02 0.01 0.02 0.03 0.01 0.03 0.14 -0.03 0.09 31 1 0.02 -0.02 0.01 0.01 -0.02 0.00 -0.26 0.18 -0.05 32 1 0.02 -0.01 0.01 0.02 -0.01 0.00 -0.24 0.20 -0.08 33 8 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 34 1 0.00 0.01 0.02 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 64 65 66 A A A Frequencies -- 1271.0567 1314.3585 1331.7004 Red. masses -- 1.9962 6.2615 1.3790 Frc consts -- 1.9001 6.3731 1.4409 IR Inten -- 1007.1238 30.3408 8.9072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 -0.04 0.07 0.01 -0.00 0.02 0.01 2 8 0.05 -0.05 0.00 0.05 -0.09 -0.02 -0.01 -0.01 -0.01 3 6 -0.06 0.07 0.00 0.10 0.21 0.21 0.06 0.05 0.07 4 6 -0.02 0.02 0.00 0.03 -0.16 -0.08 -0.01 0.00 -0.00 5 6 0.01 -0.04 -0.03 -0.21 0.04 -0.13 -0.04 0.03 -0.01 6 6 0.03 -0.02 0.04 0.19 0.21 0.25 -0.03 -0.04 -0.05 7 6 0.02 0.02 -0.02 0.04 -0.08 -0.01 -0.00 0.02 0.00 8 6 -0.01 0.00 -0.00 -0.04 0.05 -0.02 0.00 -0.02 0.01 9 6 -0.13 0.04 -0.07 0.06 -0.07 0.06 -0.01 0.03 -0.02 10 6 0.04 -0.02 0.02 -0.03 0.01 -0.01 -0.01 0.00 -0.01 11 6 0.01 -0.03 0.02 0.02 0.03 -0.01 -0.02 -0.01 0.00 12 6 -0.06 -0.03 -0.00 0.00 -0.02 0.01 0.05 -0.04 0.04 13 6 0.03 0.03 -0.01 -0.04 -0.01 -0.01 0.02 0.01 -0.00 14 6 0.01 -0.05 0.04 -0.01 0.03 -0.02 0.00 0.02 -0.01 15 1 -0.01 -0.11 0.06 0.07 0.20 -0.12 -0.11 -0.23 0.12 16 1 -0.04 0.00 -0.02 0.08 0.03 0.01 -0.26 -0.07 -0.04 17 7 0.09 0.08 -0.02 0.02 0.01 -0.00 0.01 -0.02 0.01 18 8 -0.05 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 19 8 -0.00 -0.05 0.03 -0.00 -0.00 0.00 -0.00 0.02 -0.01 20 1 0.01 -0.04 0.03 -0.02 -0.07 0.04 0.06 0.20 -0.11 21 1 0.51 0.13 0.09 -0.16 -0.03 -0.03 0.23 0.08 0.02 22 1 0.52 0.24 0.02 -0.29 -0.06 -0.01 -0.01 -0.03 0.01 23 1 -0.38 0.25 -0.05 0.21 -0.15 0.07 0.01 0.01 0.00 24 6 0.02 -0.02 0.00 0.04 -0.18 -0.09 0.02 -0.04 -0.02 25 6 -0.02 0.02 -0.00 -0.19 0.06 -0.11 0.01 -0.01 0.00 26 1 0.03 0.00 0.02 0.07 -0.09 0.00 -0.30 0.16 -0.12 27 1 0.06 -0.17 -0.05 0.06 -0.20 -0.11 -0.14 0.43 0.19 28 1 -0.05 -0.03 -0.03 0.03 -0.09 -0.05 0.34 -0.19 0.16 29 1 -0.02 0.01 -0.00 -0.01 -0.04 -0.04 0.11 -0.34 -0.14 30 1 -0.06 0.01 -0.04 -0.21 0.02 -0.14 -0.02 0.01 -0.01 31 1 0.10 -0.07 0.02 0.21 -0.13 0.02 0.04 -0.02 -0.01 32 1 0.09 -0.08 0.03 0.16 -0.16 0.07 0.02 -0.04 0.01 33 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 67 68 69 A A A Frequencies -- 1334.5565 1360.3060 1431.0488 Red. masses -- 1.5440 3.0357 8.1714 Frc consts -- 1.6202 3.3096 9.8595 IR Inten -- 30.8778 8.1629 442.5216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 8 -0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.03 0.03 0.04 0.00 0.00 0.01 -0.01 0.00 -0.00 4 6 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.01 -0.02 -0.01 5 6 -0.02 0.02 -0.01 -0.02 0.01 -0.01 -0.01 0.01 0.00 6 6 -0.03 -0.04 -0.04 0.01 0.04 0.02 0.01 -0.01 -0.01 7 6 -0.01 0.02 0.00 0.04 0.00 -0.00 -0.02 0.03 -0.01 8 6 0.02 0.01 -0.00 -0.07 -0.10 0.03 -0.03 -0.04 0.01 9 6 -0.01 -0.01 0.00 -0.06 0.22 -0.15 -0.06 0.09 -0.08 10 6 0.05 -0.01 0.02 0.12 -0.01 0.04 0.21 0.05 0.03 11 6 0.03 0.01 0.01 -0.04 -0.07 0.03 -0.07 -0.02 -0.01 12 6 -0.10 0.08 -0.09 -0.09 0.10 -0.09 -0.04 0.02 -0.03 13 6 -0.01 -0.02 0.01 0.11 -0.02 0.05 0.04 0.05 -0.02 14 6 0.00 -0.05 0.03 0.02 -0.04 0.03 -0.05 -0.15 0.08 15 1 0.16 0.31 -0.15 -0.12 -0.39 0.21 0.13 0.28 -0.14 16 1 0.42 0.11 0.07 -0.11 -0.10 0.02 0.05 0.05 -0.02 17 7 -0.02 0.04 -0.03 -0.09 0.00 -0.03 0.34 -0.32 0.31 18 8 0.03 -0.00 0.01 0.08 -0.00 0.03 -0.21 0.05 -0.10 19 8 0.00 -0.04 0.02 0.01 -0.01 0.01 -0.06 0.20 -0.14 20 1 -0.10 -0.35 0.18 -0.07 -0.15 0.07 -0.12 -0.15 0.05 21 1 -0.30 -0.12 -0.03 0.11 -0.01 0.04 -0.45 -0.15 -0.05 22 1 0.13 0.05 -0.00 -0.53 -0.27 0.05 0.04 -0.01 0.02 23 1 -0.08 0.05 -0.02 0.36 -0.16 0.07 0.20 -0.08 0.04 24 6 0.01 -0.03 -0.01 0.00 -0.00 -0.00 0.01 -0.02 -0.00 25 6 0.02 -0.01 0.01 -0.02 0.01 -0.01 -0.02 0.02 0.00 26 1 -0.21 0.11 -0.08 0.08 -0.05 0.03 0.04 -0.01 0.02 27 1 -0.10 0.29 0.13 0.03 -0.09 -0.04 -0.00 0.03 0.02 28 1 0.21 -0.12 0.10 -0.03 0.02 -0.01 0.01 0.01 0.01 29 1 0.07 -0.22 -0.09 -0.01 0.04 0.02 -0.02 0.07 0.03 30 1 -0.01 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 31 1 0.02 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 32 1 0.01 -0.02 0.01 0.00 -0.00 0.00 0.01 0.01 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 70 71 72 A A A Frequencies -- 1435.5891 1451.7336 1465.4785 Red. masses -- 2.7281 1.7332 3.2842 Frc consts -- 3.3126 2.1522 4.1557 IR Inten -- 76.3222 41.6027 335.9824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.01 0.01 -0.00 0.04 -0.00 0.02 2 8 0.02 0.01 0.02 -0.01 -0.00 -0.01 0.02 -0.00 0.01 3 6 -0.07 -0.03 -0.07 0.02 0.03 0.03 -0.01 -0.03 -0.03 4 6 0.10 -0.14 -0.01 -0.04 0.02 -0.02 0.03 0.02 0.03 5 6 -0.06 0.12 0.03 0.05 -0.05 0.01 -0.05 0.03 -0.02 6 6 -0.02 -0.09 -0.08 0.05 0.01 0.03 -0.04 -0.02 -0.02 7 6 -0.09 0.08 -0.01 -0.09 0.09 -0.03 0.16 -0.04 0.02 8 6 0.02 -0.04 0.02 -0.08 -0.09 0.02 -0.11 -0.02 -0.01 9 6 0.01 0.00 0.00 0.04 0.02 -0.00 -0.03 0.05 -0.04 10 6 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.09 -0.12 0.05 11 6 -0.00 -0.00 0.00 0.01 0.06 -0.03 0.12 0.18 -0.07 12 6 -0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.01 -0.00 -0.00 13 6 -0.01 -0.01 0.00 -0.03 -0.04 0.02 -0.13 -0.10 0.02 14 6 0.01 0.01 -0.01 0.04 0.06 -0.03 0.12 0.12 -0.03 15 1 -0.01 -0.03 0.01 -0.05 -0.15 0.08 -0.03 -0.28 0.17 16 1 -0.01 -0.01 0.00 -0.03 -0.04 0.02 0.18 -0.02 0.08 17 7 -0.01 0.03 -0.02 -0.00 0.00 -0.00 0.01 -0.08 0.05 18 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 19 8 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.01 0.04 -0.03 20 1 -0.00 0.01 -0.01 -0.07 -0.16 0.07 -0.08 -0.39 0.21 21 1 -0.01 -0.00 -0.00 -0.10 -0.06 0.00 0.13 -0.07 0.09 22 1 0.32 0.08 0.01 0.58 0.19 0.06 -0.02 0.03 0.00 23 1 0.25 -0.10 0.05 0.54 -0.23 0.12 -0.24 0.18 -0.06 24 6 0.12 -0.11 0.02 -0.03 0.01 -0.02 0.02 0.01 0.02 25 6 -0.12 0.14 0.01 0.04 -0.03 0.01 -0.04 0.03 -0.01 26 1 0.34 -0.09 0.20 -0.16 0.07 -0.08 0.16 -0.08 0.07 27 1 0.01 0.26 0.18 -0.03 -0.01 -0.04 0.05 -0.06 0.01 28 1 0.22 -0.03 0.16 -0.18 0.08 -0.10 0.17 -0.10 0.09 29 1 -0.09 0.47 0.24 -0.04 0.00 -0.03 0.08 -0.12 -0.02 30 1 -0.04 -0.03 -0.04 0.04 0.02 0.04 -0.17 -0.06 -0.17 31 1 -0.05 0.06 0.10 0.05 -0.03 0.03 -0.17 0.10 -0.19 32 1 0.02 0.12 -0.00 0.06 -0.03 0.02 -0.26 0.02 -0.06 33 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 34 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 -- 1474.0635 1485.4082 1496.4387 Red. masses -- 1.2574 1.0450 1.0573 Frc consts -- 1.6097 1.3584 1.3949 IR Inten -- 11.5588 13.1492 45.0670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.06 0.03 0.03 -0.04 0.01 -0.05 -0.02 2 8 -0.03 0.02 -0.01 0.01 0.00 -0.01 0.01 -0.02 -0.01 3 6 0.00 -0.02 -0.01 0.00 0.00 -0.00 -0.00 0.02 0.01 4 6 0.02 -0.03 -0.01 -0.00 -0.00 0.00 -0.01 0.01 0.00 5 6 -0.00 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 6 6 -0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 7 6 0.04 -0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 9 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.02 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.03 0.03 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.03 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 0.00 -0.05 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 1 0.05 0.00 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 17 7 0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 18 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 8 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.00 -0.06 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 21 1 0.05 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.09 -0.03 -0.01 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 23 1 -0.09 0.05 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 -0.00 25 6 0.02 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 26 1 -0.04 0.03 -0.01 -0.00 0.00 -0.00 -0.04 0.02 -0.02 27 1 -0.03 0.06 0.02 0.00 0.00 -0.00 -0.01 0.00 -0.00 28 1 -0.02 0.03 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 29 1 -0.03 0.12 0.06 0.01 0.01 -0.01 0.01 -0.05 -0.02 30 1 0.38 0.13 0.35 -0.38 -0.33 0.51 -0.30 -0.11 -0.31 31 1 0.33 -0.19 0.42 -0.36 0.33 0.05 -0.16 0.26 0.55 32 1 0.55 0.02 0.12 0.30 -0.39 0.05 0.21 0.59 0.04 33 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 1507.8948 1531.9826 1544.3237 Red. masses -- 2.4999 2.6254 3.3966 Frc consts -- 3.3489 3.6304 4.7728 IR Inten -- 147.9847 464.5628 502.6515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 0.02 -0.00 0.01 -0.02 0.00 -0.01 2 8 -0.01 0.01 0.00 0.02 -0.02 0.00 -0.03 0.02 -0.01 3 6 0.01 -0.04 -0.02 -0.07 0.09 0.00 0.12 -0.08 0.03 4 6 0.01 0.02 0.02 0.01 -0.08 -0.05 -0.03 0.09 0.04 5 6 -0.04 0.02 -0.02 0.08 -0.02 0.05 -0.06 0.01 -0.04 6 6 -0.01 -0.01 -0.00 -0.06 0.08 -0.00 0.11 -0.12 -0.01 7 6 0.12 -0.02 0.01 -0.05 -0.03 0.01 -0.17 0.05 -0.01 8 6 -0.12 0.02 -0.03 0.15 0.07 0.00 0.19 0.05 0.02 9 6 -0.02 -0.09 0.04 -0.12 -0.08 0.02 -0.10 -0.07 0.02 10 6 0.14 0.04 0.02 0.04 -0.01 0.02 0.02 0.00 0.00 11 6 -0.04 0.07 -0.06 0.03 0.07 -0.03 0.02 0.01 0.00 12 6 -0.03 -0.10 0.05 -0.09 -0.04 -0.01 -0.09 0.00 -0.03 13 6 0.16 0.07 0.01 0.06 -0.02 0.03 0.03 -0.04 0.03 14 6 -0.08 0.01 -0.03 0.04 0.09 -0.05 0.05 0.09 -0.05 15 1 -0.15 -0.13 0.03 -0.14 -0.33 0.18 -0.12 -0.30 0.17 16 1 -0.45 -0.12 -0.09 -0.18 -0.10 0.00 -0.07 -0.07 0.03 17 7 -0.06 0.01 -0.02 0.04 0.01 0.01 0.06 0.02 0.01 18 8 0.04 -0.01 0.02 -0.01 0.00 -0.00 -0.03 0.00 -0.01 19 8 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 20 1 -0.18 -0.23 0.08 -0.07 -0.20 0.10 -0.01 -0.08 0.04 21 1 -0.51 -0.16 -0.07 -0.19 -0.09 -0.01 -0.09 -0.03 -0.01 22 1 0.27 0.19 -0.01 -0.30 -0.14 -0.04 -0.19 -0.14 -0.03 23 1 -0.15 0.13 -0.03 -0.06 -0.04 -0.03 0.08 -0.09 0.04 24 6 0.01 0.02 0.01 0.00 -0.07 -0.05 -0.02 0.11 0.07 25 6 -0.02 0.01 -0.01 0.08 -0.02 0.05 -0.10 0.01 -0.07 26 1 0.09 -0.05 0.04 -0.24 0.16 -0.08 0.26 -0.19 0.07 27 1 0.03 -0.06 -0.01 -0.12 0.26 0.09 0.16 -0.37 -0.15 28 1 0.11 -0.07 0.06 -0.22 0.16 -0.09 0.23 -0.16 0.08 29 1 0.06 -0.09 -0.02 -0.13 0.30 0.10 0.11 -0.32 -0.12 30 1 0.04 0.01 0.05 -0.07 -0.03 -0.07 0.06 0.03 0.06 31 1 0.04 -0.02 0.08 -0.07 0.03 -0.14 0.07 -0.03 0.11 32 1 0.08 0.02 0.02 -0.15 -0.04 -0.03 0.13 0.02 0.03 33 8 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 34 1 0.00 0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 79 80 81 A A A Frequencies -- 1576.3551 1597.9524 1627.1681 Red. masses -- 5.9395 6.3236 5.7325 Frc consts -- 8.6957 9.5135 8.9425 IR Inten -- 170.7549 113.4185 345.4638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.02 0.01 0.01 -0.00 0.01 2 8 -0.00 -0.00 -0.00 -0.01 -0.03 -0.03 0.00 -0.00 -0.00 3 6 0.02 0.01 0.02 0.19 0.20 0.27 -0.04 0.06 0.01 4 6 -0.01 -0.01 -0.01 -0.05 -0.20 -0.17 0.05 -0.10 -0.03 5 6 0.01 -0.00 0.01 0.16 0.02 0.14 -0.06 0.07 -0.00 6 6 0.01 -0.02 -0.01 -0.17 -0.14 -0.21 0.00 -0.04 -0.02 7 6 -0.06 0.01 -0.00 0.05 0.00 0.02 0.12 -0.01 0.02 8 6 0.11 -0.00 0.03 -0.03 -0.01 -0.01 -0.12 -0.00 -0.02 9 6 -0.18 0.13 -0.13 0.03 0.01 0.00 -0.06 -0.10 0.04 10 6 0.19 -0.02 0.07 -0.04 -0.02 0.00 0.23 0.17 -0.03 11 6 -0.10 0.15 -0.12 0.03 0.03 -0.01 -0.17 -0.23 0.09 12 6 0.24 -0.22 0.22 -0.02 0.00 -0.01 0.06 0.08 -0.03 13 6 -0.22 0.05 -0.11 0.05 0.02 0.00 -0.22 -0.14 0.02 14 6 0.07 -0.12 0.10 -0.04 -0.03 0.01 0.16 0.21 -0.08 15 1 0.21 0.21 -0.06 0.00 0.06 -0.04 -0.03 -0.28 0.17 16 1 0.24 0.21 -0.04 -0.06 -0.01 -0.02 0.29 0.01 0.10 17 7 -0.06 0.09 -0.08 -0.01 -0.02 0.01 0.05 0.04 -0.01 18 8 0.01 -0.02 0.01 0.01 0.00 0.00 -0.03 0.00 -0.01 19 8 0.02 -0.03 0.03 -0.00 0.01 -0.01 -0.00 -0.03 0.02 20 1 -0.22 -0.13 0.01 0.01 -0.04 0.03 0.03 0.30 -0.18 21 1 -0.34 -0.18 0.00 0.07 0.01 0.02 -0.33 0.01 -0.11 22 1 -0.31 -0.19 -0.01 0.06 0.03 -0.01 0.12 0.09 -0.04 23 1 0.05 -0.05 0.01 -0.14 0.09 -0.04 -0.09 0.11 -0.01 24 6 -0.00 0.02 0.02 0.02 0.20 0.15 -0.05 0.09 0.03 25 6 -0.01 -0.01 -0.01 -0.13 -0.07 -0.15 0.07 -0.07 0.01 26 1 0.02 -0.02 -0.00 0.10 -0.21 -0.06 -0.10 0.02 -0.07 27 1 0.03 -0.06 -0.03 0.19 -0.32 -0.06 0.02 -0.12 -0.06 28 1 -0.00 0.01 0.00 -0.20 0.24 -0.01 0.09 -0.02 0.07 29 1 -0.01 0.00 -0.01 -0.24 0.31 0.03 -0.03 0.14 0.07 30 1 -0.00 0.00 -0.00 -0.08 -0.00 -0.07 -0.02 -0.01 -0.02 31 1 0.00 -0.00 0.00 0.01 0.01 0.01 -0.02 0.01 -0.04 32 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.04 -0.01 -0.01 33 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 34 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 82 83 84 A A A Frequencies -- 1635.8886 3018.1546 3079.9279 Red. masses -- 5.7667 1.0330 1.1069 Frc consts -- 9.0925 5.5439 6.1866 IR Inten -- 151.3527 87.3563 47.9196 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.03 -0.02 -0.03 0.05 0.04 -0.07 2 8 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.14 0.10 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 0.14 -0.20 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.23 0.17 -0.07 0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.16 -0.13 0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 -0.05 0.03 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 0.03 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 0.03 0.04 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.08 -0.06 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 0.05 0.07 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.02 -0.03 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 0.07 0.05 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 14 6 -0.06 -0.07 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 0.02 0.11 -0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 -0.09 -0.00 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 7 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 8 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 8 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 20 1 -0.01 -0.09 0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 1 0.12 0.00 0.04 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 0.02 -0.00 0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.15 0.22 0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 25 6 0.24 -0.18 0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 26 1 -0.30 0.11 -0.17 0.00 -0.00 0.00 -0.00 0.00 0.00 27 1 0.02 -0.29 -0.19 0.00 0.00 0.00 -0.00 -0.00 0.00 28 1 0.31 -0.14 0.17 -0.00 0.00 0.00 -0.00 -0.00 0.00 29 1 -0.01 0.25 0.16 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 30 1 -0.03 -0.02 -0.04 0.15 -0.29 -0.08 0.01 0.01 -0.02 31 1 -0.05 0.03 -0.08 0.41 0.51 -0.14 -0.42 -0.55 0.13 32 1 -0.10 -0.01 -0.02 -0.18 -0.00 0.64 -0.19 0.02 0.68 33 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 85 86 87 A A A Frequencies -- 3126.4472 3137.4590 3168.2692 Red. masses -- 1.0855 1.1012 1.0895 Frc consts -- 6.2516 6.3865 6.4435 IR Inten -- 28.4448 27.0210 17.6824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.03 -0.08 -0.03 -0.00 0.00 0.00 2 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 8 6 0.03 -0.07 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.07 0.05 11 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 12 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 17 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 19 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.13 -0.02 0.06 21 1 0.01 -0.05 0.03 -0.00 0.00 -0.00 -0.18 0.80 -0.54 22 1 -0.35 0.84 -0.36 0.00 -0.00 0.00 -0.01 0.04 -0.02 23 1 -0.09 -0.16 0.04 0.00 0.00 -0.00 -0.04 -0.06 0.02 24 6 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 0.01 0.01 27 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 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 -0.02 0.00 -0.02 -0.00 -0.00 -0.00 30 1 -0.00 0.00 0.00 -0.42 0.82 0.22 0.00 -0.00 -0.00 31 1 0.00 0.00 -0.00 0.14 0.16 -0.06 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.06 -0.02 0.21 0.00 0.00 0.00 33 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 88 89 90 A A A Frequencies -- 3172.8474 3175.7890 3187.8266 Red. masses -- 1.0875 1.0892 1.0937 Frc consts -- 6.4505 6.4721 6.5484 IR Inten -- 10.7318 51.2627 12.3458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 0.00 0.01 -0.00 -0.04 -0.07 0.02 0.00 0.00 -0.00 8 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 9 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 16 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 21 1 0.00 -0.02 0.02 -0.01 0.05 -0.03 -0.00 0.00 -0.00 22 1 0.01 -0.02 0.01 -0.07 0.16 -0.07 0.00 -0.01 0.00 23 1 -0.04 -0.06 0.02 0.47 0.83 -0.21 -0.02 -0.04 0.01 24 6 0.04 0.00 0.03 0.00 0.00 0.00 -0.06 0.00 -0.04 25 6 -0.01 -0.05 -0.04 -0.00 -0.01 -0.00 -0.01 -0.04 -0.03 26 1 0.12 0.60 0.50 0.01 0.07 0.06 0.09 0.45 0.37 27 1 -0.47 -0.00 -0.37 -0.01 0.00 -0.01 0.63 0.00 0.49 28 1 0.00 0.02 0.01 -0.00 -0.01 -0.01 0.00 0.02 0.01 29 1 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 0.02 -0.00 0.01 30 1 0.00 -0.00 -0.00 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 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 91 92 93 A A A Frequencies -- 3197.5518 3206.7741 3210.9842 Red. masses -- 1.0880 1.0876 1.0931 Frc consts -- 6.5544 6.5897 6.6404 IR Inten -- 4.1929 1.2726 15.7736 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.06 -0.00 -0.04 -0.00 0.00 -0.00 -0.04 0.00 -0.03 5 6 0.01 0.03 0.03 0.00 -0.00 -0.00 -0.01 -0.06 -0.05 6 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 0.01 -0.05 0.04 0.00 0.00 -0.00 14 6 0.00 -0.00 0.00 -0.05 0.01 -0.03 0.00 -0.00 0.00 15 1 -0.00 0.00 -0.00 0.62 -0.11 0.30 -0.00 0.00 -0.00 16 1 0.00 -0.00 0.00 -0.11 0.57 -0.41 0.00 -0.00 0.00 17 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 18 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 0.00 -0.00 0.00 0.03 -0.01 0.01 0.00 -0.00 0.00 21 1 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 22 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 23 1 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 24 6 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 0.02 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 27 1 -0.02 0.00 -0.02 -0.01 0.00 -0.01 -0.02 -0.00 -0.02 28 1 -0.08 -0.42 -0.35 0.00 0.00 0.00 0.12 0.63 0.53 29 1 0.65 0.01 0.51 0.00 0.00 0.00 0.44 0.01 0.34 30 1 -0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 31 1 0.01 0.02 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 32 1 -0.01 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.01 33 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 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 -- 3215.4006 3219.4666 3811.1693 Red. masses -- 1.0922 1.0938 1.0674 Frc consts -- 6.6530 6.6796 9.1346 IR Inten -- 2.6310 2.4311 17.3362 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.08 0.01 -0.03 0.01 -0.00 0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 -0.00 0.01 -0.01 -0.01 0.05 -0.04 0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 -0.06 0.01 -0.03 -0.00 -0.00 0.00 15 1 0.05 -0.01 0.02 0.63 -0.11 0.30 -0.00 0.00 0.00 16 1 0.02 -0.09 0.06 0.11 -0.55 0.40 -0.00 -0.00 0.00 17 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 18 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 0.89 -0.15 0.39 -0.10 0.02 -0.04 -0.00 -0.00 -0.00 21 1 0.02 -0.11 0.08 -0.01 0.02 -0.02 0.00 0.00 -0.00 22 1 0.00 -0.00 0.00 -0.00 0.01 -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 6 -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 -0.01 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 -0.00 -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 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.05 0.03 -0.00 34 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.86 -0.50 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 34 has atomic number 1 and mass 1.00783 Molecular mass: 272.09228 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3255.937603 11689.044442 13766.627039 X 0.999826 -0.017260 0.007126 Y 0.017311 0.999825 -0.007049 Z -0.007003 0.007171 0.999950 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02660 0.00741 0.00629 Rotational constants (GHZ): 0.55429 0.15440 0.13110 1 imaginary frequencies ignored. Zero-point vibrational energy 679132.7 (Joules/Mol) 162.31660 (Kcal/Mol) Warning -- explicit consideration of 28 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 29.71 41.94 60.92 88.71 107.16 (Kelvin) 130.23 147.29 172.45 198.09 237.34 261.24 304.34 339.31 367.45 422.25 449.23 470.05 555.21 613.01 617.43 626.64 645.67 726.18 752.83 782.32 784.88 868.48 882.12 918.69 940.40 1000.26 1020.59 1037.92 1060.19 1100.55 1124.75 1165.91 1183.37 1185.59 1206.71 1226.95 1240.87 1281.05 1372.04 1406.39 1417.75 1420.90 1430.23 1456.98 1479.17 1496.65 1613.25 1625.40 1634.85 1652.46 1681.41 1706.68 1722.12 1727.70 1781.61 1806.48 1808.49 1828.77 1891.07 1916.02 1920.13 1957.18 2058.96 2065.49 2088.72 2108.50 2120.85 2137.17 2153.04 2169.52 2204.18 2221.94 2268.02 2299.10 2341.13 2353.68 4342.45 4431.33 4498.26 4514.10 4558.43 4565.02 4569.25 4586.57 4600.56 4613.83 4619.89 4626.24 4632.09 5483.42 Zero-point correction= 0.258668 (Hartree/Particle) Thermal correction to Energy= 0.277042 Thermal correction to Enthalpy= 0.277986 Thermal correction to Gibbs Free Energy= 0.209781 Sum of electronic and zero-point Energies= -935.683043 Sum of electronic and thermal Energies= -935.664669 Sum of electronic and thermal Enthalpies= -935.663725 Sum of electronic and thermal Free Energies= -935.731930 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 173.846 69.195 143.549 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.702 Rotational 0.889 2.981 34.615 Vibrational 172.069 63.234 66.232 Vibration 1 0.593 1.986 6.571 Vibration 2 0.593 1.984 5.886 Vibration 3 0.595 1.980 5.146 Vibration 4 0.597 1.973 4.403 Vibration 5 0.599 1.966 4.031 Vibration 6 0.602 1.956 3.649 Vibration 7 0.604 1.947 3.409 Vibration 8 0.609 1.933 3.103 Vibration 9 0.614 1.916 2.836 Vibration 10 0.623 1.886 2.492 Vibration 11 0.630 1.865 2.312 Vibration 12 0.643 1.823 2.030 Vibration 13 0.655 1.786 1.834 Vibration 14 0.666 1.754 1.693 Vibration 15 0.688 1.686 1.454 Vibration 16 0.701 1.650 1.351 Vibration 17 0.710 1.622 1.276 Vibration 18 0.755 1.500 1.016 Vibration 19 0.788 1.414 0.872 Vibration 20 0.790 1.407 0.861 Vibration 21 0.796 1.393 0.841 Vibration 22 0.808 1.364 0.800 Vibration 23 0.860 1.240 0.646 Vibration 24 0.878 1.199 0.602 Vibration 25 0.899 1.153 0.557 Vibration 26 0.901 1.149 0.554 Vibration 27 0.962 1.024 0.443 Vibration 28 0.972 1.004 0.428 Q Log10(Q) Ln(Q) Total Bot 0.321766D-96 -96.492460 -222.182100 Total V=0 0.306509D+23 22.486443 51.776948 Vib (Bot) 0.222600-111 -111.652475 -257.089325 Vib (Bot) 1 0.100309D+02 1.001338 2.305666 Vib (Bot) 2 0.710244D+01 0.851408 1.960438 Vib (Bot) 3 0.488567D+01 0.688924 1.586306 Vib (Bot) 4 0.334852D+01 0.524853 1.208519 Vib (Bot) 5 0.276731D+01 0.442057 1.017875 Vib (Bot) 6 0.227134D+01 0.356282 0.820371 Vib (Bot) 7 0.200380D+01 0.301855 0.695046 Vib (Bot) 8 0.170504D+01 0.231734 0.533588 Vib (Bot) 9 0.147783D+01 0.169624 0.390574 Vib (Bot) 10 0.122366D+01 0.087660 0.201845 Vib (Bot) 11 0.110558D+01 0.043592 0.100374 Vib (Bot) 12 0.938372D+00 -0.027625 -0.063609 Vib (Bot) 13 0.832996D+00 -0.079357 -0.182726 Vib (Bot) 14 0.762241D+00 -0.117908 -0.271492 Vib (Bot) 15 0.650372D+00 -0.186838 -0.430211 Vib (Bot) 16 0.604840D+00 -0.218359 -0.502791 Vib (Bot) 17 0.573071D+00 -0.241791 -0.556745 Vib (Bot) 18 0.466597D+00 -0.331058 -0.762289 Vib (Bot) 19 0.410205D+00 -0.386999 -0.891098 Vib (Bot) 20 0.406294D+00 -0.391160 -0.900678 Vib (Bot) 21 0.398318D+00 -0.399770 -0.920504 Vib (Bot) 22 0.382518D+00 -0.417349 -0.960981 Vib (Bot) 23 0.324267D+00 -0.489097 -1.126187 Vib (Bot) 24 0.307567D+00 -0.512060 -1.179061 Vib (Bot) 25 0.290350D+00 -0.537078 -1.236668 Vib (Bot) 26 0.288910D+00 -0.539238 -1.241642 Vib (Bot) 27 0.246448D+00 -0.608275 -1.400606 Vib (Bot) 28 0.240260D+00 -0.619318 -1.426033 Vib (V=0) 0.212045D+08 7.326428 16.869724 Vib (V=0) 1 0.105433D+02 1.022977 2.355491 Vib (V=0) 2 0.762002D+01 0.881956 2.030779 Vib (V=0) 3 0.541119D+01 0.733293 1.688468 Vib (V=0) 4 0.388565D+01 0.589463 1.357290 Vib (V=0) 5 0.331211D+01 0.520105 1.197587 Vib (V=0) 6 0.282572D+01 0.451130 1.038765 Vib (V=0) 7 0.256524D+01 0.409128 0.942052 Vib (V=0) 8 0.227684D+01 0.357332 0.822788 Vib (V=0) 9 0.206012D+01 0.313893 0.722765 Vib (V=0) 10 0.182187D+01 0.260517 0.599863 Vib (V=0) 11 0.171339D+01 0.233856 0.538474 Vib (V=0) 12 0.156327D+01 0.194034 0.446779 Vib (V=0) 13 0.147154D+01 0.167771 0.386307 Vib (V=0) 14 0.141160D+01 0.149711 0.344723 Vib (V=0) 15 0.132036D+01 0.120691 0.277901 Vib (V=0) 16 0.128475D+01 0.108818 0.250564 Vib (V=0) 17 0.126053D+01 0.100554 0.231535 Vib (V=0) 18 0.118390D+01 0.073313 0.168810 Vib (V=0) 19 0.114674D+01 0.059464 0.136920 Vib (V=0) 20 0.114426D+01 0.058526 0.134761 Vib (V=0) 21 0.113926D+01 0.056624 0.130382 Vib (V=0) 22 0.112954D+01 0.052901 0.121810 Vib (V=0) 23 0.109594D+01 0.039788 0.091616 Vib (V=0) 24 0.108702D+01 0.036239 0.083444 Vib (V=0) 25 0.107819D+01 0.032695 0.075283 Vib (V=0) 26 0.107747D+01 0.032404 0.074613 Vib (V=0) 27 0.105744D+01 0.024255 0.055848 Vib (V=0) 28 0.105473D+01 0.023141 0.053284 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.176412D+09 8.246528 18.988333 Rotational 0.819383D+07 6.913487 15.918892 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003139 -0.000000300 -0.000001000 2 8 -0.000006301 0.000000005 0.000003331 3 6 0.000005169 0.000003044 -0.000002863 4 6 -0.000000071 -0.000001626 -0.000005835 5 6 -0.000009576 -0.000011895 0.000013594 6 6 -0.000059919 0.000097020 0.000054946 7 6 0.000004332 -0.000069981 0.000012529 8 6 0.000022073 0.000055381 -0.000043940 9 6 0.000009104 -0.000052616 0.000020216 10 6 0.000001857 0.000017831 -0.000003851 11 6 0.000014118 0.000011030 -0.000013462 12 6 -0.000018155 -0.000012011 0.000016577 13 6 0.000014057 0.000010505 -0.000008594 14 6 -0.000017642 -0.000040232 0.000010568 15 1 0.000014440 0.000004989 -0.000002529 16 1 -0.000000361 0.000000755 0.000000131 17 7 0.000018633 0.000012397 -0.000014609 18 8 0.000003429 0.000007865 -0.000003644 19 8 -0.000004287 -0.000001768 0.000003856 20 1 -0.000006748 -0.000009217 0.000002323 21 1 -0.000013223 -0.000018988 0.000006475 22 1 0.000002067 -0.000001345 -0.000002160 23 1 0.000027498 0.000013604 -0.000018845 24 6 0.000004784 -0.000000151 -0.000002880 25 6 -0.000002239 0.000002420 -0.000007105 26 1 0.000001743 0.000000019 -0.000008076 27 1 0.000003453 -0.000000969 -0.000007619 28 1 0.000008863 -0.000010844 -0.000027467 29 1 0.000000039 0.000000584 0.000000281 30 1 0.000000692 0.000002584 -0.000002368 31 1 0.000000158 0.000001825 -0.000000535 32 1 0.000000626 0.000003236 -0.000000550 33 8 -0.000016540 -0.000022971 0.000004767 34 1 -0.000005210 0.000009817 0.000028339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097020 RMS 0.000019919 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117066 RMS 0.000017232 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 --- -0.01515 0.00059 0.00176 0.00388 0.00460 Eigenvalues --- 0.00772 0.01173 0.01266 0.01276 0.01500 Eigenvalues --- 0.01535 0.01612 0.01732 0.01746 0.01805 Eigenvalues --- 0.01943 0.01973 0.02072 0.02126 0.02177 Eigenvalues --- 0.02209 0.02261 0.02439 0.02675 0.02703 Eigenvalues --- 0.02730 0.02774 0.02847 0.03105 0.03579 Eigenvalues --- 0.08522 0.08559 0.08848 0.10431 0.10854 Eigenvalues --- 0.10919 0.11119 0.11306 0.11370 0.11770 Eigenvalues --- 0.11831 0.12490 0.12527 0.12744 0.12803 Eigenvalues --- 0.14393 0.16818 0.17379 0.17782 0.18258 Eigenvalues --- 0.18689 0.18861 0.19264 0.19419 0.20079 Eigenvalues --- 0.21865 0.21990 0.22538 0.24588 0.26199 Eigenvalues --- 0.27888 0.30496 0.31333 0.31979 0.32515 Eigenvalues --- 0.32812 0.32838 0.33923 0.34184 0.34793 Eigenvalues --- 0.34967 0.35530 0.35575 0.35779 0.35962 Eigenvalues --- 0.36270 0.36561 0.36624 0.36983 0.37178 Eigenvalues --- 0.38796 0.39137 0.41005 0.41166 0.43278 Eigenvalues --- 0.43629 0.44254 0.45525 0.45908 0.48425 Eigenvalues --- 0.48829 0.49820 0.51803 0.52104 0.52168 Eigenvalues --- 0.65329 Eigenvectors required to have negative eigenvalues: R16 R32 D26 D23 D36 1 0.82200 0.23918 -0.18712 -0.18425 -0.15397 D37 D32 D33 D35 D34 1 -0.15309 -0.14399 -0.14311 0.12204 0.12116 Angle between quadratic step and forces= 78.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00635663 RMS(Int)= 0.00005583 Iteration 2 RMS(Cart)= 0.00005344 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69780 -0.00000 0.00000 -0.00003 -0.00003 2.69777 R2 2.05484 -0.00000 0.00000 0.00000 0.00000 2.05485 R3 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R4 2.06511 0.00000 0.00000 0.00001 0.00001 2.06512 R5 2.57965 0.00000 0.00000 0.00007 0.00007 2.57971 R6 2.63796 -0.00000 0.00000 -0.00009 -0.00009 2.63787 R7 2.64125 -0.00001 0.00000 0.00001 0.00001 2.64125 R8 2.63115 0.00000 0.00000 0.00013 0.00013 2.63127 R9 2.04298 0.00000 0.00000 0.00001 0.00001 2.04299 R10 2.63988 -0.00001 0.00000 -0.00011 -0.00011 2.63977 R11 2.04256 -0.00001 0.00000 -0.00004 -0.00004 2.04251 R12 2.80342 0.00002 0.00000 0.00031 0.00031 2.80373 R13 2.65328 0.00000 0.00000 0.00009 0.00009 2.65337 R14 2.61146 0.00004 0.00000 -0.00007 -0.00007 2.61140 R15 2.04370 -0.00000 0.00000 0.00001 0.00001 2.04371 R16 4.18967 -0.00001 0.00000 -0.00114 -0.00114 4.18853 R17 2.69900 0.00003 0.00000 0.00006 0.00006 2.69906 R18 2.05292 -0.00000 0.00000 0.00001 0.00001 2.05292 R19 2.69105 -0.00000 0.00000 -0.00001 -0.00001 2.69104 R20 2.68998 0.00000 0.00000 -0.00002 -0.00002 2.68995 R21 2.59462 0.00000 0.00000 0.00002 0.00002 2.59464 R22 2.04827 -0.00000 0.00000 -0.00000 -0.00000 2.04826 R23 2.65293 -0.00001 0.00000 -0.00003 -0.00003 2.65290 R24 2.04190 -0.00000 0.00000 0.00000 0.00000 2.04190 R25 2.65340 -0.00001 0.00000 -0.00004 -0.00004 2.65336 R26 2.68514 0.00001 0.00000 0.00006 0.00006 2.68521 R27 2.59592 0.00000 0.00000 0.00002 0.00002 2.59594 R28 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R29 2.04110 -0.00001 0.00000 -0.00002 -0.00002 2.04107 R30 2.35520 -0.00000 0.00000 -0.00003 -0.00003 2.35517 R31 2.35506 -0.00000 0.00000 -0.00003 -0.00003 2.35503 R32 4.39061 -0.00002 0.00000 -0.00234 -0.00234 4.38827 R33 2.61733 0.00000 0.00000 -0.00001 -0.00001 2.61731 R34 2.04616 0.00000 0.00000 0.00003 0.00003 2.04618 R35 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R36 1.82335 -0.00000 0.00000 0.00008 0.00008 1.82343 A1 1.84726 0.00000 0.00000 0.00002 0.00002 1.84727 A2 1.94052 0.00000 0.00000 0.00002 0.00002 1.94054 A3 1.94045 0.00000 0.00000 0.00001 0.00001 1.94046 A4 1.91082 0.00000 0.00000 -0.00000 -0.00000 1.91081 A5 1.91069 -0.00000 0.00000 -0.00001 -0.00001 1.91068 A6 1.91289 -0.00000 0.00000 -0.00003 -0.00003 1.91286 A7 2.06501 -0.00000 0.00000 -0.00005 -0.00005 2.06496 A8 2.17504 0.00000 0.00000 0.00004 0.00004 2.17508 A9 2.02637 0.00000 0.00000 -0.00001 -0.00001 2.02636 A10 2.08177 -0.00000 0.00000 -0.00003 -0.00003 2.08174 A11 2.09063 0.00000 0.00000 0.00010 0.00010 2.09074 A12 2.11193 -0.00000 0.00000 -0.00002 -0.00002 2.11191 A13 2.08062 0.00000 0.00000 -0.00008 -0.00008 2.08053 A14 2.12645 0.00001 0.00000 -0.00009 -0.00009 2.12637 A15 2.09506 -0.00000 0.00000 0.00026 0.00026 2.09532 A16 2.06127 -0.00000 0.00000 -0.00018 -0.00018 2.06109 A17 2.12656 0.00004 0.00000 0.00100 0.00100 2.12756 A18 2.04800 -0.00001 0.00000 0.00001 0.00001 2.04801 A19 2.10249 -0.00003 0.00000 -0.00084 -0.00084 2.10165 A20 2.21407 0.00007 0.00000 -0.00012 -0.00012 2.21395 A21 1.98226 -0.00002 0.00000 0.00038 0.00038 1.98263 A22 1.72647 -0.00004 0.00000 -0.00076 -0.00076 1.72571 A23 2.00152 -0.00004 0.00000 -0.00010 -0.00010 2.00142 A24 1.89593 0.00001 0.00000 0.00103 0.00103 1.89695 A25 2.26825 0.00012 0.00000 0.00042 0.00042 2.26867 A26 2.01515 -0.00006 0.00000 -0.00015 -0.00015 2.01500 A27 1.99501 -0.00006 0.00000 -0.00023 -0.00023 1.99478 A28 2.07318 -0.00003 0.00000 -0.00011 -0.00011 2.07308 A29 2.17698 0.00003 0.00000 0.00012 0.00012 2.17710 A30 2.03197 -0.00001 0.00000 -0.00002 -0.00002 2.03195 A31 2.13410 0.00001 0.00000 0.00004 0.00004 2.13414 A32 2.06985 -0.00000 0.00000 -0.00001 -0.00001 2.06984 A33 2.07920 -0.00000 0.00000 -0.00003 -0.00003 2.07917 A34 2.08638 -0.00000 0.00000 -0.00002 -0.00002 2.08635 A35 2.10990 0.00000 0.00000 0.00000 0.00000 2.10991 A36 2.08691 0.00000 0.00000 0.00002 0.00002 2.08693 A37 2.09336 -0.00000 0.00000 0.00001 0.00001 2.09337 A38 2.09492 0.00000 0.00000 0.00003 0.00003 2.09495 A39 2.09484 -0.00000 0.00000 -0.00005 -0.00005 2.09479 A40 2.09556 0.00000 0.00000 0.00001 0.00001 2.09557 A41 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A42 2.10484 -0.00000 0.00000 -0.00001 -0.00001 2.10483 A43 2.12448 0.00001 0.00000 0.00002 0.00002 2.12450 A44 2.08429 -0.00000 0.00000 0.00001 0.00001 2.08430 A45 2.07422 -0.00000 0.00000 -0.00004 -0.00004 2.07418 A46 2.07861 0.00000 0.00000 0.00002 0.00002 2.07863 A47 2.07909 -0.00000 0.00000 -0.00004 -0.00004 2.07905 A48 2.12549 0.00000 0.00000 0.00002 0.00002 2.12551 A49 2.12145 0.00001 0.00000 0.00004 0.00004 2.12149 A50 2.08522 -0.00000 0.00000 -0.00007 -0.00007 2.08516 A51 2.07640 -0.00000 0.00000 0.00003 0.00003 2.07643 A52 2.09790 0.00000 0.00000 -0.00003 -0.00003 2.09788 A53 2.07756 -0.00000 0.00000 0.00002 0.00002 2.07757 A54 2.10770 -0.00000 0.00000 0.00001 0.00001 2.10771 A55 1.59899 -0.00000 0.00000 0.00191 0.00191 1.60090 A56 1.58635 -0.00001 0.00000 -0.01180 -0.01180 1.57456 D1 -3.13869 -0.00000 0.00000 -0.00016 -0.00016 -3.13885 D2 -1.06524 -0.00000 0.00000 -0.00014 -0.00014 -1.06538 D3 1.07124 -0.00000 0.00000 -0.00016 -0.00016 1.07108 D4 -0.00566 -0.00000 0.00000 0.00034 0.00034 -0.00531 D5 3.13232 0.00000 0.00000 0.00054 0.00054 3.13286 D6 3.14091 -0.00000 0.00000 -0.00015 -0.00015 3.14077 D7 -0.00360 -0.00000 0.00000 -0.00028 -0.00028 -0.00388 D8 0.00304 -0.00000 0.00000 -0.00035 -0.00035 0.00270 D9 -3.14147 -0.00001 0.00000 -0.00048 -0.00048 3.14124 D10 3.13807 0.00000 0.00000 0.00014 0.00014 3.13821 D11 -0.01094 0.00000 0.00000 0.00044 0.00044 -0.01049 D12 -0.00693 0.00000 0.00000 0.00032 0.00032 -0.00661 D13 3.12725 0.00001 0.00000 0.00062 0.00062 3.12787 D14 0.01067 -0.00000 0.00000 -0.00014 -0.00014 0.01053 D15 3.12126 -0.00002 0.00000 -0.00035 -0.00035 3.12091 D16 -3.12805 0.00000 0.00000 -0.00001 -0.00001 -3.12806 D17 -0.01746 -0.00001 0.00000 -0.00022 -0.00022 -0.01768 D18 -3.04295 -0.00001 0.00000 -0.00093 -0.00094 -3.04388 D19 -0.01970 0.00001 0.00000 0.00062 0.00062 -0.01908 D20 0.12907 0.00001 0.00000 -0.00074 -0.00074 0.12833 D21 -3.13087 0.00002 0.00000 0.00082 0.00082 -3.13005 D22 -2.64287 0.00001 0.00000 0.00626 0.00626 -2.63661 D23 0.95782 -0.00000 0.00000 0.00585 0.00585 0.96368 D24 -0.52316 0.00003 0.00000 0.00689 0.00689 -0.51627 D25 0.62070 -0.00001 0.00000 0.00459 0.00459 0.62529 D26 -2.06180 -0.00002 0.00000 0.00419 0.00419 -2.05761 D27 2.74040 0.00001 0.00000 0.00522 0.00522 2.74563 D28 0.01567 -0.00001 0.00000 -0.00064 -0.00064 0.01503 D29 -3.10995 -0.00001 0.00000 -0.00103 -0.00103 -3.11098 D30 3.04065 0.00001 0.00000 0.00102 0.00102 3.04167 D31 -0.08498 0.00001 0.00000 0.00064 0.00064 -0.08434 D32 0.52906 -0.00001 0.00000 -0.00187 -0.00187 0.52719 D33 -2.72468 -0.00001 0.00000 -0.00137 -0.00137 -2.72605 D34 -3.07592 0.00000 0.00000 -0.00135 -0.00135 -3.07727 D35 -0.04648 0.00001 0.00000 -0.00085 -0.00085 -0.04733 D36 -1.51656 -0.00001 0.00000 -0.00171 -0.00171 -1.51827 D37 1.51288 -0.00001 0.00000 -0.00121 -0.00121 1.51168 D38 -2.76547 -0.00004 0.00000 -0.02891 -0.02891 -2.79438 D39 -0.42816 0.00002 0.00000 -0.02897 -0.02897 -0.45712 D40 -3.02373 -0.00001 0.00000 -0.00100 -0.00100 -3.02473 D41 0.16908 0.00001 0.00000 -0.00068 -0.00068 0.16840 D42 0.22897 -0.00001 0.00000 -0.00150 -0.00150 0.22747 D43 -2.86141 0.00000 0.00000 -0.00118 -0.00118 -2.86259 D44 -3.12735 0.00003 0.00000 0.00161 0.00161 -3.12574 D45 0.02317 0.00002 0.00000 0.00150 0.00150 0.02467 D46 -0.03275 0.00001 0.00000 0.00131 0.00131 -0.03144 D47 3.11777 0.00001 0.00000 0.00120 0.00120 3.11898 D48 3.11839 -0.00003 0.00000 -0.00143 -0.00143 3.11696 D49 -0.00215 -0.00001 0.00000 -0.00062 -0.00062 -0.00277 D50 0.02691 -0.00001 0.00000 -0.00111 -0.00111 0.02580 D51 -3.09363 0.00001 0.00000 -0.00030 -0.00030 -3.09393 D52 0.01352 -0.00000 0.00000 -0.00059 -0.00059 0.01293 D53 -3.12817 -0.00000 0.00000 -0.00029 -0.00029 -3.12846 D54 -3.13705 -0.00000 0.00000 -0.00049 -0.00049 -3.13753 D55 0.00445 -0.00000 0.00000 -0.00018 -0.00018 0.00427 D56 0.01286 -0.00001 0.00000 -0.00038 -0.00038 0.01248 D57 -3.14099 -0.00001 0.00000 -0.00088 -0.00088 3.14132 D58 -3.12864 -0.00001 0.00000 -0.00068 -0.00068 -3.12932 D59 0.00070 -0.00002 0.00000 -0.00118 -0.00118 -0.00048 D60 -0.01845 0.00001 0.00000 0.00058 0.00058 -0.01787 D61 3.11063 -0.00000 0.00000 0.00030 0.00030 3.11093 D62 3.13540 0.00001 0.00000 0.00107 0.00107 3.13647 D63 -0.01871 0.00001 0.00000 0.00080 0.00080 -0.01791 D64 -0.00270 -0.00000 0.00000 -0.00200 -0.00200 -0.00469 D65 3.13829 -0.00000 0.00000 -0.00196 -0.00196 3.13634 D66 3.12663 -0.00001 0.00000 -0.00249 -0.00249 3.12414 D67 -0.01556 -0.00001 0.00000 -0.00245 -0.00245 -0.01802 D68 -0.00224 0.00000 0.00000 0.00020 0.00020 -0.00204 D69 3.11842 -0.00002 0.00000 -0.00060 -0.00060 3.11782 D70 -3.13115 0.00001 0.00000 0.00048 0.00048 -3.13068 D71 -0.01050 -0.00001 0.00000 -0.00033 -0.00033 -0.01082 D72 1.60201 0.00002 0.00000 0.02687 0.02687 1.62889 D73 -0.00268 0.00000 0.00000 0.00018 0.00018 -0.00250 D74 -3.13673 -0.00000 0.00000 -0.00012 -0.00012 -3.13685 D75 3.12303 0.00001 0.00000 0.00056 0.00056 3.12359 D76 -0.01102 0.00000 0.00000 0.00026 0.00026 -0.01076 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.048083 0.001800 NO RMS Displacement 0.006358 0.001200 NO Predicted change in Energy=-1.212667D-06 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4276 -DE/DX = 0.0 ! ! R2 R(1,30) 1.0874 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3651 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3959 -DE/DX = 0.0 ! ! R7 R(3,25) 1.3977 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3924 -DE/DX = 0.0 ! ! R9 R(4,29) 1.0811 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3969 -DE/DX = 0.0 ! ! R11 R(5,28) 1.0809 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4837 -DE/DX = 0.0 ! ! R13 R(6,24) 1.4041 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3819 -DE/DX = 0.0 ! ! R15 R(7,23) 1.0815 -DE/DX = 0.0 ! ! R16 R(7,33) 2.2165 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4283 -DE/DX = 0.0 ! ! R18 R(8,22) 1.0864 -DE/DX = 0.0 ! ! R19 R(9,10) 1.424 -DE/DX = 0.0 ! ! R20 R(9,14) 1.4235 -DE/DX = 0.0 ! ! R21 R(10,11) 1.373 -DE/DX = 0.0 ! ! R22 R(10,21) 1.0839 -DE/DX = 0.0 ! ! R23 R(11,12) 1.4039 -DE/DX = 0.0 ! ! R24 R(11,20) 1.0805 -DE/DX = 0.0 ! ! R25 R(12,13) 1.4041 -DE/DX = 0.0 ! ! R26 R(12,17) 1.4209 -DE/DX = 0.0 ! ! R27 R(13,14) 1.3737 -DE/DX = 0.0 ! ! R28 R(13,16) 1.0807 -DE/DX = 0.0 ! ! R29 R(14,15) 1.0801 -DE/DX = 0.0 ! ! R30 R(17,18) 1.2463 -DE/DX = 0.0 ! ! R31 R(17,19) 1.2462 -DE/DX = 0.0 ! ! R32 R(23,33) 2.3222 -DE/DX = 0.0 ! ! R33 R(24,25) 1.385 -DE/DX = 0.0 ! ! R34 R(24,27) 1.0828 -DE/DX = 0.0 ! ! R35 R(25,26) 1.0835 -DE/DX = 0.0 ! ! R36 R(33,34) 0.9649 -DE/DX = 0.0 ! ! A1 A(2,1,30) 105.841 -DE/DX = 0.0 ! ! A2 A(2,1,31) 111.1848 -DE/DX = 0.0 ! ! A3 A(2,1,32) 111.1799 -DE/DX = 0.0 ! ! A4 A(30,1,31) 109.4815 -DE/DX = 0.0 ! ! A5 A(30,1,32) 109.4738 -DE/DX = 0.0 ! ! A6 A(31,1,32) 109.5991 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3137 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.623 -DE/DX = 0.0 ! ! A9 A(2,3,25) 116.1018 -DE/DX = 0.0 ! ! A10 A(4,3,25) 119.2749 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.7905 -DE/DX = 0.0 ! ! A12 A(3,4,29) 121.0034 -DE/DX = 0.0 ! ! A13 A(5,4,29) 119.2059 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.8319 -DE/DX = 0.0 ! ! A15 A(4,5,28) 120.0531 -DE/DX = 0.0 ! ! A16 A(6,5,28) 118.0918 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.9004 -DE/DX = 0.0 ! ! A18 A(5,6,24) 117.3422 -DE/DX = 0.0 ! ! A19 A(7,6,24) 120.4155 -DE/DX = 0.0 ! ! A20 A(6,7,8) 126.8498 -DE/DX = 0.0001 ! ! A21 A(6,7,23) 113.5964 -DE/DX = 0.0 ! ! A22 A(6,7,33) 98.8757 -DE/DX = 0.0 ! ! A23 A(8,7,23) 114.6731 -DE/DX = 0.0 ! ! A24 A(8,7,33) 108.6875 -DE/DX = 0.0 ! ! A25 A(7,8,9) 129.9853 -DE/DX = 0.0001 ! ! A26 A(7,8,22) 115.4508 -DE/DX = -0.0001 ! ! A27 A(9,8,22) 114.2928 -DE/DX = -0.0001 ! ! A28 A(8,9,10) 118.7785 -DE/DX = 0.0 ! ! A29 A(8,9,14) 124.7384 -DE/DX = 0.0 ! ! A30 A(10,9,14) 116.4219 -DE/DX = 0.0 ! ! A31 A(9,10,11) 122.2775 -DE/DX = 0.0 ! ! A32 A(9,10,21) 118.5932 -DE/DX = 0.0 ! ! A33 A(11,10,21) 119.1275 -DE/DX = 0.0 ! ! A34 A(10,11,12) 119.5393 -DE/DX = 0.0 ! ! A35 A(10,11,20) 120.8887 -DE/DX = 0.0 ! ! A36 A(12,11,20) 119.572 -DE/DX = 0.0 ! ! A37 A(11,12,13) 119.9413 -DE/DX = 0.0 ! ! A38 A(11,12,17) 120.0319 -DE/DX = 0.0 ! ! A39 A(13,12,17) 120.0228 -DE/DX = 0.0 ! ! A40 A(12,13,14) 120.0673 -DE/DX = 0.0 ! ! A41 A(12,13,16) 119.331 -DE/DX = 0.0 ! ! A42 A(14,13,16) 120.5976 -DE/DX = 0.0 ! ! A43 A(9,14,13) 121.725 -DE/DX = 0.0 ! ! A44 A(9,14,15) 119.4217 -DE/DX = 0.0 ! ! A45 A(13,14,15) 118.8418 -DE/DX = 0.0 ! ! A46 A(12,17,18) 119.0965 -DE/DX = 0.0 ! ! A47 A(12,17,19) 119.1205 -DE/DX = 0.0 ! ! A48 A(18,17,19) 121.783 -DE/DX = 0.0 ! ! A49 A(6,24,25) 121.5526 -DE/DX = 0.0 ! ! A50 A(6,24,27) 119.4708 -DE/DX = 0.0 ! ! A51 A(25,24,27) 118.9707 -DE/DX = 0.0 ! ! A52 A(3,25,24) 120.1994 -DE/DX = 0.0 ! ! A53 A(3,25,26) 119.0362 -DE/DX = 0.0 ! ! A54 A(24,25,26) 120.7631 -DE/DX = 0.0 ! ! A55 A(7,33,34) 91.7246 -DE/DX = 0.0 ! ! A56 A(23,33,34) 90.2155 -DE/DX = 0.0 ! ! D1 D(30,1,2,3) -179.8427 -DE/DX = 0.0 ! ! D2 D(31,1,2,3) -61.042 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 61.3685 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -0.3045 -DE/DX = 0.0 ! ! D5 D(1,2,3,25) 179.4995 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.9527 -DE/DX = 0.0 ! ! D7 D(2,3,4,29) -0.2223 -DE/DX = 0.0 ! ! D8 D(25,3,4,5) 0.1545 -DE/DX = 0.0 ! ! D9 D(25,3,4,29) 179.9795 -DE/DX = 0.0 ! ! D10 D(2,3,25,24) 179.8064 -DE/DX = 0.0 ! ! D11 D(2,3,25,26) -0.6013 -DE/DX = 0.0 ! ! D12 D(4,3,25,24) -0.3786 -DE/DX = 0.0 ! ! D13 D(4,3,25,26) 179.2138 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.6034 -DE/DX = 0.0 ! ! D15 D(3,4,5,28) 178.8152 -DE/DX = 0.0 ! ! D16 D(29,4,5,6) -179.2248 -DE/DX = 0.0 ! ! D17 D(29,4,5,28) -1.013 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -174.4018 -DE/DX = 0.0 ! ! D19 D(4,5,6,24) -1.093 -DE/DX = 0.0 ! ! D20 D(28,5,6,7) 7.3528 -DE/DX = 0.0 ! ! D21 D(28,5,6,24) -179.3385 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -151.0665 -DE/DX = 0.0 ! ! D23 D(5,6,7,23) 55.2145 -DE/DX = 0.0 ! ! D24 D(5,6,7,33) -29.5804 -DE/DX = 0.0 ! ! D25 D(24,6,7,8) 35.8267 -DE/DX = 0.0 ! ! D26 D(24,6,7,23) -117.8923 -DE/DX = 0.0 ! ! D27 D(24,6,7,33) 157.3128 -DE/DX = 0.0 ! ! D28 D(5,6,24,25) 0.8614 -DE/DX = 0.0 ! ! D29 D(5,6,24,27) -178.2458 -DE/DX = 0.0 ! ! D30 D(7,6,24,25) 174.2747 -DE/DX = 0.0 ! ! D31 D(7,6,24,27) -4.8326 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 30.2058 -DE/DX = 0.0 ! ! D33 D(6,7,8,22) -156.1912 -DE/DX = 0.0 ! ! D34 D(23,7,8,9) -176.3147 -DE/DX = 0.0 ! ! D35 D(23,7,8,22) -2.7117 -DE/DX = 0.0 ! ! D36 D(33,7,8,9) -86.9904 -DE/DX = 0.0 ! ! D37 D(33,7,8,22) 86.6126 -DE/DX = 0.0 ! ! D38 D(6,7,33,34) -160.1061 -DE/DX = 0.0 ! ! D39 D(8,7,33,34) -26.1912 -DE/DX = 0.0 ! ! D40 D(7,8,9,10) -173.3042 -DE/DX = 0.0 ! ! D41 D(7,8,9,14) 9.6485 -DE/DX = 0.0 ! ! D42 D(22,8,9,10) 13.0328 -DE/DX = 0.0 ! ! D43 D(22,8,9,14) -164.0144 -DE/DX = 0.0 ! ! D44 D(8,9,10,11) -179.0918 -DE/DX = 0.0 ! ! D45 D(8,9,10,21) 1.4136 -DE/DX = 0.0 ! ! D46 D(14,9,10,11) -1.8011 -DE/DX = 0.0 ! ! D47 D(14,9,10,21) 178.7043 -DE/DX = 0.0 ! ! D48 D(8,9,14,13) 178.5886 -DE/DX = 0.0 ! ! D49 D(8,9,14,15) -0.159 -DE/DX = 0.0 ! ! D50 D(10,9,14,13) 1.4785 -DE/DX = 0.0 ! ! D51 D(10,9,14,15) -177.2691 -DE/DX = 0.0 ! ! D52 D(9,10,11,12) 0.7407 -DE/DX = 0.0 ! ! D53 D(9,10,11,20) -179.2474 -DE/DX = 0.0 ! ! D54 D(21,10,11,12) -179.7674 -DE/DX = 0.0 ! ! D55 D(21,10,11,20) 0.2446 -DE/DX = 0.0 ! ! D56 D(10,11,12,13) 0.7149 -DE/DX = 0.0 ! ! D57 D(10,11,12,17) 179.9844 -DE/DX = 0.0 ! ! D58 D(20,11,12,13) -179.2969 -DE/DX = 0.0 ! ! D59 D(20,11,12,17) -0.0274 -DE/DX = 0.0 ! ! D60 D(11,12,13,14) -1.0239 -DE/DX = 0.0 ! ! D61 D(11,12,13,16) 178.2433 -DE/DX = 0.0 ! ! D62 D(17,12,13,14) 179.7066 -DE/DX = 0.0 ! ! D63 D(17,12,13,16) -1.0262 -DE/DX = 0.0 ! ! D64 D(11,12,17,18) -0.2689 -DE/DX = 0.0 ! ! D65 D(11,12,17,19) 179.6988 -DE/DX = 0.0 ! ! D66 D(13,12,17,18) 179.0 -DE/DX = 0.0 ! ! D67 D(13,12,17,19) -1.0324 -DE/DX = 0.0 ! ! D68 D(12,13,14,9) -0.1168 -DE/DX = 0.0 ! ! D69 D(12,13,14,15) 178.6378 -DE/DX = 0.0 ! ! D70 D(16,13,14,9) -179.3746 -DE/DX = 0.0 ! ! D71 D(16,13,14,15) -0.62 -DE/DX = 0.0 ! ! D72 D(34,23,33,7) 93.3282 -DE/DX = 0.0 ! ! D73 D(6,24,25,3) -0.1431 -DE/DX = 0.0 ! ! D74 D(6,24,25,26) -179.7284 -DE/DX = 0.0 ! ! D75 D(27,24,25,3) 178.9685 -DE/DX = 0.0 ! ! D76 D(27,24,25,26) -0.6167 -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 0.401496D+01 0.102050D+02 0.340403D+02 x -0.363039D+01 -0.922753D+01 -0.307797D+02 y -0.116934D+01 -0.297217D+01 -0.991409D+01 z 0.125412D+01 0.318765D+01 0.106329D+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 0.450000D+03 0.666831D+02 0.741949D+02 aniso 0.466701D+03 0.691580D+02 0.769486D+02 xx 0.462014D+03 0.684634D+02 0.761759D+02 yx -0.188858D+03 -0.279859D+02 -0.311385D+02 yy 0.517447D+03 0.766777D+02 0.853155D+02 zx -0.680476D+02 -0.100836D+02 -0.112195D+02 zy 0.163712D+03 0.242596D+02 0.269925D+02 zz 0.370538D+03 0.549081D+02 0.610935D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.76526942 1.51258626 2.42694787 8 2.52237213 -0.37605599 1.63718199 6 4.10309312 0.16822436 -0.32742213 6 4.12384438 2.45310486 -1.64564866 6 5.82314837 2.80567525 -3.62327390 6 7.51504448 0.91744737 -4.35883694 6 9.48025456 1.36915168 -6.30642470 6 10.52636687 -0.40119764 -7.91616426 6 9.44826099 -2.64283510 -8.96369681 6 11.02874732 -4.30589557 -10.37011808 6 10.12802711 -6.48044141 -11.46194270 6 7.55827286 -7.09554767 -11.22521892 6 5.92494422 -5.47501276 -9.90361483 6 6.84700377 -3.30997399 -8.80761356 1 5.55037068 -2.06945342 -7.83502405 1 3.94006924 -5.93897438 -9.77932261 7 6.60539501 -9.34180296 -12.34608978 8 8.07827396 -10.74110790 -13.53753200 8 4.32021423 -9.86015682 -12.11036266 1 11.37032733 -7.72415885 -12.50078924 1 13.01331999 -3.83912323 -10.56756723 1 12.39070518 0.05882384 -8.64217283 1 10.68657208 2.96678189 -5.89520731 6 7.47383481 -1.35592618 -2.99136953 6 5.80167811 -1.73439597 -1.01373214 1 5.79645992 -3.49533359 0.03081523 1 8.79562106 -2.84275207 -3.46988980 1 5.82184195 4.55828441 -4.67227542 1 2.83351106 3.96046436 -1.15917076 1 -0.27838733 0.68785559 3.99314692 1 1.73957215 3.21624738 3.06968440 1 -0.54460356 1.99597316 0.90535763 8 7.47268086 4.24310657 -8.60063460 1 8.51527891 3.88661658 -10.05339643 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.401496D+01 0.102050D+02 0.340403D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.401496D+01 0.102050D+02 0.340403D+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 0.450000D+03 0.666831D+02 0.741949D+02 aniso 0.466701D+03 0.691580D+02 0.769486D+02 xx 0.312226D+03 0.462672D+02 0.514792D+02 yx 0.250741D+02 0.371560D+01 0.413416D+01 yy 0.670801D+03 0.994025D+02 0.110600D+03 zx -0.418805D+02 -0.620606D+01 -0.690517D+01 zy 0.181401D+03 0.268809D+02 0.299090D+02 zz 0.366972D+03 0.543796D+02 0.605054D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-311+G(2d,p)\C15H14N1O4(1-)\ESSELMAN \31-Mar-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-311+G(2d,p) Freq\\C15H14O4N(-1) (Z) intermediate E1cB TS2 (H2O)\\-1 ,1\C,-1.1692216966,0.2933845971,1.0004561805\O,-0.2402351019,-0.706309 8617,1.4195900009\C,0.957362817,-0.3019742876,1.9350963239\C,1.3496320 928,1.0299445164,2.0792774029\C,2.5974750319,1.3288032669,2.6198257533 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